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Read on this site (32)
Lara Querciagrossa, Silvia Orlandi, Matteo Ricci, Alberto Arcioni & Roberto Berardi. (2019) Chiral Gay–Berne model for molecular dynamics computer simulations. Molecular Crystals and Liquid Crystals 684:1, pages 66-81.
Read now
Read now
Wei Ding, Michail Palaiokostas & Mario Orsi. (2016) Stress testing the ELBA water model. Molecular Simulation 42:4, pages 337-346.
Read now
Read now
Mario Orsi. (2014) Comparative assessment of the ELBA coarse-grained model for water. Molecular Physics 112:11, pages 1566-1576.
Read now
Read now
David S. Coombes, C. Richard A.Catlow & Ben Slater. (2008) A general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals. Molecular Simulation 34:9, pages 873-877.
Read now
Read now
M. Leslie. (2008) DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals. Molecular Physics 106:12-13, pages 1567-1578.
Read now
Read now
Richard J. Wheatley & Timothy C. Lillestolen. (2008) Local polarizabilities and dispersion energy coefficients. Molecular Physics 106:12-13, pages 1545-1556.
Read now
Read now
Richard J. Wheatley & Timothy C. Lillestolen. (2007) Calculating intermolecular potentials with SIMPER: the water–nitrogen and water–oxygen interactions, dispersion energy coefficients, and preliminary results for larger molecules. International Reviews in Physical Chemistry 26:3, pages 449-485.
Read now
Read now
Michael P. Allen & Guido Germano. (2006) Expressions for forces and torques in molecular simulations using rigid bodies. Molecular Physics 104:20-21, pages 3225-3235.
Read now
Read now
Richard J. Wheatley, Akyl S. Tulegenov & Elena Bichoutskaia
. (2004) Intermolecular potentials from supermolecule and monomer calculations. International Reviews in Physical Chemistry 23:1, pages 151-185.
Read now
Read now
A.J. STONE & M. ALDERTON. (2002) Distributed multipole analysis Methods and applications. Molecular Physics 100:1, pages 221-233.
Read now
Read now
M.P. Neal & A.J. Parker. (1999) Computer Simulations using a Quadrupolar Gay-Berne Model. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 330:1, pages 565-572.
Read now
Read now
CHRISTOPHE CHIPOT, JÁNOS G. ÁNGYÁN & CLAUDE MILLOT. (1998) Statistical analysis of distributed multipoles derived from molecular electrostatic potentials. Molecular Physics 94:6, pages 881-895.
Read now
Read now
P. E. MASLEN, J. FAEDER & R. PARSON. (1998) An effective Hamiltonian for an electronically excited solute in a polarizable molecular solvent. Molecular Physics 94:4, pages 693-706.
Read now
Read now
By J. P. READ and A. D. BUCKINGHAM. (1997) The electrostatic model of field gradients at nuclei: an application to hydrogen-bonded dimers of Cs symmetry. Molecular Physics 90:4, pages 525-532.
Read now
Read now
P.L.A. Popelier. (1996) Integration of atoms in molecules: a critical examination. Molecular Physics 87:5, pages 1169-1187.
Read now
Read now
RichardJ. Wheatley. (1996) The solvation of sodium ions in water clusters: intermolecular potentials for Na+-H2O and H2O-H2O. Molecular Physics 87:5, pages 1083-1116.
Read now
Read now
RichardJ. Wheatley & JeremyM. Hutson. (1995) A systematic model potential for Li+-H2O. Molecular Physics 84:5, pages 879-898.
Read now
Read now
G. Ruocco & M. Sampoli. (1994) Computer simulation of polarizable fluids: a consistent and fast way for dealing with polarizability and hyperpolarizability. Molecular Physics 82:5, pages 875-886.
Read now
Read now
P.L.A. Popelier & A.J. Stone. (1994) Formulae for the first and second derivatives of anisotropie potentials with respect to geometrical parameters. Molecular Physics 82:2, pages 411-425.
Read now
Read now
Christof Hättig & Bernd Artur Heß. (1994) Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions. Molecular Physics 81:4, pages 813-824.
Read now
Read now
A. De Santis, A. Gregori & D. Rocca. (1993) Local order in liquid chlorine and the shape of g
a-a(r) and S(K). Molecular Physics 79:3, pages 645-662.
Read now
Read now
RichardJ. Wheatley. (1993) Gaussian multipole functions for describing molecular charge distributions. Molecular Physics 79:3, pages 597-610.
