Articles about the World of Physics
L.Delle Site
Multidisziplinaritaet in Deutschland: Mehrwert oder Beschraenkung?
Multidisciplinarity in Germany: Added Value or Limitation? (English Version)
Physik Journal 12, 17 (2013)
Luigi Delle Site
Commentary: Surviving scientist burnout
Physics Today 70, 11 (2017)
link to the article
Books and Special Issues
Volker Bach and Luigi Delle Site Eds.:
"Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View"
Springer Verlag 2014
Book Series: Studies in Mathematical Physics
Carsten Hartmann and Luigi Delle Site Eds.:
"Discussion and Debate: Recurrent Problems in Scale Bridging Techniques in Molecular Simulation"
What are the Current Options?
European Physical Journal Special Topics (EPJ-ST) Vol. 224, No. 12 (2015)
L.Delle Site, M.Deserno, B.Duenweg, C.Holm, C.Peter and H.Pleiner Eds.:
"Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications"
Dedicated to Kurt Kremer on the occasion of his 60th birthday
European Physical Journal Special Topics (EPJ-ST) Vol. 225, No. 8-9 (2016)
Luigi Delle Site and Christof Schuette Eds.:
"Computation in Molecular Modeling"
Computation (2018)
Luigi Delle Site Ed:
"Molecular Simulation for the next decade"
Advanced Theory and Simulations Vol. 4 (2021)
Volker Bach and Luigi Delle Site Eds:
"Mathematical Physics and Numerical Simulation of Many-Particle Systems"
Letters in Mathematical Physics (2022-2023)
Luigi Delle Site, Maria Lukacova, Edriss Titi and Rupert Klein Eds:
"Cascades of Scales - Applications and Mathematical Methodologies"
Journal of Mathematical Physics (2023)
Book Chapters
(12)
Matej Praprotnik, Robin Cortes-Huerto, Raffaello Potestio and Luigi Delle Site:
"Adaptive Resolution Molecular Dynamics Technique "
in Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling
Wanda Andreoni and Sidney Yip Eds, Springer, Cham (2018)
link to pdf
(11)
V.Bach and L.Delle Site:
"On Some Open Problems in Many-Electron Theory"
in "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View"
V.Bach and L.Delle Site Eds. Studies in Mathematical Physics 2014
http://arxiv.org/abs/1406.4475
(10)
L.Delle Site:
" Levy-Lieb Principle meets Quantum Monte Carlo "
in "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View"
V.Bach and L.Delle Site Eds. Studies in Mathematical Physics 2014
arXiv preprint arXiv:1311.5019
(9)
M.Praprotnik and L.Delle Site:
"Multiscale Molecular Modeling "
in "Biomolecular Simulations: Methods and Protocols"
L.Monticelli and E.Salonen Eds. Vol.924, 567-583 (2012)
Methods Mol. Biol. Springer-Science
(8)
L.Delle Site:
"Adaptive Resolution Molecular Dynamics: Extension to Quantum Problems "
in "Hierarchical Methods for Dynamics in Complex Molecular Systems"
IAS Winter School 2012, pg 391-400, NIC Series.
Link-to-pdf
(7)
Luca M.Ghiringhelli and Luigi Delle Site:
"Analytic approach and Monte Carlo sampling for electron correlations "
in "Recent Progress in Orbital-Free DFT",
Y.A.Wang and T.A. Wesolowski Editors, World Scientific (2010).
Book Page
(6)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals "
in "Recent Progress in Orbital-Free DFT",
Y.A.Wang and T.A. Wesolowski Editors, World Scientific (2010).
Book Page
(5)
C.Junghans, M.Praprotnik and L.Delle Site:
"Adaptive Resolution Schemes "
in "Multiscale Simulation Methods in Molecular Sciences",
edited by J. Grotendorst, N. Attig, S. Blugel and D. Marx, NIC Series Volume 42, ISBN 978-3-9810843-8-2, Juelich 2009.
link to pdf
(4)
Luigi Delle Site:
"The Adaptive Resolution Simulation method (AdResS): Basic principles and mathematical challenges"
Reports of the Oberwolfach Mathematical Research Institute, 2008, pg.1105
Link to the volume
(3)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence for the kinetic energy. "
Lecture Series on Computer and Computational Science, Volume 1, pp.1-4 (2006)
(2)
L.Delle Site:
"Polymers near a Surface:
An ab initio Density Functional based Multiscale Modeling Approach."
in "Multiscale Modelling and Simulation""
S.Attinger, P.Koumoutsakos (Eds.)
Lecture Notes in Computational Science and Engineering, Vol. 39, pg.121 Springer-Verlag (2004).
(1)
Cameron Abrams, Luigi Delle Site, and Kurt Kremer:
"Multiscale Computer Simulations for Polymeric Materials in Bulk and near Surfaces"
in Bridging time scales: Molecular Simulations for the next decade"
P.Nielaba, M.Mareschal, G.Ciccotti Eds.
Lecture Notes in Physics 605 pg.143 ff. Springer-Verlag (2002)
Peer-Reviewed Articles
Year 2024
(152)
Mauricio del Razo and Luigi Delle Site:
"Dynamics of systems with varying number of particles: from Liouville equations to general master equations for open systems"
SciPost Physics (2024) accepted
Open Access
Year 2024
(151)
Luigi Delle Site, Rupert Klein, Maria Lukacova and Edriss Titi:
"Cascades of Scales: Applications and Mathematical Methodologies" (Editorial)
J. Math. Phys 65, 120401 (2024)
https://doi.org/10.1063/5.0239348
(150)
Sara Panahian Jand, Thomas D. Kühne and Luigi Delle Site:
"On the Physical Consistency of an Open Quantum Region with a Classical Reservoir in Molecular Simulation"
Advanced Theory and Simulations (2024)
DOI: 10.1002/adts.202400833
https://doi.org/10.1002/adts.202400833
(149)
Luigi Delle Site and Carsten Hartmann:
"Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction"
Mol. Phys. e2391484 (2024)
https://doi.org/10.1080/00268976.2024.2391484
Invited paper for the special issue celebrating the 80th birthday of Giovanni Ciccotti
(148)
Luigi Delle Site and Ana Djurdjevac:
"An effective Hamiltonian for the simulation of open quantum molecular systems"
J. Phys. A: Math. Theor. 57, 255002 (2024)
Open Access
(147)
Luigi Delle Site and Carsten Hartmann:
"Scaling law for the size dependence of a finite-range quantum gas"
Physical Review A 109, 022209 (2024)
https://link.aps.org/doi/10.1103/PhysRevA.109.022209
Year 2023
(146)
Benedikt M. Reible, Julian F. Hille, Carsten Hartmann and Luigi Delle Site :
"Finite size effects and thermodynamic accuracy in many-particle systems"
Physical Review Research 5, 023156 (2023)
Open Access
Year 2022
(145)
Sara Panahian Jand, Zahra Nourbakhsh and L.Delle Site:
"Nuclear Quantum Effects in Fullerene-Fullerene Aggregation in Water"
Frontiers in Chemistry, 10, 1072665 (2022)
Invited paper for the themed collection: Recent Advances in Computational Modelling of Biomolecular Complexes
Open Access
(144)
Abbas Gholami, Rupert Klein and Luigi Delle Site
"Simulation of a particle domain in a continuum, fluctuating hydrodynamics reservoir"
Phys.Rev.Lett. 129, 230603 (2022)
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.230603
(143)
Benedikt Reible, Carsten Hartmann and Luigi Delle Site
"Two-sided Bogoliubov inequality for quantum systems to estimate finite size effects in quantum molecular simulations"
Lett.Math.Phys.112, 97 (2022).
Open Access
(142)
Rupert Klein and Luigi Delle Site
"Derivation of Liouville-like equations for the n-state probability density of an open system with thermalized particle reservoirs and its link to molecular simulation"
J. Phys. A: Math. Theor. 55, 155002 (2022).
Open Access
(141)
Antonios Evangelakis, Sara Panahian Jand and Luigi Delle Site
"Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir"
ChemistryOpen, e202100286 (2002)
Open Access
Invited paper for the topical issue: H2Open - A Special Collection Celebrating Water and its Connecting Powers
(140)
Luigi Delle Site
"Investigation of water-mediated intermolecular interactions with the adaptive resolution simulation technique"
J. Phys.: Condens. Matter, 34, 115101 (2022)
https://doi.org/10.1088/1361-648X/ac29e2
(139)
A.Gholami, R.Klein and L.Delle Site:
"On the relation between pressure and coupling potential in adaptive resolution simulations of open systems in contact with a reservoir."
Advanced Theory and Simulations, 5, 2100212 (2022).