Read now
Read now
A. Lakhlifi. (1993) Analysis of the interaction potential of a molecule physisorbed on NaCl(100) surface. Molecular Physics 78:3, pages 659-672.
Read now
Read now
P.M. Rodger, A.J. Stone & D.J. Tildesley. (1992) Anisotropic Site-Site Potentials in Molecular Dynamics. Molecular Simulation 8:3-5, pages 145-164.
Read now
Read now
RichardJ. Wheatley & SarahL. Price. (1990) A systematic intermolecular potential method applied to chlorine. Molecular Physics 71:6, pages 1381-1404.
Read now
Read now
A. Santis$suffix/text()$suffix/text(), A. Gregori & D. Rocca. (1990) Simulated light-scattering experiments on liquid chlorine. Molecular Physics 71:2, pages 307-321.
Read now
Read now
SarahL. Price. (1988) Is the Isotropic Atom—Atom Model Potential Adequate?. Molecular Simulation 1:3, pages 135-156.
Read now
Read now
P.
Mark Rodger, AnthonyJ. Stone & DominicJ. Tildesley. (1988) The intermolecular potential of chlorine. Molecular Physics 63:2, pages 173-188.
Read now
Read now
S.L. Price. (1987) The structure of the homonuclear diatomic solids revisited. Molecular Physics 62:1, pages 45-63.
Read now
Read now
C. Huiszoon. (1986)
Ab initio calculations of multipole moments, polarizabilities and isotropic long range interaction coefficients for dimethylether, methanol, methane, and water. Molecular Physics 58:5, pages 865-885.
Read now
Read now
EdwinS. Campbell & Mihaly Mezei. (1986) An algorithm for the calculation of the net induction energy and induced multipole tensors in a set of charge distributions with non-linear contributions of all potentials of external fields and both permanent and induced multipoles. Molecular Physics 57:6, pages 1201-1218.
Read now
Read now
A.J. Stone & M. Alderton. (1985) Distributed multipole analysis. Molecular Physics 56:5, pages 1047-1064.
Read now
Read now
Articles from other publishers (155)
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Crossref
Crossref
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Crossref
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Crossref
Crossref
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Crossref
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Crossref
Crossref
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Crossref
Crossref
Javier Garcia, Rafał Podeszwa & Krzysztof Szalewicz. (2020) SAPT codes for calculations of intermolecular interaction energies. The Journal of Chemical Physics 152:18.
Crossref
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Crossref
Crossref
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Crossref
Crossref
Bo Xu & Zhenqian Chen. (2019) Condensation on Composite V-Shaped Surface with Different Gravity in Nanoscale. Microgravity Science and Technology 31:5, pages 603-613.
Crossref
Crossref
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Crossref
Crossref
Joseph Hughes & Hanspeter Schaub. (2019) Spacecraft Electrostatic Force and Torque Expansions Yielding Appropriate Fidelity Measures. The Journal of the Astronautical Sciences 66:1, pages 46-67.
Crossref
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M. Bengtson, K. Wilson, J. Hughes & H. Schaub. (2018) Survey of the electrostatic tractor research for reorbiting passive GEO space objects. Astrodynamics 2:4, pages 291-305.
Crossref
Crossref
Elena A. Ivanova. (2018) On the Use of the Continuum Mechanics Method for Describing Interactions in Discrete Systems with Rotational Degrees of Freedom. Journal of Elasticity 133:2, pages 155-199.
Crossref
Crossref
Sarah L. Price. (2018)
Control and prediction of the organic solid state: a challenge to theory and experiment
. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474:2217, pages 20180351.
Crossref
Crossref
Andrii Kleshchonok & Alexandre Tkatchenko. (2018) Tailoring van der Waals dispersion interactions with external electric charges. Nature Communications 9:1.
Crossref
Crossref
Bo Xu & Zhenqian Chen. (2018) Droplet Movement on a Composite Wedge-Shaped Surface with Multi-Gradients and Different Gravitational Field by Molecular Dynamics. Microgravity Science and Technology 30:4, pages 571-579.
Crossref
Crossref
Joseph Hughes & Hanspeter Schaub. (2018) Rapid Charged Geosynchronous Debris Perturbation Modeling of Electrodynamic Disturbances. The Journal of the Astronautical Sciences 65:2, pages 135-156.
Crossref
Crossref
Tolga Akıner, Jeremy K. Mason & Hakan Ertürk. (2017) Nanolayering around and thermal resistivity of the water-hexagonal boron nitride interface. The Journal of Chemical Physics 147:4.
Crossref
Crossref
Casey H. Williamson, Joshua R. Hall & Christopher J. Fennell. (2017) Two-dimensional molecular simulations using rose potentials. Journal of Molecular Liquids 228, pages 11-18.
Crossref
Crossref
Yi Ran Zhang, Xi Zhuo Jiang & Kai Hong Luo. (2016) Bounce regime of droplet collisions: A molecular dynamics study. Journal of Computational Science 17, pages 457-462.
Crossref
Crossref
Florent Hédin, Krystel El Hage & Markus Meuwly. (2016) A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling 56:8, pages 1479-1489.
Crossref
Crossref
Alexander J. Cresswell, Richard J. Wheatley, Richard D. Wilkinson & Richard S. Graham. (2016)
Molecular simulation of the thermophysical properties and phase behaviour of impure CO
2
relevant to CCS
. Faraday Discussions 192, pages 415-436.
Crossref
Crossref
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi, Klaus Hermann & Michel A. Van Hove. (2016) Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems. Physical Chemistry Chemical Physics 18:43, pages 29665-29672.
Crossref
Crossref
Richard Hatz, Markus Korpinen, Vesa Hänninen & Lauri Halonen. (2015) Generalized Intermolecular Interaction Tensor Applied to Long-Range Interactions in Hydrogen and Coinage Metal (Cu, Ag, and Au) Clusters. The Journal of Physical Chemistry A 119:48, pages 11729-11736.
Crossref
Crossref
Roberto Berardi & Claudio Zannoni. 2015. Biaxial Nematic Liquid Crystals. Biaxial Nematic Liquid Crystals
153
184
.
D. Niu & G.H. Tang. (2014) Static and dynamic behavior of water droplet on solid surfaces with pillar-type nanostructures from molecular dynamics simulation. International Journal of Heat and Mass Transfer 79, pages 647-654.
Crossref
Crossref
Mario Orsi, Wei Ding & Michail Palaiokostas. (2014) Direct Mixing of Atomistic Solutes and Coarse-Grained Water. Journal of Chemical Theory and Computation 10:10, pages 4684-4693.
Crossref
Crossref
Madan Lamichhane, J. Daniel Gezelter & Kathie E. Newman. (2014) Real space electrostatics for multipoles. I. Development of methods. The Journal of Chemical Physics 141:13.
Crossref
Crossref
Andrea G. Marrani, Marco Carboni, Alice Boccia, Pierluca Galloni, Simone Morpurgo & Robertino Zanoni. (2014) Reactivity of Saturated Hydrocarbon Anchoring Arms on Si(100) upon White Light Photoactivation: Experimental Evidence and Theoretical Insights. The Journal of Physical Chemistry C 118:39, pages 22509-22521.
Crossref
Crossref
Matthew J. L. Mills & Paul L. A. Popelier. (2014) Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning. Journal of Chemical Theory and Computation 10:9, pages 3840-3856.
Crossref
Crossref
François Zielinski & Paul L. A. Popelier. (2014) Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study. Journal of Molecular Modeling 20:7.
Crossref
Crossref
Andrew C. Simmonett, Frank C. PickardIVIV, Henry F. SchaeferIIIIII & Bernard R. Brooks. (2014) An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald. The Journal of Chemical Physics 140:18.
Crossref
Crossref
Mehdi D. EsrafiliMohammad Solimannejad. (2014)
On the strength and nature of intermolecular X···O interactions in CF
2
ClBr−O
3
complexes (X = F, Cl, Br): an ab initio investigation
. Canadian Journal of Chemistry 92:1, pages 33-39.
Crossref
Crossref
Dwaipayan Chakrabarti, Halim Kusumaatmaja, Victor Rühle & David J. Wales. (2014) Exploring energy landscapes: from molecular to mesoscopic systems. Phys. Chem. Chem. Phys. 16:11, pages 5014-5025.
Crossref
Crossref
Tristan Bereau, Christian Kramer & Markus Meuwly. (2013) Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 9:12, pages 5450-5459.
Crossref
Crossref
Mehdi D. Esrafili & Mohammad Solimannejad. (2013) Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study. Journal of Molecular Modeling 19:9, pages 3767-3777.
Crossref
Crossref
Mohammad Solimannejad, Saber Ghafari & Mehdi D. Esrafili. (2013) Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC. Chemical Physics Letters 577, pages 6-10.