Invited paper for the Special Anniversary Issue (authored by board members)
Open Access
Year 2021
(138)
Robin Cortes-Huerto, Matej Praprotnik, Kurt Kremer, and Luigi Delle Site
"From Adaptive Resolution to Molecular Dynamics of Open Systems"
The European Physical Journal B, 94, 189 (2021)
Open Access
Invited paper for the topical issue: Recent progress and emerging trends in Molecular Dynamics
(137)
R.Klein, R.Ebrahimi Viand, F.Hoefling and L.Delle Site:
"Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests"
Advanced Theory and Simulations, 4, 2100071 (2021)
Open Access
(136)
L.Delle Site:
"Molecular Simulation for the next decade" (Editorial)
Advanced Theory and Simulations 4, 2100020 (2021)
link to pdf
(135)
A.Gholami, F.Hoefling, R.Klein and L.Delle Site:
"Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems"
Advanced Theory and Simulations 4, 2000303 (2021)
Open Access
Year 2020
(134)
Roya Ebrahimi Viand, Felix Hoefling, Rupert Klein, and Luigi Delle Site"Theory and Simulation of Open Systems out of Equilibrium"
J.Chem.Phys.153, 101102 (2020)(Communication)
https://aip.scitation.org/doi/10.1063/5.0014065
This paper was selected as Featured
(133)
Luigi Delle Site and Rupert Klein
"Liouville-type equations for the n-particle distribution functions of an open system"
Journal of Mathematical Physics, 61, 083102 (2020)
doi: 10.1063/5.0008262
(132)
Luigi Delle Site, Matej Praprotnik, John B. Bell and Rupert Klein
"Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications"
Advanced Theory and Simulations 3, 1900232 (2020)
Open Access
Year 2019
(131)
John Whittaker and Luigi Delle Site:
"Investigation of the hydration shell of a membrane in an open system molecular dynamics simulation"
Phys.Rev.Research 1, 033099 (2019)
Open Access
(130)
Luigi Sbailo and Luigi Delle Site:
"On the formalization of Asynchronous First Passage Algorithms"
J.Chem.Phys. 150, 134106 (2019)
https://doi.org/10.1063/1.5083147
(129)
L.Delle Site, C.Krekeler, J.Whittaker, A. Agarwal, R.Klein and F.Hoefling:
"Molecular dynamics of open systems: construction of a mean-field particle reservoir"
Communication
Advanced Theory and Simulations 2, 1900014 (2019)
Open Access
(128)
Giovanni Ciccotti and Luigi Delle Site:
"The physics of open systems for the simulation of complex molecular environments in soft matter"
Soft Matter 15, 2114-2124 (2019)
https://pubs.rsc.org/en/content/articlelanding/2019/sm/c8sm02523a#!divAbstract
Invited Perspective Article,Themed Collection: Soft Matter 15th Anniversary Perspectives
Year 2018
(127)
B.Shadrack Jabes and Luigi Delle Site:
"Nanoscale domains in Ionic Liquids: A statistical mechanics definition for molecular dynamics studies"
J.Chem.Phys.149, 184502 (2018)
https://doi.org/10.1063/1.5054999
(126)
Christian Krekeler, Animesh Agarwal, Christoph Junghans, Matej Praprotnik, and Luigi Delle Site:
"Adaptive Resolution Molecular Dynamics Technique: Down to the Essential"
J.Chem.Phys. 149, 024104 (2018)
doi.org/10.1063/1.5031206
(125)
Luigi Delle Site:
"Simulation of many-electron systems that exchange matter with the environment"
Invited Article (Progress Report)
Advanced Theory and Simulations, 1, 1800056 (2018)
https://doi.org/10.1002/adts.201800056
(124)
B.Shadrack Jabes, Rupert Klein and Luigi Delle Site:"Structural locality and early stage of aggregation of Micelles in Water: An Adaptive Resolution Molecular Dynamics Study "
Advanced Theory and Simulations, 1, 1800025 (2018)
Cover Article
(123)
B.Shadrack Jabes, Christian Krekeler, Rupert Klein and Luigi Delle Site:
"Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique "
J.Chem.Phys.148, 193804 (2018)
Invited Article for the Special Topic Issue on "Chemical Physics of Ionic Liquids"
http://aip.scitation.org/doi/full/10.1063/1.5009066
(122)
Luigi Delle Site:
"Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency "
Computer Physics Communications, 222, 94-101 (2018)
https://doi.org/10.1016/j.cpc.2017.09.020
Year 2017
(121)
Seshaditya A, Luca M. Ghiringhelli and Luigi Delle Site:
"Levy-Lieb-based Monte Carlo study of the dimensionality behaviour of the electronic kinetic functional "
Computation 5, 30 (2017)
Invited Article for the special issue on "Electronic Structure Theory: Method Development and Application for Computation"
Open Access
(120)
Luigi Delle Site, Giovanni Ciccotti and Carsten Hartmann:
"Partitioning a macroscopic system into independent subsystems "
J. Stat. Mech. Theor. Exp. 083201 (2017)
Open Access
(119)
Luigi Delle Site and Matej Praprotnik:
"Molecular systems with open boundaries: Theory and Simulation "
Physics Reports 693, 1-56 (2017)
Open access
(118)
Animesh Agarwal, Cecilia Clementi and Luigi Delle Site:
"Path Integral-GC-AdResS simulation of a large hydrophobic solute in water: A tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space "
Phys.Chem.Chem.Phys. 19,13030-13037 (2017)
C7CP01629H
(117)
Christoph Junghans, Animesh Agarwal and Luigi Delle Site:
"Computational Efficiency and Amdahl's law for the Adaptive Resolution Simulation Technique "
Computer Physics Communications, 215, 20 (2017)
cpc.2017.01.030
(116)
Christian Krekeler and Luigi Delle Site:
"Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids "
Phys.Chem.Chem.Phys 19, 4701 (2017)
C6CP07489 Featured in Advances in ENGINEERING
Year 2016
(115)
L.Delle Site, M.Deserno, B.Duenweg, C.Holm, C.Peter and H.Pleiner:
" Modern simulation approaches in soft matter science: From fundamental understanding to industrial applications" (Editorial)
Eur. Phys. J. Special Topics 225, 1317 (2016)
http://link.springer.com/article/10.1140/epjst/e2016-60242-x
(114)
Jinglong Zhu, Rupert Klein and Luigi Delle Site:
" Adaptive molecular resolution approach in Hamiltonian form: An asymptotic analysis "
Phys.Rev.E 94, 043321 (2016).
http://link.aps.org/doi/10.1103/PhysRevE.94.043321
(113)
Jan H.Peters, Rupert Klein and Luigi Delle Site:
" Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique "
Phys.Rev.E 94, 023309 (2016)
http://journals.aps.org/pre/abstract/10.1103/PhysRevE.94.023309
(112)
Animesh Agarwal and Luigi Delle Site:
"Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and Application "
Computer Physics Communications, 206, 26-34 (2016)
http://dx.doi.org/10.1016/j.cpc.2016.05.001
(111)
Luigi Delle Site:
" Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations "
Phys.Rev.E 93, 022130 (2016)
http://journals.aps.org/pre/abstract/10.1103/PhysRevE.93.022130
Year 2015
(110)
M.Enciso, C.Schuette and L.Delle Site:
"Influence of pH and sequence in peptide aggregation via molecular simulation "
J.Chem.Phys.143, 243130 (2015)
Invited Article for the special issue on "Coarse Graining of Macromolecules, Biopolymers, and Membranes"
http://scitation.aip.org/content/aip/journal/jcp/143/24/10.1063/1.4935707
(109)
Carsten Hartmann and Luigi Delle Site:
"Scale bridging in molecular simulation: Recurrent problems and current options" (Editorial)
Eur. Phys. J. Special Topics 224, 2173 (2015)
http://epjst.epj.org/articles/epjst/abs/2015/12/epjst151000/epjst151000.html
(108)
Animesh Agarwal and Luigi Delle Site:
"Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water "
J.Chem.Phys.143, 094102 (2015)
http://dx.doi.org/10.1063/1.4929738
(107)
Animesh Agarwal, Jinglong Zhu, Carsten Hartmann, Han Wang and Luigi Delle Site:
"Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation "
New J. Phys. 17, 083042 (2015)
http://iopscience.iop.org/1367-2630/17/8/083042/article
(106)
Luigi Delle Site:
"Levy-Lieb principle: The bridge between the electron density of Density Functional Theory and the wavefunction of Quantum Monte Carlo "
Chem.Phys.Lett. 619, 148-151 (2015); doi:10.1016/j.cplett.2014.11.060
http://www.sciencedirect.com/science/article/pii/S0009261414010136
(105)
Luigi Delle Site:
"Shannon Entropy and Many-Electron Correlations: Theoretical Concepts, Numerical Results and Collins Conjecture "
Int.J.Quant.Chem. 115, 1396-1404 (2015)
Invited Article for the special issue "Quantum Information in Chemistry"
http://onlinelibrary.wiley.com/doi/10.1002/qua.24823/abstract
Year 2014
(104)
Animesh Agarwal, Han Wang, Christof Schuette and Luigi Delle Site:
"Chemical potential of liquids and mixtures via Adaptive Resolution Simulation "
J.Chem.Phys. 141, 034102 (2014)
http://scitation.aip.org/content/aip/journal/jcp/141/3/10.1063/1.4886807
(103)
Han Wang, Christof Schuette, Giovanni Ciccotti and Luigi Delle Site:
"Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation "
Journal of Chemical Theory & Computation, 2014, 10 (4), pp 1376-1386
http://pubs.acs.org/doi/abs/10.1021/ct400993e
(102)
Jinglong Zhu, Pingwen Zhang, Han Wang and Luigi Delle Site:
"Is there a third order phase transition for supercritical fluids? "
J.Chem.Phys.140, 014502 (2014).
https://aip.scitation.org/doi/full/10.1063/1.4855656
(101)
F.Dommert, K.Wendler, B.Qiao, L.Delle Site and C.Holm:
"Generic force fields for ionic liquids "
J.Mol.Liq. 192, 32-37 (2014).
http://www.sciencedirect.com/science/article/pii/S0167732213002845
(100)
L.Delle Site:
"What is a Multiscale Problem in Molecular Dynamics? "
Entropy, 16(1), 23-40 (2014); doi:10.3390/e16010023;
Invited Article for the special issue "Molecular Dynamics Simulation"
http://www.mdpi.com/journal/entropy/special_issues/mol_dyn_sim/
Year 2013
(99)
M.Enciso, C.Schuette and L.Delle Site:
"pH-dependent Response of Coiled Coils: A Coarse-Grained Molecular Simulation Study "
Molecular Physics, 111, 3363-3371 (2013).
Invited Article for the special issue celebrating the 70th birthday of Giovanni Ciccotti
http://arxiv.org/abs/1304.7241
(98)
M.Enciso, C.Schuette and L.Delle Site:
"pH-dependent coarse-grained model of peptides "
Soft Matter 9, 6118 (2013), DOI:10.1039/C3SM27893J.
http://pubs.rsc.org/en/content/articlelanding/2013/sm/c3sm27893j
(97)
H.Wang, C.Hartmann, C.Schuette and L.Delle Site:
"Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique "
Physical Review X, 3, 011018 (2013).
http://prx.aps.org/abstract/PRX/v3/i1/e011018
(96)
L.Delle Site, L.M.Ghiringhelli, D.M.Ceperley:
"Electronic Energy Functionals: Levy-Lieb principle within the Ground State Path Integral Quantum Monte Carlo "
International Journal of Quantum Chemistry, 113, 155 (2013) DOI:10.1002/qua.24321.
http://onlinelibrary.wiley.com/doi/10.1002/qua.24321/abstract
Year 2012
(95)
D.Donadio, L.M.Ghiringhelli, L.Delle Site:
"Autocatalytic and cooperatively-stabilized dissociation of water on a stepped platinum surface
"
J.Am.Chem.Soc. 134, 19217 (2012) DOI: 10.1021/ja308899g
http://pubs.acs.org/doi/abs/10.1021/ja308899g
Featured on chemistryviews"
(94)
H.Wang, C.Schuette and L.Delle Site:
"Adaptive Resolution Simulation (AdResS): A smooth thermodynamic and structural transition from atomistic to coarse grained resolution and vice versa in a Grand Canonical fashion
"
Journal of Chemical Theory & Computation, 8, 2878 (2012); DOI: 10.1021/ct3003354.
http://pubs.acs.org/doi/abs/10.1021/ct3003354
(93)
B.Mukherjee, L.Delle Site, K.Kremer and C.Peter:
"Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions
"
J.Phys.Chem.B, 116, 8474 (2012); DOI: 10.1021/jp212300d.
http://pubs.acs.org/doi/abs/10.1021/jp212300d
(92)
K.Wendler,M.Brehm, F.Malberg, B.Kirchner and L.Delle Site :
"Short time dynamics of ionic liquids in AIMD based power spectra
"
Journal of Chemical Theory & Computation, 8, 1570 (2012); DOI: 10.1021/ct300152t.