Crossref
Crossref
Vitaly A. Kuzkin & Igor E. Asonov. (2012) Vector-based model of elastic bonds for simulation of granular solids. Physical Review E 86:5.
Crossref
Crossref
Pengyu Ren, Jaehun Chun, Dennis G. Thomas, Michael J. Schnieders, Marcelo Marucho, Jiajing Zhang & Nathan A. Baker. (2012) Biomolecular electrostatics and solvation: a computational perspective. Quarterly Reviews of Biophysics 45:4, pages 427-491.
Crossref
Crossref
Mario Orsi & Jonathan W. Essex. (2011) The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes. PLoS ONE 6:12, pages e28637.
Crossref
Crossref
Paul L. A. Popelier. (2011) Fully Analytical Integration Over the 3D Volume Bounded by the β Sphere in Topological Atoms. The Journal of Physical Chemistry A 115:45, pages 13169-13179.
Crossref
Crossref
William Challacombe, Jim Chelikowsky, Jeffrey Grossman, Arkady V. Krasheninnikov, Fedor Y. Naumkin, George C. Schatz, Gotthard Seifert, Jayant K Singh, David Wales, Mark Wilson, Alessandro Fortunelli, Stefano Sanvito, Malcolm Heggie & Eva ZurekDwaipayan Chakrabarti, Szilard N. Fejer & David J. Wales. 2011. Computational Nanoscience. Computational Nanoscience
58
81
.
Glen R. Jenness, Ozan Karalti, W. A. Al-Saidi & Kenneth D. Jordan. (2011) Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes. The Journal of Physical Chemistry A 115:23, pages 5955-5964.
Crossref
Crossref
Mario Orsi, Massimo G. Noro & Jonathan W. Essex. (2010) Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes. Journal of The Royal Society Interface 8:59, pages 826-841.
Crossref
Crossref
Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden & Lee G. Pedersen. (2010) Atomic forces for geometry‐dependent point multipole and Gaussian multipole models. Journal of Computational Chemistry 31:15, pages 2702-2713.
Crossref
Crossref
Mario Orsi, Julien Michel & Jonathan W Essex. (2010) Coarse-grain modelling of DMPC and DOPC lipid bilayers. Journal of Physics: Condensed Matter 22:15, pages 155106.
Crossref
Crossref
Mario Orsi & Jonathan W. Essex. (2010) Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics. Soft Matter 6:16, pages 3797.
Crossref
Crossref
Mario Orsi, Wendy E. Sanderson & Jonathan W. Essex. (2009) Permeability of Small Molecules through a Lipid Bilayer: A Multiscale Simulation Study. The Journal of Physical Chemistry B 113:35, pages 12019-12029.
Crossref
Crossref
Kyle J. M. Bishop, Christopher E. Wilmer, Siowling Soh & Bartosz A. Grzybowski. (2009) Nanoscale Forces and Their Uses in Self‐Assembly. Small 5:14, pages 1600-1630.
Crossref
Crossref
Glen R. Jenness & Kenneth D. Jordan. (2009) DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction. The Journal of Physical Chemistry C 113:23, pages 10242-10248.
Crossref
Crossref
Mark T. Oakley & Richard J. Wheatley. (2009) Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles. The Journal of Chemical Physics 130:3.
Crossref
Crossref
Dwaipayan Chakrabarti & David J. Wales. (2009) Simulations of rigid bodies in an angle-axis framework. Physical Chemistry Chemical Physics 11:12, pages 1970.
Crossref
Crossref
Thorsten Schnabel, Jadran Vrabec & Hans Hasse. (2008) Molecular simulation study of hydrogen bonding mixtures and new molecular models for mono- and dimethylamine. Fluid Phase Equilibria 263:2, pages 144-159.
Crossref
Crossref
Richard J. Wheatley. (2007) Time‐dependent coupled‐cluster calculations of polarizabilities and dispersion energy coefficients. Journal of Computational Chemistry 29:3, pages 445-450.
Crossref
Crossref
Roberto Berardi, Luca Muccioli & Claudio Zannoni. (2008) Field response and switching times in biaxial nematics. The Journal of Chemical Physics 128:2.
Crossref
Crossref
Matteo Ricci, Roberto Berardi & Claudio Zannoni. (2008) Columnar liquid crystals formed by bowl-shaped mesogens. A Monte Carlo study. Soft Matter 4:10, pages 2030.