http://pubs.acs.org/doi/abs/10.1021/ct300152t
(91)
S.Fritsch, S.Poblete, C.Junghans, G.Ciccotti, L.Delle Site and K.Kremer :
"Adaptive Resolution Molecular Dynamics Simulation Through Coupling to an Internal Particle Reservoir
"
Phys.Rev.Lett. 108, 170602 (2012).
http://link.aps.org/doi/10.1103/PhysRevLett.108.170602
(90)
D.Mukherji, N.F.A.van der Vegt, K.Kremer and L.Delle Site:
"Kirkwood-Buff analysis of liquid mixtures in an open boundary simulation
"
Journal of Chemical Theory & Computation, 8, 375 (2012) (Letter); DOI: 10.1021/ct200709h.
http://pubs.acs.org/doi/abs/10.1021/ct200709h
(89)
F.Dommert, K.Wendler, R.Berger, L.Delle Site and C.Holm:
"Force fields for studying structure and dynamics of
imidazolium based ionic liquids - a critical review of
recent developments
"
ChemPhysChem 13, 1625 (2012); DOI: 10.1002/cphc.201100997.
http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100997/abstract
Highlighted Article as:Very Important Paper (VIP)
(88)
R.Potestio and L.Delle Site:
"Quantum Locality and Equilibrium Properties in Low-temperature Parahydrogen: A Multiscale Simulation Study
"
J.Chem.Phys. 136, 054101 (2012); doi:10.1063/1.3678587
https://aip.scitation.org/doi/full/10.1063/1.3678587
(87)
K.Wendler, F.Dommert, Y.Y.Zhao, R.Berger, C.Holm and L.Delle Site
"Ionic Liquids studied across different Scales: A Computational Perspective
"
Faraday Discussions 154 (1), 111-132 (2012) DOI: 10.1039/C1FD00051A
http://pubs.rsc.org/en/content/articlelanding/2011/fd/c1fd00051a
(86)
L.Delle Site, C.Holm and N.F.A.van der Vegt
"Multiscale approaches and perspectives to
modeling aqueous electrolytes and polyelectrolytes
"
Top.Curr.Chem. 307, 251 (2012), DOI: 10.1007/128_2011_168
Invited Review for the issue "Multiscale
Molecular Methods in Applied Chemistry"
https://link.springer.com/chapter/10.1007/128_2011_168
Year 2011
(85)
H.Wang, L.Delle Site and P.Zhang
"On the existence of a third-order phase transition beyond the Andrews critical point: A molecular dynamics study
"
J.Chem.Phys. 135, 224506 (2011)
https://aip.scitation.org/doi/abs/10.1063/1.3666848
(84)
K.Wendler, S.Zahn, F.Dommert, R.Berger, C.Holm, B.Kirchner and L.Delle Site
"Locality and Fluctuations: Trends in Imidazolium-based Ionic Liquids and beyond
"
Journal of Chemical Theory & Computation, (Letter) 7, 3040 (2011).
http://dx.doi.org/10.1021/ct200375v
(83)
R.Scipioni, D.Donadio, L.M.Ghiringhelli and L.Delle Site
"Proton wires via one dimensional water chains adsorbed on metallic steps
"
Journal of Chemical Theory & Computation, (Letter) 7, 2681 (2011), DOI: 10.1021/ct200326u
http://dx.doi.org/10.1021/ct200326u
(82)
M.Holzmann, B.Bernu, C.Pierleoni, J.McMinis, D.M.Ceperley, V.Olevano and L.Delle Site
"The momentum distribution of the homogeneous electron gas
"
Phys.Rev.Lett. 107, 110402 (2011); DOI:10.1103/PhysRevLett.107.110402
http://prl.aps.org/abstract/PRL/v107/i11/e110402
(81)
M.Praprotnik, S.Poblete, L.Delle Site and K.Kremer
Comment on:"Adaptive multiscale molecular dynamics of macromolecular fluids
"
Phys.Rev.Lett.107, 099801 (2011),DOI: 10.1103/PhysRevLett.107.099801 .
http://link.aps.org/doi/10.1103/PhysRevLett.107.099801
(80)
S.Zahn, K.Wendler, L.Delle Site and B.Kirchner
"Depolarization of water in protic ionic liquids
"
Phys.Chem.Chem.Phys. (2011) doi=C1CP20288J
http://xlink.rsc.org/?doi=C1CP20288J
(79)
M.Boekmann, D.Marx, C.Peter, L.Delle Site, K.Kremer and N.Doltsinis:
"Multiscale Modelling of Mesoscopic Phenomena
triggered by Quantum Events: Light-Driven Azo-Materials and Beyond
"
Phys.Chem.Chem.Phys. 13, 7604 (2011)
Cover Article
(78)
L.Delle Site
"Kinetic Functional of Interacting Electrons: A Numerical Procedure and its Statistical Interpretation
"
J.Stat.Phys.144, 663 (2011), DOI: 10.1007/s10955-011-0220-0
Invited Paper for the special issue
"computer statistical mechanics"
http://www.springerlink.com/content/q848n04486327258/
(77)
A.B.Poma and L.Delle Site:
"Adaptive Resolution Simulation of Liquid Para-Hydrogen: Testing the robustness of the Quantum-Classical Adaptive Coupling
"
Phys.Chem.Chem.Phys. 13, 10510-10519 (2011)
http://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp02865g
Invited Paper for the themed issue on
Multiscale Modeling
Year 2010
(76)
Bradley P. Lambeth, Christoph Junghans, Kurt Kremer, Cecilia
Clementi, and Luigi Delle Site:
"On the Locality of Hydrogen Bond Networks at Hydrophobic Interfaces
"
J.Chem.Phys. 133, 221101, (2010) (Communication).
https://aip.scitation.org/doi/full/10.1063/1.3522773
Cover Article
(75)
A.B.Poma and L.Delle Site:
"Classical to Path-Integral Adaptive Resolution in Molecular Simulation:
Towards a Smooth Quantum-Classical Coupling
"
Phys.Rev.Lett. 104, 250201 (2010).
http://prl.aps.org/abstract/PRL/v104/i25/e250201
Highlighted Article
(74)
Florian Dommert, Jochen Schmidt, Christian Krekeler, Yuan Yuan Zhao, Robert Berger, Luigi Delle Site, Christian Holm:
"Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties
"
J.Mol.Liq. 152, 2 (2010).
http://www.sciencedirect.com/science/article/pii/S0167732209001524
(73)
J.Schmidt, C.Krekeler, F.Dommert, Y.Zhao, R.Berger, L.Delle Site and C.Holm:
"Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
"
J.Phys.Chem.B 114,6150 (2010).
http://pubs.acs.org/doi/abs/10.1021/jp910771q
(72)
S.Poblete, M.Praprotnik, K.Kremer and L.Delle Site:
"Coupling different levels of resolution in molecular simulations
"
J.Chem.Phys. 132, 114101 (2010).
https://aip.scitation.org/doi/abs/10.1063/1.3357982
(71)
L.M.Ghiringhelli, I.P.Hamilton and L.Delle Site:
"Interacting Electrons, Spin Statistics and Information Theory
"
J.Chem.Phys. 132, 014106 (2010)
https://aip.scitation.org/doi/full/10.1063/1.3280953
(70)
C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site:
"Electrostatic properties o fliquid 1, 3-dimethy limidazolium chloride: role of
local polarization and effect of the bulk
"
Phys.Chem.Chem.Phys. 12, 1817 (2010)
http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b917803c
Year 2009
(69)
Luigi Delle Site:
" On the scaling properties of the correlation
term of the electron kinetic functional and its
relation to the Shannon measure
"
Europhysics Lett. 86, 40004 (2009); Erratum; 88, 19901 (2009).
http://iopscience.iop.org/0295-5075/86/4/40004/
Year 2008
(68)
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik, Kurt Kremer
and Luigi Delle Site:
" Modeling Diffusive Dynamics in Adaptive Resolution Simulation
of Liquid Water
"
J.Chem.Phys. 128, 024503 (2008).
https://aip.scitation.org/doi/full/10.1063/1.2819486
(67)
Matej Praprotnik, Luigi Delle Site and Kurt Kremer:
"Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution"
Annu.Rev.Phys.Chem. 59, 545-571 (2008).
http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.physchem.59.032607.093707
(66)
B.Qiao, C.Krekeler, R.Berger, L.Delle Site and C.Holm:
"Effect of Anions on Static Orientational
Correlations, Hydrogen Bonds and Dynamics in Ionic Liquids: A Simulation Study."
J.Phys.Chem.B 112, 1743 (2008).
http://pubs.acs.org/doi/abs/10.1021/jp0759067
(65)
L.M.Ghiringhelli and L.Delle Site:
"Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry"
J.Am.Chem.Soc. 130, 2634 (2008).
http://dx.doi.org/10.1021/ja077817d
(64)
L.M.Ghiringhelli and L.Delle Site:
"The design of kinetic functionals for many-body electron
systems: Combining analytical theory with Monte Carlo sampling of electronic configurations"
Phys.Rev.B 77, o73104 (2008).
http://link.aps.org/abstract/PRB/v77/e073104
(63)
C.Peter, L.Delle Site and K.Kremer:
"Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal"
Soft Matter 4, 859-869 (2008).
http://www.rsc.org/Publishing/Journals/SM/article.asp?doi=b717324e
(62)
C.Krekeler and L.Delle Site:
"Lone pair v.s. bonding pair electrons:
The mechanism of electronic polarization of water in the presence of positive ions"
J.Chem.Phys. 128, 134515 (2008).
https://aip.scitation.org/doi/abs/10.1063/1.2873768
(61)
Matej Praprotnik, Christoph Junghans, Luigi Delle Site and Kurt Kremer:
"Simulation Approaches to Soft Matter: Generic Statistical Properties vs. Chemical Details"
Comp.Phys.Comm. 179, 51-60 (2008).
http://dx.doi.org/10.1016/j.cpc.2008.01.018
(60)
Luca M.Ghiringhelli, Berk Hess, Nico F.A.van der Vegt and Luigi Delle Site:
"Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties"
J.Am.Chem.Soc. 130 (40), 13460-13464, 2008.
http://pubs.acs.org/doi/abs/10.1021/ja804350v
(59)
Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, and Luigi Delle Site:
"Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches"
J.Chem.Phys. 129, 174503 (2008)
https://aip.scitation.org/doi/abs/10.1063/1.2998522
(58)
Adolfo B.Poma and Luigi Delle Site:
"Separation of variables in molecular-dynamics simulations: A
criterion to estimate the quality of the approximation"
Phys.Rev.E 78, 056703 (2008)
http://link.aps.org/abstract/PRE/v78/e056703
(57)
Florian Dommert, Jochen Schmidt, Baofu Qiao, Yuanyuan Zhao, Christian Krekeler, Luigi Delle Site, Robert Berber, and Christian Holm :
"A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via MD simulations"
J.Chem.Phys. 129, 224501 (2008)
https://aip.scitation.org/doi/full/10.1063/1.3030948
Year 2007
(56)
Matej Praprotnik, Kurt Kremer, Luigi Delle Site:
"Adaptive molecular resolution via a continuous change of the phase space
dimensionality"
Phys.Rev.E 75, 017701 (2007).
http://link.aps.org/abstract/PRE/v75/e017701.
(55)
Pim Schravendijk, Luca M. Ghiringhelli,Luigi Delle Site,Nico
F.A. van der Vegt:
"Interaction of hydrated amino acids with metal
surfaces: A multiscale modeling description.
"
Journal of Physical Chemistry C, 111; 2631-2642 (2007)
http://pubs.acs.org/doi/abs/10.1021/jp065568u
(54)
Luigi Delle Site:
"Levy-Lieb constrained-search formulation as a minimization of the correlation functional.
"
Journal of Physics A:Math.Theor., 40, 2787 (2007).
http://iopscience.iop.org/article/10.1088/1751-8113/40/11/013/meta
(53)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional
study of the oxygen-surface bonding and O-H cleavage.
"
Phys. Rev. B 75, 113403 (2007).
http://prb.aps.org/abstract/PRB/v75/i11/e113403
(52)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"A macromolecule in a solvent: Adaptive
resolution molecular dynamics simulation"
J.Chem.Phys. 126; 134902 (2007)
https://aip.scitation.org/doi/abs/10.1063/1.2714540
(51)
O.Alexiadis, V.A.Harmandaris, V.G.Mavrantzas and L.Delle Site:
"Atomistic simulation of
alkanethiol self-assembled monolayers on different metal surfaces via a
quantum, first-principles parameterization of the sulfur-metal interaction"
Journal of Physical Chemistry C 111(17); 6380 - 6391 (2007).
http://pubs.acs.org/doi/abs/10.1021/jp067347u
(50)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Classical kinetic energy, quantum fluctuation terms
and kinetic-energy functionals.
"
Th.Chem.Acc.118; 407-415 (2007).
http://link.springer.com/article/10.1007/s00214-007-0279-5
(49)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Alkane-thiol headgroup on metal (111)-surfaces: General
features of the adsorption onto group 10 and 11 transition metals.
"
J.Phys.Cond.Matt.19, 176004 (2007).
http://iopscience.iop.org/0953-8984/19/17/176004
(48)
Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
"Fractional dimensions of phase space variables: A tool for varying the degrees of
freedom of a system in a multiscale treatment.
"
Journal of Physics A:Math.Theor.40 F281-F288 (Fast Track Communication) (2007).
http://iopscience.iop.org/1751-8121/40/15/F03
(47)
C.Krekeler and L.Delle Site:
"Solvation of positive ions in water: The dominant role of
water-water interaction
"
J.Phys.Cond.Matt. 19, 192101 (Fast Track Communication) (2007).
http://stacks.iop.org/0953-8984/19/192101
(46)
L.Delle Site, L.M.Ghiringhelli, O.Andreussi, D.Donadio and M.Parrinello:
"Interplay between surface-water and hydrogen bonding in a water
adlayer on Pt(111) and Ag(111).
"
J.Phys.Cond.Matt. 19 (2007) 242101 (Fast Track Communication).
http://stacks.iop.org/0953-8984/19/242101
(45)
Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer
and Cecilia Clementi:
" Adaptive resolution simulation of liquid water
"
J.Phys.Cond.Matt. 19 (2007) 292201 (Fast Track Communication); Corrigendum: J.Phys.Cond.Matt. 21 499801 (2009).
http://iopscience.iop.org/article/10.1088/0953-8984/19/29/292201/meta
(44)
Luigi Delle Site:
"Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme.
"
Phys.Rev.E 76, 047701 (2007)
http://link.aps.org/abstract/PRE/v76/e047701
(43)
M.Boeckmann,C.Peter,L.Delle Site,N.Doltsinis, K.Kremer and D.Marx:
"Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.
"
J.Chem.Theory.Comput. 3, 1789 (2007).
http://pubs.acs.org/doi/abs/10.1021/ct7000733
Year 2006
(42)
L.Delle Site:
"An analytic expression for the electronic correlation term of the kinetic functional.
"
Journal of Physics A:Math.Gen. 39 3047-3057 (2006).
http://iopscience.iop.org/article/10.1088/0305-4470/39/12/013
(41)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Variational approach to dequantization.
"
Journal of Physics A:Math.Gen. 39, L229-L235 (2006)
http://stacks.iop.org/0305-4470/39/L229.
(40)
T.Murakhtina, L.Delle Site and D.Sebastiani:
"Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations.
"
ChemPhysChem 7, 1215-1219 (2006).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200500642/abstract
(39)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive Resolution Scheme (AdResS) for Efficient
Hybrid Atomistic/Mesoscale Molecular Dynamics Simulations of Dense Liquids"
Phys.Rev.E 73, 066701 (2006).
http://pre.aps.org/abstract/PRE/v73/i6/e066701
(38)
C.Krekeler, B.Hess and L.Delle Site:
"Density functional study of ion hydration for the
alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-)
"
J.Chem.Phys. 125; 054305 (2006).
https://aip.scitation.org/doi/full/10.1063/1.2218338
(37)
L.M.Ghiringhelli, P.Schravendijk, and L.Delle Site:
"Adsorption of alanine on a Ni(111) surface: A multiscale modeling
oriented density functional study
"
Phys.Rev.B. 74; 035437 (2006).
http://link.aps.org/doi/10.1103/PhysRevB.74.035437
Year 2005
(36)
Daniel Sebastiani and Luigi Delle Site:
"Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
http://pubs.acs.org/doi/abs/10.1021/ct049955o
(35)
L.Delle Site and K.Kremer:
"Multiscale modeling of polymers on a surface:
From ab initio Density Functional
calculations of molecular adsorption to large scale
properties."
Int.J.Quant.Chem. 101 (6) 733-739 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/qua.20330/abstract
(36)
(34)
L.Delle Site, S.Leon and K.Kremer:
"Specific interaction of polymers with surface defects: Structure formation of
polycarbonate on nickel."
J.Phys.Cond.Matt. 17 L53-L60 (2005).
http://stacks.iop.org/0953-8984/17/L53
(33)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Dynamic surface decoupling in a sheared polymer melt."
Europhys.Lett. 70 264-270 (2005).
http://iopscience.iop.org/0295-5075/70/2/264/
(32)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence via a deformed kinetic operator."
J. Phys. A: Math. Gen. 38 3869-3878 (2005).
http://stacks.iop.org/0305-4470/38/3869
(31)
L.Delle Site:
"On the upper bound of the electronic kinetic energy in terms of density functionals."
J. Phys. A: Math. Gen. 38,7893-7899 (2005).
http://iopscience.iop.org/article/10.1088/0305-4470/38/36/007
(30)
P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
"Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
ChemPhysChem 6, 1866-1871 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200400591/abstract
(29)
D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
"Adhesion of
polycarbonate blends on a nickel surface."
Macromolecules 38 (13), 5810-5816 (2005).
http://dx.doi.org/10.1021/ma0506029
(28)
S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
"Bisphenol-A
Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
Macromolecules 38 (13), 5810-5816 (2005).
http://pubs.acs.org/doi/abs/10.1021/ma050943m
(27)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Flow boundary conditions for chain-end adsorbing polymer blends."
J.Chem.Phys. 123, 104904 (2005).
https://aip.scitation.org/doi/10.1063/1.200973
(26)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
J.Chem.Phys. 123, 224106 (2005).
https://aip.scitation.org/doi/full/10.1063/1.2132286
Year 2004
(25)
Luigi Delle Site and Daniel Sebastiani:
"Effect of a step defect on the adsorption of benzene
on the (221) surface of nickel: An ab initio study"
Phys.Rev.B 70 (7) 115401 (2004).
http://prb.aps.org/abstract/PRB/v70/i11/e115401
(24)
L.Delle Site:
"A procedure for calculating the many-particle Bohm quantum potential."
Physica B: Condensed Matter, Vol.349 218 (2004) .
http://www.sciencedirect.com/science/article/pii/S0921452604003047
(23)
L.Delle Site:
"A note on the initial
condition of the differential equation
which defines Proper Quantum Topological Subspaces."
J.Math.Chem. Vol.35 (3) 289-295 (2004).
http://link.springer.com/article/10.1023%2FB%3AJOMC.0000033260.32364.bb?LI=true
(22)
Luigi Delle Site, Salvador Leon and Kurt Kremer:
"BPA-PC on a Ni(111) Surface:
The Interplay between Adsorption Energy and
Conformational Entropy for different Chain-End Modifications"
J.Am.Chem.Soc. 126 2944 (2004)
http://pubs.acs.org/doi/abs/10.1021/ja0387406
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and
geometries of phenol on the (111) surface
of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic
Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2011
(85)
H.Wang, L.Delle Site and P.Zhang
"On the existence of a third-order phase transition beyond the Andrews critical point: A molecular dynamics study "
J.Chem.Phys. 135, 224506 (2011)
https://aip.scitation.org/doi/abs/10.1063/1.3666848
(84)
K.Wendler, S.Zahn, F.Dommert, R.Berger, C.Holm, B.Kirchner and L.Delle Site
"Locality and Fluctuations: Trends in Imidazolium-based Ionic Liquids and beyond "
Journal of Chemical Theory & Computation, (Letter) 7, 3040 (2011).
http://dx.doi.org/10.1021/ct200375v
(83)
R.Scipioni, D.Donadio, L.M.Ghiringhelli and L.Delle Site
"Proton wires via one dimensional water chains adsorbed on metallic steps "
Journal of Chemical Theory & Computation, (Letter) 7, 2681 (2011), DOI: 10.1021/ct200326u
http://dx.doi.org/10.1021/ct200326u
(82)
M.Holzmann, B.Bernu, C.Pierleoni, J.McMinis, D.M.Ceperley, V.Olevano and L.Delle Site
"The momentum distribution of the homogeneous electron gas "
Phys.Rev.Lett. 107, 110402 (2011); DOI:10.1103/PhysRevLett.107.110402
http://prl.aps.org/abstract/PRL/v107/i11/e110402
(81)
M.Praprotnik, S.Poblete, L.Delle Site and K.Kremer
Comment on:"Adaptive multiscale molecular dynamics of macromolecular fluids "
Phys.Rev.Lett.107, 099801 (2011),DOI: 10.1103/PhysRevLett.107.099801 .