Crossref
Crossref
Mario Orsi, David Y. Haubertin, Wendy E. Sanderson & Jonathan W. Essex. (2007) A Quantitative Coarse-Grain Model for Lipid Bilayers. The Journal of Physical Chemistry B 112:3, pages 802-815.
Crossref
Crossref
Aleksandr V. Marenich, Ryan M. Olson, Adam C. Chamberlin, Christopher J. Cramer & Donald G. Truhlar. (2007) Polarization Effects in Aqueous and Nonaqueous Solutions. Journal of Chemical Theory and Computation 3:6, pages 2055-2067.
Crossref
Crossref
Richard J. Wheatley & Allan H. Harvey. (2007) The water-oxygen dimer: First-principles calculation of an extrapolated potential energy surface and second virial coefficients. The Journal of Chemical Physics 127:7.
Crossref
Crossref
Telhat Özdoğan. (2006) Unified Treatment for Arbitrary-rank Cartesian Electric and Magnetic Multipole Moment Operators. Journal of Mathematical Chemistry 42:2, pages 201-214.
Crossref
Crossref
Ramses van Zon & Jeremy Schofield. (2007) Symplectic algorithms for simulations of rigid-body systems using the exact solution of free motion. Physical Review E 75:5.
Crossref
Crossref
Annalisa Aurora, Fabrizio Cattaruzza, Carlo Coluzza, Claudio Della Volpe, Giovanni Di Santo, Alberto Flamini, Carlo Mangano, Simone Morpurgo, Piersandro Pallavicini & Robertino Zanoni. (2007)
Cathodic Electrografting of Versatile Ligands on Si(100) as a Low‐Impact Approach for Establishing a SiC Bond: A Surface‐Coordination Study of Substituted 2,2′‐Bipyridines with Cu
I
Ions
. Chemistry – A European Journal 13:4, pages 1240-1250.
Crossref
Crossref
Snehasis Chowdhuri, Ming-Liang Tan & Toshiko Ichiye. (2006) Dynamical properties of the soft sticky dipole-quadrupole-octupole water model: A molecular dynamics study. The Journal of Chemical Physics 125:14.
Crossref
Crossref
Leonid Paramonov & Sophia N. Yaliraki. (2005) The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions. The Journal of Chemical Physics 123:19.
Crossref
Crossref
Claude Millot. 2005. Intermolecular Forces and Clusters I. Intermolecular Forces and Clusters I
125
148
.
Krzysztof Szalewicz, Konrad Patkowski & Bogumil Jeziorski. 2005. Intermolecular Forces and Clusters II. Intermolecular Forces and Clusters II
43
117
.
Ian M. Withers. (2003) Effects of longitudinal quadrupoles on the phase behavior of a Gay–Berne fluid. The Journal of Chemical Physics 119:19, pages 10209-10223.
Crossref
Crossref
Graeme M. Day, Sarah L. Price & Maurice Leslie. (2003) Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules. The Journal of Physical Chemistry B 107:39, pages 10919-10933.
Crossref
Crossref
Jay W. Ponder & David A. Case. 2003. Protein Simulations. Protein Simulations
27
85
.
John B. O. MitchellSarah L. PriceMaurice LeslieDavid ButtarRon J. Roberts. (2001)
Anisotropic Repulsion Potentials for Cyanuric Chloride (C
3
N
3
Cl
3
) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides
. The Journal of Physical Chemistry A 105:43, pages 9961-9971.
Crossref
Crossref
Jeremy E. Monat, Rafał R. Toczyłowski & Sławomir M. Cybulski. (2001)
Ab Initio Study of the CH
3
F···H
2
O Complex
. The Journal of Physical Chemistry A 105:39, pages 9004-9013.
Crossref
Crossref
P. L. A. Popelier & D. S. Kosov. (2001) Atom–atom partitioning of intramolecular and intermolecular Coulomb energy. The Journal of Chemical Physics 114:15, pages 6539-6547.
Crossref
Crossref
M. P. Neal & A. J. Parker. (2000) Molecular dynamics study of mesophase formation using a transverse quadrupolar Gay-Berne model. Physical Review E 63:1.
Crossref
Crossref
John B. O. MitchellSarah L. Price. (2000) A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides. The Journal of Physical Chemistry A 104:46, pages 10958-10971.
Crossref
Crossref
Ola Engkvist, Per-Olof Åstrand & Gunnar Karlström. (2000) Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations. Chemical Reviews 100:11, pages 4087-4108.