http://link.aps.org/doi/10.1103/PhysRevLett.107.099801
(80)
S.Zahn, K.Wendler, L.Delle Site and B.Kirchner
"Depolarization of water in protic ionic liquids "
Phys.Chem.Chem.Phys. (2011) doi=C1CP20288J
http://xlink.rsc.org/?doi=C1CP20288J
(79)
M.Boekmann, D.Marx, C.Peter, L.Delle Site, K.Kremer and N.Doltsinis:"Multiscale Modelling of Mesoscopic Phenomena triggered by Quantum Events: Light-Driven Azo-Materials and Beyond "
Phys.Chem.Chem.Phys. 13, 7604 (2011)
Cover Article
(78)
L.Delle Site
"Kinetic Functional of Interacting Electrons: A Numerical Procedure and its Statistical Interpretation "
J.Stat.Phys.144, 663 (2011), DOI: 10.1007/s10955-011-0220-0
Invited Paper for the special issue "computer statistical mechanics"
http://www.springerlink.com/content/q848n04486327258/
(77)
A.B.Poma and L.Delle Site:
"Adaptive Resolution Simulation of Liquid Para-Hydrogen: Testing the robustness of the Quantum-Classical Adaptive Coupling "
Phys.Chem.Chem.Phys. 13, 10510-10519 (2011)
http://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp02865g
Invited Paper for the themed issue on Multiscale Modeling
Year 2010
(76)
Bradley P. Lambeth, Christoph Junghans, Kurt Kremer, Cecilia
Clementi, and Luigi Delle Site:
"On the Locality of Hydrogen Bond Networks at Hydrophobic Interfaces
"
J.Chem.Phys. 133, 221101, (2010) (Communication).
https://aip.scitation.org/doi/full/10.1063/1.3522773
Cover Article
(75)
A.B.Poma and L.Delle Site:
"Classical to Path-Integral Adaptive Resolution in Molecular Simulation:
Towards a Smooth Quantum-Classical Coupling
"
Phys.Rev.Lett. 104, 250201 (2010).
http://prl.aps.org/abstract/PRL/v104/i25/e250201
Highlighted Article
(74)
Florian Dommert, Jochen Schmidt, Christian Krekeler, Yuan Yuan Zhao, Robert Berger, Luigi Delle Site, Christian Holm:
"Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties
"
J.Mol.Liq. 152, 2 (2010).
http://www.sciencedirect.com/science/article/pii/S0167732209001524
(73)
J.Schmidt, C.Krekeler, F.Dommert, Y.Zhao, R.Berger, L.Delle Site and C.Holm:
"Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
"
J.Phys.Chem.B 114,6150 (2010).
http://pubs.acs.org/doi/abs/10.1021/jp910771q
(72)
S.Poblete, M.Praprotnik, K.Kremer and L.Delle Site:
"Coupling different levels of resolution in molecular simulations
"
J.Chem.Phys. 132, 114101 (2010).
https://aip.scitation.org/doi/abs/10.1063/1.3357982
(71)
L.M.Ghiringhelli, I.P.Hamilton and L.Delle Site:
"Interacting Electrons, Spin Statistics and Information Theory
"
J.Chem.Phys. 132, 014106 (2010)
https://aip.scitation.org/doi/full/10.1063/1.3280953
(70)
C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site:
"Electrostatic properties o fliquid 1, 3-dimethy limidazolium chloride: role of
local polarization and effect of the bulk
"
Phys.Chem.Chem.Phys. 12, 1817 (2010)
http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b917803c
Year 2009
(69)
Luigi Delle Site:
" On the scaling properties of the correlation
term of the electron kinetic functional and its
relation to the Shannon measure
"
Europhysics Lett. 86, 40004 (2009); Erratum; 88, 19901 (2009).
http://iopscience.iop.org/0295-5075/86/4/40004/
Year 2008
(68)
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik, Kurt Kremer
and Luigi Delle Site:
" Modeling Diffusive Dynamics in Adaptive Resolution Simulation
of Liquid Water
"
J.Chem.Phys. 128, 024503 (2008).
https://aip.scitation.org/doi/full/10.1063/1.2819486
(67)
Matej Praprotnik, Luigi Delle Site and Kurt Kremer:
"Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution"
Annu.Rev.Phys.Chem. 59, 545-571 (2008).
http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.physchem.59.032607.093707
(66)
B.Qiao, C.Krekeler, R.Berger, L.Delle Site and C.Holm:
"Effect of Anions on Static Orientational
Correlations, Hydrogen Bonds and Dynamics in Ionic Liquids: A Simulation Study."
J.Phys.Chem.B 112, 1743 (2008).
http://pubs.acs.org/doi/abs/10.1021/jp0759067
(65)
L.M.Ghiringhelli and L.Delle Site:
"Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry"
J.Am.Chem.Soc. 130, 2634 (2008).
http://dx.doi.org/10.1021/ja077817d
(64)
L.M.Ghiringhelli and L.Delle Site:
"The design of kinetic functionals for many-body electron
systems: Combining analytical theory with Monte Carlo sampling of electronic configurations"
Phys.Rev.B 77, o73104 (2008).
http://link.aps.org/abstract/PRB/v77/e073104
(63)
C.Peter, L.Delle Site and K.Kremer:
"Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal"
Soft Matter 4, 859-869 (2008).
http://www.rsc.org/Publishing/Journals/SM/article.asp?doi=b717324e
(62)
C.Krekeler and L.Delle Site:
"Lone pair v.s. bonding pair electrons:
The mechanism of electronic polarization of water in the presence of positive ions"
J.Chem.Phys. 128, 134515 (2008).
https://aip.scitation.org/doi/abs/10.1063/1.2873768
(61)
Matej Praprotnik, Christoph Junghans, Luigi Delle Site and Kurt Kremer:
"Simulation Approaches to Soft Matter: Generic Statistical Properties vs. Chemical Details"
Comp.Phys.Comm. 179, 51-60 (2008).
http://dx.doi.org/10.1016/j.cpc.2008.01.018
(60)
Luca M.Ghiringhelli, Berk Hess, Nico F.A.van der Vegt and Luigi Delle Site:
"Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties"
J.Am.Chem.Soc. 130 (40), 13460-13464, 2008.
http://pubs.acs.org/doi/abs/10.1021/ja804350v
(59)
Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, and Luigi Delle Site:
"Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches"
J.Chem.Phys. 129, 174503 (2008)
https://aip.scitation.org/doi/abs/10.1063/1.2998522
(58)
Adolfo B.Poma and Luigi Delle Site:
"Separation of variables in molecular-dynamics simulations: A
criterion to estimate the quality of the approximation"
Phys.Rev.E 78, 056703 (2008)
http://link.aps.org/abstract/PRE/v78/e056703
(57)
Florian Dommert, Jochen Schmidt, Baofu Qiao, Yuanyuan Zhao, Christian Krekeler, Luigi Delle Site, Robert Berber, and Christian Holm :
"A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via MD simulations"
J.Chem.Phys. 129, 224501 (2008)
https://aip.scitation.org/doi/full/10.1063/1.3030948
Year 2007
(56)
Matej Praprotnik, Kurt Kremer, Luigi Delle Site:
"Adaptive molecular resolution via a continuous change of the phase space
dimensionality"
Phys.Rev.E 75, 017701 (2007).
http://link.aps.org/abstract/PRE/v75/e017701.
(55)
Pim Schravendijk, Luca M. Ghiringhelli,Luigi Delle Site,Nico
F.A. van der Vegt:
"Interaction of hydrated amino acids with metal
surfaces: A multiscale modeling description.
"
Journal of Physical Chemistry C, 111; 2631-2642 (2007)
http://pubs.acs.org/doi/abs/10.1021/jp065568u
(54)
Luigi Delle Site:
"Levy-Lieb constrained-search formulation as a minimization of the correlation functional.
"
Journal of Physics A:Math.Theor., 40, 2787 (2007).
http://iopscience.iop.org/article/10.1088/1751-8113/40/11/013/meta
(53)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional
study of the oxygen-surface bonding and O-H cleavage.
"
Phys. Rev. B 75, 113403 (2007).
http://prb.aps.org/abstract/PRB/v75/i11/e113403
(52)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"A macromolecule in a solvent: Adaptive
resolution molecular dynamics simulation"
J.Chem.Phys. 126; 134902 (2007)
https://aip.scitation.org/doi/abs/10.1063/1.2714540
(51)
O.Alexiadis, V.A.Harmandaris, V.G.Mavrantzas and L.Delle Site:
"Atomistic simulation of
alkanethiol self-assembled monolayers on different metal surfaces via a
quantum, first-principles parameterization of the sulfur-metal interaction"
Journal of Physical Chemistry C 111(17); 6380 - 6391 (2007).
http://pubs.acs.org/doi/abs/10.1021/jp067347u
(50)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Classical kinetic energy, quantum fluctuation terms
and kinetic-energy functionals.
"
Th.Chem.Acc.118; 407-415 (2007).
http://link.springer.com/article/10.1007/s00214-007-0279-5
(49)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Alkane-thiol headgroup on metal (111)-surfaces: General
features of the adsorption onto group 10 and 11 transition metals.
"
J.Phys.Cond.Matt.19, 176004 (2007).
http://iopscience.iop.org/0953-8984/19/17/176004
(48)
Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
"Fractional dimensions of phase space variables: A tool for varying the degrees of
freedom of a system in a multiscale treatment.
"
Journal of Physics A:Math.Theor.40 F281-F288 (Fast Track Communication) (2007).
http://iopscience.iop.org/1751-8121/40/15/F03
(47)
C.Krekeler and L.Delle Site:
"Solvation of positive ions in water: The dominant role of
water-water interaction
"
J.Phys.Cond.Matt. 19, 192101 (Fast Track Communication) (2007).
http://stacks.iop.org/0953-8984/19/192101
(46)
L.Delle Site, L.M.Ghiringhelli, O.Andreussi, D.Donadio and M.Parrinello:
"Interplay between surface-water and hydrogen bonding in a water
adlayer on Pt(111) and Ag(111).
"
J.Phys.Cond.Matt. 19 (2007) 242101 (Fast Track Communication).
http://stacks.iop.org/0953-8984/19/242101
(45)
Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer
and Cecilia Clementi:
" Adaptive resolution simulation of liquid water
"
J.Phys.Cond.Matt. 19 (2007) 292201 (Fast Track Communication); Corrigendum: J.Phys.Cond.Matt. 21 499801 (2009).
http://iopscience.iop.org/article/10.1088/0953-8984/19/29/292201/meta
(44)
Luigi Delle Site:
"Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme.
"
Phys.Rev.E 76, 047701 (2007)
http://link.aps.org/abstract/PRE/v76/e047701
(43)
M.Boeckmann,C.Peter,L.Delle Site,N.Doltsinis, K.Kremer and D.Marx:
"Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.
"
J.Chem.Theory.Comput. 3, 1789 (2007).
http://pubs.acs.org/doi/abs/10.1021/ct7000733
Year 2006
(42)
L.Delle Site:
"An analytic expression for the electronic correlation term of the kinetic functional.
"
Journal of Physics A:Math.Gen. 39 3047-3057 (2006).
http://iopscience.iop.org/article/10.1088/0305-4470/39/12/013
(41)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Variational approach to dequantization.
"
Journal of Physics A:Math.Gen. 39, L229-L235 (2006)
http://stacks.iop.org/0305-4470/39/L229.
(40)
T.Murakhtina, L.Delle Site and D.Sebastiani:
"Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations.
"
ChemPhysChem 7, 1215-1219 (2006).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200500642/abstract
(39)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive Resolution Scheme (AdResS) for Efficient
Hybrid Atomistic/Mesoscale Molecular Dynamics Simulations of Dense Liquids"
Phys.Rev.E 73, 066701 (2006).
http://pre.aps.org/abstract/PRE/v73/i6/e066701
(38)
C.Krekeler, B.Hess and L.Delle Site:
"Density functional study of ion hydration for the
alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-)
"
J.Chem.Phys. 125; 054305 (2006).
https://aip.scitation.org/doi/full/10.1063/1.2218338
(37)
L.M.Ghiringhelli, P.Schravendijk, and L.Delle Site:
"Adsorption of alanine on a Ni(111) surface: A multiscale modeling
oriented density functional study
"
Phys.Rev.B. 74; 035437 (2006).
http://link.aps.org/doi/10.1103/PhysRevB.74.035437
Year 2005
(36)
Daniel Sebastiani and Luigi Delle Site:
"Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
http://pubs.acs.org/doi/abs/10.1021/ct049955o
(35)
L.Delle Site and K.Kremer:
"Multiscale modeling of polymers on a surface:
From ab initio Density Functional
calculations of molecular adsorption to large scale
properties."
Int.J.Quant.Chem. 101 (6) 733-739 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/qua.20330/abstract
(36)
(34)
L.Delle Site, S.Leon and K.Kremer:
"Specific interaction of polymers with surface defects: Structure formation of
polycarbonate on nickel."
J.Phys.Cond.Matt. 17 L53-L60 (2005).
http://stacks.iop.org/0953-8984/17/L53
(33)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Dynamic surface decoupling in a sheared polymer melt."
Europhys.Lett. 70 264-270 (2005).
http://iopscience.iop.org/0295-5075/70/2/264/
(32)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence via a deformed kinetic operator."
J. Phys. A: Math. Gen. 38 3869-3878 (2005).
http://stacks.iop.org/0305-4470/38/3869
(31)
L.Delle Site:
"On the upper bound of the electronic kinetic energy in terms of density functionals."
J. Phys. A: Math. Gen. 38,7893-7899 (2005).
http://iopscience.iop.org/article/10.1088/0305-4470/38/36/007
(30)
P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
"Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
ChemPhysChem 6, 1866-1871 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200400591/abstract
(29)
D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
"Adhesion of
polycarbonate blends on a nickel surface."
Macromolecules 38 (13), 5810-5816 (2005).
http://dx.doi.org/10.1021/ma0506029
(28)
S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
"Bisphenol-A
Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
Macromolecules 38 (13), 5810-5816 (2005).
http://pubs.acs.org/doi/abs/10.1021/ma050943m
(27)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Flow boundary conditions for chain-end adsorbing polymer blends."
J.Chem.Phys. 123, 104904 (2005).
https://aip.scitation.org/doi/10.1063/1.200973
(26)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
J.Chem.Phys. 123, 224106 (2005).
https://aip.scitation.org/doi/full/10.1063/1.2132286
Year 2004
(25)
Luigi Delle Site and Daniel Sebastiani:
"Effect of a step defect on the adsorption of benzene
on the (221) surface of nickel: An ab initio study"
Phys.Rev.B 70 (7) 115401 (2004).
http://prb.aps.org/abstract/PRB/v70/i11/e115401
(24)
L.Delle Site:
"A procedure for calculating the many-particle Bohm quantum potential."
Physica B: Condensed Matter, Vol.349 218 (2004) .
http://www.sciencedirect.com/science/article/pii/S0921452604003047
(23)
L.Delle Site:
"A note on the initial
condition of the differential equation
which defines Proper Quantum Topological Subspaces."
J.Math.Chem. Vol.35 (3) 289-295 (2004).
http://link.springer.com/article/10.1023%2FB%3AJOMC.0000033260.32364.bb?LI=true
(22)
Luigi Delle Site, Salvador Leon and Kurt Kremer:
"BPA-PC on a Ni(111) Surface:
The Interplay between Adsorption Energy and
Conformational Entropy for different Chain-End Modifications"
J.Am.Chem.Soc. 126 2944 (2004)
http://pubs.acs.org/doi/abs/10.1021/ja0387406
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and
geometries of phenol on the (111) surface
of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic
Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2009
(69)
Luigi Delle Site:
" On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure "
Europhysics Lett. 86, 40004 (2009); Erratum; 88, 19901 (2009).
http://iopscience.iop.org/0295-5075/86/4/40004/
Year 2008
(68)
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik, Kurt Kremer
and Luigi Delle Site:
" Modeling Diffusive Dynamics in Adaptive Resolution Simulation
of Liquid Water
"
J.Chem.Phys. 128, 024503 (2008).
https://aip.scitation.org/doi/full/10.1063/1.2819486
(67)
Matej Praprotnik, Luigi Delle Site and Kurt Kremer:
"Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution"
Annu.Rev.Phys.Chem. 59, 545-571 (2008).
http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.physchem.59.032607.093707
(66)
B.Qiao, C.Krekeler, R.Berger, L.Delle Site and C.Holm:
"Effect of Anions on Static Orientational
Correlations, Hydrogen Bonds and Dynamics in Ionic Liquids: A Simulation Study."
J.Phys.Chem.B 112, 1743 (2008).
http://pubs.acs.org/doi/abs/10.1021/jp0759067
(65)
L.M.Ghiringhelli and L.Delle Site:
"Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry"
J.Am.Chem.Soc. 130, 2634 (2008).
http://dx.doi.org/10.1021/ja077817d
(64)
L.M.Ghiringhelli and L.Delle Site:
"The design of kinetic functionals for many-body electron
systems: Combining analytical theory with Monte Carlo sampling of electronic configurations"
Phys.Rev.B 77, o73104 (2008).
http://link.aps.org/abstract/PRB/v77/e073104
(63)
C.Peter, L.Delle Site and K.Kremer:
"Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal"
Soft Matter 4, 859-869 (2008).
http://www.rsc.org/Publishing/Journals/SM/article.asp?doi=b717324e
(62)
C.Krekeler and L.Delle Site:
"Lone pair v.s. bonding pair electrons:
The mechanism of electronic polarization of water in the presence of positive ions"
J.Chem.Phys. 128, 134515 (2008).
https://aip.scitation.org/doi/abs/10.1063/1.2873768
(61)
Matej Praprotnik, Christoph Junghans, Luigi Delle Site and Kurt Kremer:
"Simulation Approaches to Soft Matter: Generic Statistical Properties vs. Chemical Details"
Comp.Phys.Comm. 179, 51-60 (2008).
http://dx.doi.org/10.1016/j.cpc.2008.01.018
(60)
Luca M.Ghiringhelli, Berk Hess, Nico F.A.van der Vegt and Luigi Delle Site:
"Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties"
J.Am.Chem.Soc. 130 (40), 13460-13464, 2008.
http://pubs.acs.org/doi/abs/10.1021/ja804350v
(59)
Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, and Luigi Delle Site:
"Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches"
J.Chem.Phys. 129, 174503 (2008)
https://aip.scitation.org/doi/abs/10.1063/1.2998522
(58)
Adolfo B.Poma and Luigi Delle Site:
"Separation of variables in molecular-dynamics simulations: A
criterion to estimate the quality of the approximation"
Phys.Rev.E 78, 056703 (2008)
http://link.aps.org/abstract/PRE/v78/e056703
(57)
Florian Dommert, Jochen Schmidt, Baofu Qiao, Yuanyuan Zhao, Christian Krekeler, Luigi Delle Site, Robert Berber, and Christian Holm :
"A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via MD simulations"
J.Chem.Phys. 129, 224501 (2008)
https://aip.scitation.org/doi/full/10.1063/1.3030948
Year 2007
(56)
Matej Praprotnik, Kurt Kremer, Luigi Delle Site:
"Adaptive molecular resolution via a continuous change of the phase space
dimensionality"
Phys.Rev.E 75, 017701 (2007).
http://link.aps.org/abstract/PRE/v75/e017701.
(55)
Pim Schravendijk, Luca M. Ghiringhelli,Luigi Delle Site,Nico
F.A. van der Vegt:
"Interaction of hydrated amino acids with metal
surfaces: A multiscale modeling description.
"
Journal of Physical Chemistry C, 111; 2631-2642 (2007)
http://pubs.acs.org/doi/abs/10.1021/jp065568u
(54)
Luigi Delle Site:
"Levy-Lieb constrained-search formulation as a minimization of the correlation functional.
"
Journal of Physics A:Math.Theor., 40, 2787 (2007).
http://iopscience.iop.org/article/10.1088/1751-8113/40/11/013/meta
(53)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional
study of the oxygen-surface bonding and O-H cleavage.
"
Phys. Rev. B 75, 113403 (2007).
http://prb.aps.org/abstract/PRB/v75/i11/e113403
(52)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"A macromolecule in a solvent: Adaptive
resolution molecular dynamics simulation"
J.Chem.Phys. 126; 134902 (2007)
https://aip.scitation.org/doi/abs/10.1063/1.2714540
(51)
O.Alexiadis, V.A.Harmandaris, V.G.Mavrantzas and L.Delle Site:
"Atomistic simulation of
alkanethiol self-assembled monolayers on different metal surfaces via a
quantum, first-principles parameterization of the sulfur-metal interaction"
Journal of Physical Chemistry C 111(17); 6380 - 6391 (2007).
http://pubs.acs.org/doi/abs/10.1021/jp067347u
(50)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Classical kinetic energy, quantum fluctuation terms
and kinetic-energy functionals.
"
Th.Chem.Acc.118; 407-415 (2007).
http://link.springer.com/article/10.1007/s00214-007-0279-5
(49)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Alkane-thiol headgroup on metal (111)-surfaces: General
features of the adsorption onto group 10 and 11 transition metals.
"
J.Phys.Cond.Matt.19, 176004 (2007).
http://iopscience.iop.org/0953-8984/19/17/176004
(48)
Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
"Fractional dimensions of phase space variables: A tool for varying the degrees of
freedom of a system in a multiscale treatment.
"
Journal of Physics A:Math.Theor.40 F281-F288 (Fast Track Communication) (2007).
http://iopscience.iop.org/1751-8121/40/15/F03
(47)
C.Krekeler and L.Delle Site:
"Solvation of positive ions in water: The dominant role of
water-water interaction
"
J.Phys.Cond.Matt. 19, 192101 (Fast Track Communication) (2007).
http://stacks.iop.org/0953-8984/19/192101
(46)
L.Delle Site, L.M.Ghiringhelli, O.Andreussi, D.Donadio and M.Parrinello:
"Interplay between surface-water and hydrogen bonding in a water
adlayer on Pt(111) and Ag(111).