Crossref
Crossref
Fiona M Aicken & Paul LA Popelier. (2000) Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors. Canadian Journal of Chemistry 78:4, pages 415-426.
Crossref
Crossref
Claudio Zannoni. 2000. Advances in the Computer Simulatons of Liquid Crystals. Advances in the Computer Simulatons of Liquid Crystals
17
50
.
Sarah L. Price. 2000. Reviews in Computational Chemistry. Reviews in Computational Chemistry
225
289
.
Amalendu Chandra & Toshiko Ichiye. (1999) Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations. The Journal of Chemical Physics 111:6, pages 2701-2709.
Crossref
Crossref
Martin Lı́sal & Karel Aim. (1999) Vapor–liquid equilibrium, fluid state, and zero-pressure solid properties of chlorine from anisotropic interaction potential by molecular dynamics. Fluid Phase Equilibria 161:2, pages 241-256.
Crossref
Crossref
Enrique M. Cabaleiro-Lago & Miguel A. Rı́os. (1999)
Development of an intermolecular potential function for interactions in formamide clusters based on
ab initio
calculations
. The Journal of Chemical Physics 110:14, pages 6782-6791.
Crossref
Crossref
Alexandre Faure, Claire Rist & Pierre Valiron. (1999) Ab initio determination of the CN–NH3 capture potential energy surface. Chemical Physics 241:1, pages 29-42.
Crossref
Crossref
F.M. Floris & A. Tani. 1999. Molecular Dynamics - From Classical to Quantum Methods. Molecular Dynamics - From Classical to Quantum Methods
363
429
.
Jose M. Hermida-Ramón & Miguel A. Ríos. (1998) A New Intermolecular Polarizable Potential for a Formaldehyde Dimer. Application to Liquid Simulations. The Journal of Physical Chemistry A 102:52, pages 10818-10827.
Crossref
Crossref
Enrique M. Cabaleiro-Lago & Miguel A. Ríos. (1998) A Potential Function for Describing Intermolecular Interactions in the Hydroxylamine Dimer. The Journal of Physical Chemistry A 102:50, pages 10358-10365.
Crossref
Crossref
J. Faeder, N. Delaney, P.E. Maslen & R. Parson. (1998) Modeling structure and dynamics of solvated molecular ions: Photodissociation and recombination in I2−(CO2). Chemical Physics 239:1-3, pages 525-547.
Crossref
Crossref
Enrique M. Cabaleiro-Lago & Miguel A. Rı́os. (1998) Potential functions for describing intermolecular interactions in cyanoacetylene clusters. The Journal of Chemical Physics 109:19, pages 8398-8406.
Crossref
Crossref
W. A. Herrebout & B. J. van der Veken. (1998) Behavior of Boron Trifluoride in Cryosolutions: A Combined ab Initio, Monte Carlo, and FTIR Investigation. Journal of the American Chemical Society 120:38, pages 9921-9929.
Crossref
Crossref
M.P Neal & A.J Parker. (1998) Computer simulations using a longitudinal quadrupolar Gay–Berne model: effect of the quadrupole magnitude on the formation of the smectic phase. Chemical Physics Letters 294:4-5, pages 277-284.
Crossref
Crossref
Jonathan D. Hirst. (1998) Improving protein circular dichroism calculations in the far-ultraviolet through reparametrizing the amide chromophore. The Journal of Chemical Physics 109:2, pages 782-788.
Crossref
Crossref
Matthew P. HodgesAnthony J. StoneEnrique Cabaleiro Lago. (1998) Analytical Potentials for HF Dimer and Larger HF Clusters from ab Initio Calculations. The Journal of Physical Chemistry A 102:14, pages 2455-2465.
Crossref
Crossref
P.L.A. Popelier. (1998) A method to integrate an atom in a molecule without explicit representation of the interatomic surface. Computer Physics Communications 108:2-3, pages 180-190.
Crossref
Crossref
Udo Buck, Jörg-Gerald Siebers & Richard J. Wheatley. (1998) Structure and vibrational spectra of methanol clusters from a new potential model. The Journal of Chemical Physics 108:1, pages 20-32.
Crossref
Crossref
T. A. Beu, U. Buck, J. G. Siebers & R. J. Wheatley. (1997) A new intermolecular potential for hydrazine clusters: Structures and spectra. The Journal of Chemical Physics 106:17, pages 6795-6805.