"
J.Phys.Cond.Matt. 19 (2007) 242101 (Fast Track Communication).
http://stacks.iop.org/0953-8984/19/242101
(45)
Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer
and Cecilia Clementi:
" Adaptive resolution simulation of liquid water
"
J.Phys.Cond.Matt. 19 (2007) 292201 (Fast Track Communication); Corrigendum: J.Phys.Cond.Matt. 21 499801 (2009).
http://iopscience.iop.org/article/10.1088/0953-8984/19/29/292201/meta
(44)
Luigi Delle Site:
"Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme.
"
Phys.Rev.E 76, 047701 (2007)
http://link.aps.org/abstract/PRE/v76/e047701
(43)
M.Boeckmann,C.Peter,L.Delle Site,N.Doltsinis, K.Kremer and D.Marx:
"Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.
"
J.Chem.Theory.Comput. 3, 1789 (2007).
http://pubs.acs.org/doi/abs/10.1021/ct7000733
Year 2006
(42)
L.Delle Site:
"An analytic expression for the electronic correlation term of the kinetic functional.
"
Journal of Physics A:Math.Gen. 39 3047-3057 (2006).
http://iopscience.iop.org/article/10.1088/0305-4470/39/12/013
(41)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Variational approach to dequantization.
"
Journal of Physics A:Math.Gen. 39, L229-L235 (2006)
http://stacks.iop.org/0305-4470/39/L229.
(40)
T.Murakhtina, L.Delle Site and D.Sebastiani:
"Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations.
"
ChemPhysChem 7, 1215-1219 (2006).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200500642/abstract
(39)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive Resolution Scheme (AdResS) for Efficient
Hybrid Atomistic/Mesoscale Molecular Dynamics Simulations of Dense Liquids"
Phys.Rev.E 73, 066701 (2006).
http://pre.aps.org/abstract/PRE/v73/i6/e066701
(38)
C.Krekeler, B.Hess and L.Delle Site:
"Density functional study of ion hydration for the
alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-)
"
J.Chem.Phys. 125; 054305 (2006).
https://aip.scitation.org/doi/full/10.1063/1.2218338
(37)
L.M.Ghiringhelli, P.Schravendijk, and L.Delle Site:
"Adsorption of alanine on a Ni(111) surface: A multiscale modeling
oriented density functional study
"
Phys.Rev.B. 74; 035437 (2006).
http://link.aps.org/doi/10.1103/PhysRevB.74.035437
Year 2005
(36)
Daniel Sebastiani and Luigi Delle Site:
"Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
http://pubs.acs.org/doi/abs/10.1021/ct049955o
(35)
L.Delle Site and K.Kremer:
"Multiscale modeling of polymers on a surface:
From ab initio Density Functional
calculations of molecular adsorption to large scale
properties."
Int.J.Quant.Chem. 101 (6) 733-739 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/qua.20330/abstract
(36)
(34)
L.Delle Site, S.Leon and K.Kremer:
"Specific interaction of polymers with surface defects: Structure formation of
polycarbonate on nickel."
J.Phys.Cond.Matt. 17 L53-L60 (2005).
http://stacks.iop.org/0953-8984/17/L53
(33)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Dynamic surface decoupling in a sheared polymer melt."
Europhys.Lett. 70 264-270 (2005).
http://iopscience.iop.org/0295-5075/70/2/264/
(32)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence via a deformed kinetic operator."
J. Phys. A: Math. Gen. 38 3869-3878 (2005).
http://stacks.iop.org/0305-4470/38/3869
(31)
L.Delle Site:
"On the upper bound of the electronic kinetic energy in terms of density functionals."
J. Phys. A: Math. Gen. 38,7893-7899 (2005).
http://iopscience.iop.org/article/10.1088/0305-4470/38/36/007
(30)
P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
"Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
ChemPhysChem 6, 1866-1871 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200400591/abstract
(29)
D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
"Adhesion of
polycarbonate blends on a nickel surface."
Macromolecules 38 (13), 5810-5816 (2005).
http://dx.doi.org/10.1021/ma0506029
(28)
S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
"Bisphenol-A
Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
Macromolecules 38 (13), 5810-5816 (2005).
http://pubs.acs.org/doi/abs/10.1021/ma050943m
(27)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Flow boundary conditions for chain-end adsorbing polymer blends."
J.Chem.Phys. 123, 104904 (2005).
https://aip.scitation.org/doi/10.1063/1.200973
(26)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
J.Chem.Phys. 123, 224106 (2005).
https://aip.scitation.org/doi/full/10.1063/1.2132286
Year 2004
(25)
Luigi Delle Site and Daniel Sebastiani:
"Effect of a step defect on the adsorption of benzene
on the (221) surface of nickel: An ab initio study"
Phys.Rev.B 70 (7) 115401 (2004).
http://prb.aps.org/abstract/PRB/v70/i11/e115401
(24)
L.Delle Site:
"A procedure for calculating the many-particle Bohm quantum potential."
Physica B: Condensed Matter, Vol.349 218 (2004) .
http://www.sciencedirect.com/science/article/pii/S0921452604003047
(23)
L.Delle Site:
"A note on the initial
condition of the differential equation
which defines Proper Quantum Topological Subspaces."
J.Math.Chem. Vol.35 (3) 289-295 (2004).
http://link.springer.com/article/10.1023%2FB%3AJOMC.0000033260.32364.bb?LI=true
(22)
Luigi Delle Site, Salvador Leon and Kurt Kremer:
"BPA-PC on a Ni(111) Surface:
The Interplay between Adsorption Energy and
Conformational Entropy for different Chain-End Modifications"
J.Am.Chem.Soc. 126 2944 (2004)
http://pubs.acs.org/doi/abs/10.1021/ja0387406
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and
geometries of phenol on the (111) surface
of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic
Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2007
(56)
Matej Praprotnik, Kurt Kremer, Luigi Delle Site:
"Adaptive molecular resolution via a continuous change of the phase space dimensionality"
Phys.Rev.E 75, 017701 (2007).
http://link.aps.org/abstract/PRE/v75/e017701.
(55)
Pim Schravendijk, Luca M. Ghiringhelli,Luigi Delle Site,Nico F.A. van der Vegt:
"Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. "
Journal of Physical Chemistry C, 111; 2631-2642 (2007)
http://pubs.acs.org/doi/abs/10.1021/jp065568u
(54)
Luigi Delle Site:
"Levy-Lieb constrained-search formulation as a minimization of the correlation functional. "
Journal of Physics A:Math.Theor., 40, 2787 (2007).
http://iopscience.iop.org/article/10.1088/1751-8113/40/11/013/meta
(53)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage. "
Phys. Rev. B 75, 113403 (2007).
http://prb.aps.org/abstract/PRB/v75/i11/e113403
(52)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation"
J.Chem.Phys. 126; 134902 (2007)
https://aip.scitation.org/doi/abs/10.1063/1.2714540
(51)
O.Alexiadis, V.A.Harmandaris, V.G.Mavrantzas and L.Delle Site:
"Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum, first-principles parameterization of the sulfur-metal interaction"
Journal of Physical Chemistry C 111(17); 6380 - 6391 (2007).
http://pubs.acs.org/doi/abs/10.1021/jp067347u
(50)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals. "
Th.Chem.Acc.118; 407-415 (2007).
http://link.springer.com/article/10.1007/s00214-007-0279-5
(49)
Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
"Alkane-thiol headgroup on metal (111)-surfaces: General features of the adsorption onto group 10 and 11 transition metals. "
J.Phys.Cond.Matt.19, 176004 (2007).
http://iopscience.iop.org/0953-8984/19/17/176004
(48)
Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
"Fractional dimensions of phase space variables: A tool for varying the degrees of freedom of a system in a multiscale treatment. "
Journal of Physics A:Math.Theor.40 F281-F288 (Fast Track Communication) (2007).
http://iopscience.iop.org/1751-8121/40/15/F03
(47)
C.Krekeler and L.Delle Site:
"Solvation of positive ions in water: The dominant role of water-water interaction "
J.Phys.Cond.Matt. 19, 192101 (Fast Track Communication) (2007).
http://stacks.iop.org/0953-8984/19/192101
(46)
L.Delle Site, L.M.Ghiringhelli, O.Andreussi, D.Donadio and M.Parrinello:
"Interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). "
J.Phys.Cond.Matt. 19 (2007) 242101 (Fast Track Communication).
http://stacks.iop.org/0953-8984/19/242101
(45)
Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer and Cecilia Clementi:
" Adaptive resolution simulation of liquid water "
J.Phys.Cond.Matt. 19 (2007) 292201 (Fast Track Communication); Corrigendum: J.Phys.Cond.Matt. 21 499801 (2009).
http://iopscience.iop.org/article/10.1088/0953-8984/19/29/292201/meta
(44)
Luigi Delle Site:
"Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme. "
Phys.Rev.E 76, 047701 (2007)
http://link.aps.org/abstract/PRE/v76/e047701
(43)
M.Boeckmann,C.Peter,L.Delle Site,N.Doltsinis, K.Kremer and D.Marx:
"Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. "
J.Chem.Theory.Comput. 3, 1789 (2007).
http://pubs.acs.org/doi/abs/10.1021/ct7000733
Year 2006
(42)
L.Delle Site:
"An analytic expression for the electronic correlation term of the kinetic functional.
"
Journal of Physics A:Math.Gen. 39 3047-3057 (2006).
http://iopscience.iop.org/article/10.1088/0305-4470/39/12/013
(41)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Variational approach to dequantization.
"
Journal of Physics A:Math.Gen. 39, L229-L235 (2006)
http://stacks.iop.org/0305-4470/39/L229.
(40)
T.Murakhtina, L.Delle Site and D.Sebastiani:
"Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations.
"
ChemPhysChem 7, 1215-1219 (2006).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200500642/abstract
(39)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive Resolution Scheme (AdResS) for Efficient
Hybrid Atomistic/Mesoscale Molecular Dynamics Simulations of Dense Liquids"
Phys.Rev.E 73, 066701 (2006).
http://pre.aps.org/abstract/PRE/v73/i6/e066701
(38)
C.Krekeler, B.Hess and L.Delle Site:
"Density functional study of ion hydration for the
alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-)
"
J.Chem.Phys. 125; 054305 (2006).
https://aip.scitation.org/doi/full/10.1063/1.2218338
(37)
L.M.Ghiringhelli, P.Schravendijk, and L.Delle Site:
"Adsorption of alanine on a Ni(111) surface: A multiscale modeling
oriented density functional study
"
Phys.Rev.B. 74; 035437 (2006).
http://link.aps.org/doi/10.1103/PhysRevB.74.035437
Year 2005
(36)
Daniel Sebastiani and Luigi Delle Site:
"Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
http://pubs.acs.org/doi/abs/10.1021/ct049955o
(35)
L.Delle Site and K.Kremer:
"Multiscale modeling of polymers on a surface:
From ab initio Density Functional
calculations of molecular adsorption to large scale
properties."