Crossref
Crossref
J. Faeder, N. Delaney, P.E. Maslen & R. Parson. (1997) Charge flow and solvent dynamics in the photodissosiation of cluster ions: a nonadiabatic molecular dynamics study of I2−·Arn. Chemical Physics Letters 270:1-2, pages 196-205.
Crossref
Crossref
Christof Hättig. (1997) On the calculation of derivatives for Coulomb-type interaction energies and general anisotropic pair potentials. Chemical Physics Letters 268:5-6, pages 521-530.
Crossref
Crossref
Jayashree Saha. (1997) Pair potential for planar disc-like molecules. Physics Letters A 228:1-2, pages 91-96.
Crossref
Crossref
S.L. Price. 1997. Computer Modeling in Inorganic Crystallography. Computer Modeling in Inorganic Crystallography
269
293
.
Christof Hättig. (1996) Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies. Chemical Physics Letters 260:3-4, pages 341-351.
Crossref
Crossref
C. Girardet, P. N. M. Hoang & S. Picaud. (1996) Dynamical model for the interpretation of the geometry of the (4×2) CO layer adsorbed on MgO (001). Physical Review B 53:24, pages 16615-16620.
Crossref
Crossref
David S. Coombes, Sarah L. Price, David J. Willock & Maurice Leslie. (1996) Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study. The Journal of Physical Chemistry 100:18, pages 7352-7360.
Crossref
Crossref
Susan E. Forest & Robert L. Kuczkowski. (1996) The Structures of Cyclopropane−Amine van der Waals Complexes. Journal of the American Chemical Society 118:1, pages 217-224.
Crossref
Crossref
K. Strasburger. (1995) A general program to calculate moments of the electron density distribution and multipolar interactions. Computers & Chemistry 19:3, pages 259-261.
Crossref
Crossref
Uwe Koch & Ernst Egert. (2004) An improved description of the molecular charge density in force fields with atomic multipole moments. Journal of Computational Chemistry 16:8, pages 937-944.
Crossref
Crossref
S. Picaud, S. Briquez, A. Lakhlifi & C. Girardet. (1995) Interpretation of the polarization infrared spectrum of CO2 monolayers adsorbed on ionic substrates. The Journal of Chemical Physics 102:18, pages 7229-7237.
Crossref
Crossref
D. J. Willock, S. L. Price, M. Leslie & C. R. A. Catlow. (2004) The relaxation of molecular crystal structures using a distributed multipole electrostatic model. Journal of Computational Chemistry 16:5, pages 628-647.
Crossref
Crossref
Huan‐Cheng Chang, David J. Dai & George E. Ewing. (2013) Vibrational Spectroscopy As a Probe of Surface Heterogeneity: CO on NaCl(100). Journal of the Chinese Chemical Society 42:2, pages 317-324.
Crossref
Crossref
Jean-Christophe Soetens & Claude Millot. (1995) Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water. Chemical Physics Letters 235:1-2, pages 22-30.
Crossref
Crossref
Itai Panas. (2004)
Practical expressions for the two‐center multipole expansion of
r
. International Journal of Quantum Chemistry 53:3, pages 255-263.
Crossref
Crossref
P.-O. Åstrand, P. Linse & G. Karlström. (1995) Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities. Chemical Physics 191:1-3, pages 195-202.
Crossref
Crossref
Eleonora M. van der Wenden, Sarah L. Price, Robert P. Apaya, Adriaan P. IJzerman & Willem Soudijn. (1995) Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry. Journal of Computer-Aided Molecular Design 9:1, pages 44-54.
Crossref
Crossref
Udo Buck, Ingo Ettischer & Stefan Schulz. (1995) Energy Transfer in Acetylene Dimer-Helium Collisions. Zeitschrift für Physikalische Chemie 188:1-2, pages 91-110.
Crossref
Crossref
A. J. Stone & C.‐S. Tong. (2004) Anisotropy of atom–atom repulsions. Journal of Computational Chemistry 15:12, pages 1377-1392.
Crossref
Crossref
Richard J. Wheatley & John B. O. Mitchell. (2004) Gaussian multipoles in practice: Electrostatic energies for intermolecular potentials. Journal of Computational Chemistry 15:11, pages 1187-1198.
Crossref
Crossref
Elizabeth J. MacLean, Kenneth D.M. Harris & Sarah L. Price. (1994) Structural and dynamic properties of hydrogen bonding in a tetrahedral arrangement of methanol molecules. A theoretical investigation. Chemical Physics Letters 225:1-3, pages 273-279.