Int.J.Quant.Chem. 101 (6) 733-739 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/qua.20330/abstract
(36)
(34)
L.Delle Site, S.Leon and K.Kremer:
"Specific interaction of polymers with surface defects: Structure formation of
polycarbonate on nickel."
J.Phys.Cond.Matt. 17 L53-L60 (2005).
http://stacks.iop.org/0953-8984/17/L53
(33)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Dynamic surface decoupling in a sheared polymer melt."
Europhys.Lett. 70 264-270 (2005).
http://iopscience.iop.org/0295-5075/70/2/264/
(32)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence via a deformed kinetic operator."
J. Phys. A: Math. Gen. 38 3869-3878 (2005).
http://stacks.iop.org/0305-4470/38/3869
(31)
L.Delle Site:
"On the upper bound of the electronic kinetic energy in terms of density functionals."
J. Phys. A: Math. Gen. 38,7893-7899 (2005).
http://iopscience.iop.org/article/10.1088/0305-4470/38/36/007
(30)
P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
"Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
ChemPhysChem 6, 1866-1871 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200400591/abstract
(29)
D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
"Adhesion of
polycarbonate blends on a nickel surface."
Macromolecules 38 (13), 5810-5816 (2005).
http://dx.doi.org/10.1021/ma0506029
(28)
S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
"Bisphenol-A
Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
Macromolecules 38 (13), 5810-5816 (2005).
http://pubs.acs.org/doi/abs/10.1021/ma050943m
(27)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Flow boundary conditions for chain-end adsorbing polymer blends."
J.Chem.Phys. 123, 104904 (2005).
https://aip.scitation.org/doi/10.1063/1.200973
(26)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
J.Chem.Phys. 123, 224106 (2005).
https://aip.scitation.org/doi/full/10.1063/1.2132286
Year 2004
(25)
Luigi Delle Site and Daniel Sebastiani:
"Effect of a step defect on the adsorption of benzene
on the (221) surface of nickel: An ab initio study"
Phys.Rev.B 70 (7) 115401 (2004).
http://prb.aps.org/abstract/PRB/v70/i11/e115401
(24)
L.Delle Site:
"A procedure for calculating the many-particle Bohm quantum potential."
Physica B: Condensed Matter, Vol.349 218 (2004) .
http://www.sciencedirect.com/science/article/pii/S0921452604003047
(23)
L.Delle Site:
"A note on the initial
condition of the differential equation
which defines Proper Quantum Topological Subspaces."
J.Math.Chem. Vol.35 (3) 289-295 (2004).
http://link.springer.com/article/10.1023%2FB%3AJOMC.0000033260.32364.bb?LI=true
(22)
Luigi Delle Site, Salvador Leon and Kurt Kremer:
"BPA-PC on a Ni(111) Surface:
The Interplay between Adsorption Energy and
Conformational Entropy for different Chain-End Modifications"
J.Am.Chem.Soc. 126 2944 (2004)
http://pubs.acs.org/doi/abs/10.1021/ja0387406
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and
geometries of phenol on the (111) surface
of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic
Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2005
(36)
Daniel Sebastiani and Luigi Delle Site:
"Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
http://pubs.acs.org/doi/abs/10.1021/ct049955o
(35)
L.Delle Site and K.Kremer:
"Multiscale modeling of polymers on a surface:
From ab initio Density Functional calculations of molecular adsorption to large scale properties."
Int.J.Quant.Chem. 101 (6) 733-739 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/qua.20330/abstract
(36)
(34)
L.Delle Site, S.Leon and K.Kremer:
"Specific interaction of polymers with surface defects: Structure formation of polycarbonate on nickel."
J.Phys.Cond.Matt. 17 L53-L60 (2005).
http://stacks.iop.org/0953-8984/17/L53
(33)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Dynamic surface decoupling in a sheared polymer melt."
Europhys.Lett. 70 264-270 (2005).
http://iopscience.iop.org/0295-5075/70/2/264/
(32)
R.A.Mosna, I.P.Hamilton and L.Delle Site:
"Quantum-classical correspondence via a deformed kinetic operator."
J. Phys. A: Math. Gen. 38 3869-3878 (2005).
http://stacks.iop.org/0305-4470/38/3869
(31)
L.Delle Site:
"On the upper bound of the electronic kinetic energy in terms of density functionals."
J. Phys. A: Math. Gen. 38,7893-7899 (2005).
http://iopscience.iop.org/article/10.1088/0305-4470/38/36/007
(30)
P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
"Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
ChemPhysChem 6, 1866-1871 (2005).
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200400591/abstract
(29)
D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
"Adhesion of polycarbonate blends on a nickel surface."
Macromolecules 38 (13), 5810-5816 (2005).
http://dx.doi.org/10.1021/ma0506029
(28)
S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
"Bisphenol-A Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
Macromolecules 38 (13), 5810-5816 (2005).
http://pubs.acs.org/doi/abs/10.1021/ma050943m
(27)
X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
"Flow boundary conditions for chain-end adsorbing polymer blends."
J.Chem.Phys. 123, 104904 (2005).
https://aip.scitation.org/doi/10.1063/1.200973
(26)
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
"Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
J.Chem.Phys. 123, 224106 (2005).
https://aip.scitation.org/doi/full/10.1063/1.2132286
Year 2004
(25)
Luigi Delle Site and Daniel Sebastiani:
"Effect of a step defect on the adsorption of benzene
on the (221) surface of nickel: An ab initio study"
Phys.Rev.B 70 (7) 115401 (2004).
http://prb.aps.org/abstract/PRB/v70/i11/e115401
(24)
L.Delle Site:
"A procedure for calculating the many-particle Bohm quantum potential."
Physica B: Condensed Matter, Vol.349 218 (2004) .
http://www.sciencedirect.com/science/article/pii/S0921452604003047
(23)
L.Delle Site:
"A note on the initial
condition of the differential equation
which defines Proper Quantum Topological Subspaces."
J.Math.Chem. Vol.35 (3) 289-295 (2004).
http://link.springer.com/article/10.1023%2FB%3AJOMC.0000033260.32364.bb?LI=true
(22)
Luigi Delle Site, Salvador Leon and Kurt Kremer:
"BPA-PC on a Ni(111) Surface:
The Interplay between Adsorption Energy and
Conformational Entropy for different Chain-End Modifications"
J.Am.Chem.Soc. 126 2944 (2004)
http://pubs.acs.org/doi/abs/10.1021/ja0387406
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and
geometries of phenol on the (111) surface
of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic
Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2003
(21)
L.Delle Site, A.Alavi and C.F.Abrams:
"Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study"
Phys.Rev.B 67 (19) 193406 (2003).
http://prb.aps.org/abstract/PRB/v67/i19/e193406
(20)
Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
"Dual-Resolution Coarse-Grained/Atomistic Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
Phys.Rev.E 67 (2) 021807 (2003).
http://pre.aps.org/abstract/PRE/v67/i2/e021807
Year 2002
(19)
L. Delle Site:
"Bader's interatomic surface and Bohmian mechanics"
Europhys.Lett.57 20 (2002)
http://iopscience.iop.org/0295-5075/57/1/020/
(18)
E.Cappelluti, L. Delle Site:
"Generalized Thomas-Fermi approach for systems under pressure"
Physica A303 481 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437101004927
(17)
R.M.Lynden-Bell, L. Delle Site, A.Alavi:
"Structures of adsorbed water layers on MgO: an ab initio study"
Surf.Sci.496 L1-L6 (2002)
http://www.sciencedirect.com/science/article/pii/S0039602801016697
(16)
L.Delle Site, R.M.Lynden-Bell, A.Alavi:
"What can classical simulators learn from ab initio simulations?"
J.Mol.Liq.98 79 (2002)
http://www.sciencedirect.com/science/article/pii/S0167732201003117
(15)
L. Delle Site:
"Bader's interatomic
surfaces are unique"
Theor.Chem.Acc.107 378 (2002)
http://link.springer.com/article/10.1007%2Fs00214-002-0347-9?LI=true
(14)
L. Delle Site:
"A partial differential equation which describes an interatomic surface"
IMA J.Appl.Math.67 411 (2002)
http://imamat.oxfordjournals.org/content/67/4/411.abstract
(13)
L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
"Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
Phys.Rev.Lett.89 art.no.156103 (2002)
http://prl.aps.org/abstract/PRL/v89/i15/e156103
(12)
L. Delle Site:
"Bohm's particle on an interatomic surface: A brief note"
Physica A313 453 (2002)
http://www.sciencedirect.com/science/article/pii/S0378437102009925
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in
condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 2001
(11)
L. Delle Site:
"Equation of state of compressed matter: a simple statistical model"
Physica A293 71 (2001); Erratum:Physica A295 562 (2001)
http://www.sciencedirect.com/science/article/pii/S0378437100006233
(10)
L. Delle Site:
"On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in condensed phases: A simple example"
Int.J.Mod.Phys.B.15 403 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201004502?journalCode=ijmpb
(9)
O.Hahn, L. Delle Site ,K.Kremer:
"Simulation of polymer melts: From spherical to ellipsoidal beads"
Macromol.Theor.Sim.10 288 (2001)
http://onlinelibrary.wiley.com/doi/10.1002/
(8)
L. Delle Site:
"Two algorithms for defining atoms and molecules in condensed phases"
Mol.Simulat.26 217 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108028294
(7)
L. Delle Site:
"A statistical interpretation of Bader's definition of interatomic surface"
Phys.Lett.A286 61 (2001)
http://www.sciencedirect.com/science/article/pii/S0375960101003930
(6)
L. Delle Site:
"Methane in water: An ab initio study"
Mol.Simulat.26 353 (2001)
http://www.tandfonline.com/doi/abs/10.1080/08927020108023018
(5)
L. Delle Site:
"On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
Int.J.Mod.Phys.B.15 2485 (2001)
http://www.worldscientific.com/doi/abs/10.1142/S0217979201006586
Year 2000
(4)
L. Delle Site:
"Interatomic surfaces in condensed
systems: A quantum-classical analysis "
Int.J.Mod.Phys.B.14 771 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200000650
(3)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
J.Chem.Phys.113 3344 (2000)
https://aip.scitation.org/doi/10.1063/1.1287276
(2)
L. Delle Site:
"The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules
and in condensed systems"
Int.J.Mod.Phys.B.14 1891 (2000)
http://www.worldscientific.com/doi/abs/10.1142/S0217979200002089
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112
Year 1999
(1)
L. Delle Site, A.Alavi, R.M.Lynden-Bell:
"The electrostatic properties of water molecules in condensed phases: an ab initio study"
Mol.Phys.96, 1683 (1999)
http://www.tandfonline.com/doi/abs/10.1080/00268979909483112