Crossref
Crossref
David J. Dai & George E. Ewing. (1994) Vibrational overtone spectroscopy and coupling effects in monolayer CO on NaCl(100). Surface Science 312:1-2, pages 239-249.
Crossref
Crossref
C. G. Mohan & P. C. Mishra. (1994) Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine. Proceedings / Indian Academy of Sciences 106:2, pages 277-282.
Crossref
Crossref
G. Ruocco & M. Sampoli. 1994. Hydrogen Bond Networks. Hydrogen Bond Networks
73
76
.
Jonathan M. Goodman. 1994. Molecular Modelling and Drug Design. Molecular Modelling and Drug Design
53
88
.
David J. Dai & George E. Ewing. (1993) Excitons and infrared spectroscopy of adlayers on ionic surfaces. Journal of Electron Spectroscopy and Related Phenomena 64-65, pages 101-107.
Crossref
Crossref
Anil Kumar & P.C. Mishra. (1993) Structure-activity relationships for some anti-viral acyclic nucleosides using electric field mapping. Journal of Molecular Structure: THEOCHEM 288:1-2, pages 151-157.
Crossref
Crossref
Richard J. Wheatley. (1993) A new distributed multipole procedure for linear molecules. Chemical Physics Letters 208:3-4, pages 159-166.
Crossref
Crossref
Anil Kumar & P.C. Mishra. (1992) Structure-activity relationships for some anti-HIV drugs using electric field mapping. Journal of Molecular Structure: THEOCHEM 277, pages 299-312.
Crossref
Crossref
K. Hinsen & B. U. Felderhof. (1992) Reduced description of electric multipole potential in Cartesian coordinates. Journal of Mathematical Physics 33:11, pages 3731-3735.
Crossref
Crossref
Anil Kumar, A. K. Bhattacharjee & P. C. Mishra. (2004) Electric‐field mapping of some substituted 3‐pyridinecarboxylic acid cardiotonics and the possible structure–activity relationships. International Journal of Quantum Chemistry 43:4, pages 579-589.
Crossref
Crossref
Leon F. Phillips. (1992) Rate constants of reactions with no activation energy. Progress in Energy and Combustion Science 18:1, pages 75-90.
Crossref
Crossref
Walter Thiel & Alexander A. Voityuk. (1992) Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results. Theoretica Chimica Acta 81:6, pages 391-404.
Crossref
Crossref
Anil Kumar, A.K. Bhattacharjee & P.C. Mishra. (1991) Electric field mapping of bipyridine cardiotonics: amrinone and milrinone. Journal of Molecular Structure: THEOCHEM 251, pages 359-366.
Crossref
Crossref
S. L. Price, C. H. Faerman & C. W. Murray. (2004) Toward accurate transferable electrostatic models for polypeptides: A distributed multipole study of blocked amino acid residue charge distributions. Journal of Computational Chemistry 12:10, pages 1187-1197.
Crossref
Crossref
Keith E. Gubbins. 1991. Perspectives in Chemical Engineering - Research and Education. Perspectives in Chemical Engineering - Research and Education
125
154
.
O. Tapia. (1991) On the theory of solvent-effect representation. Journal of Molecular Structure: THEOCHEM 226:1-2, pages 59-72.
Crossref
Crossref
S. L. Price. 1991. Computer Simulation in Materials Science. Computer Simulation in Materials Science
183
208
.
A. J. Stone. 1991. Hydrogen-Bonded Liquids. Hydrogen-Bonded Liquids
25
47
.
Anil Kumar & P. C. Mishra. (2004) Electrostatic potential mapping of polycyclic aromatic hydrocarbon diol epoxides using a dipole. International Journal of Quantum Chemistry 38:1, pages 11-23.
Crossref
Crossref
P.W. Fowler. (1990) Dispersion dipoles, quadrupoles and electric-field gradients. Chemical Physics 143:3, pages 447-457.
Crossref
Crossref
Jeremy Baum, Leonor Cruzeiro-Hansson & John Finney. (1990) Electron-Benzene and Benzene-Benzene Potentials for Simulation of an Excess Electron in Liquid Benzene. Physica Scripta T33, pages 71-76.
Crossref
Crossref
Sarah L. Price. 1989. Computer Modelling of Fluids Polymers and Solids. Computer Modelling of Fluids Polymers and Solids
29
54
.
A. J. Stone. 1990. Dynamics of Polyatomic Van der Waals Complexes. Dynamics of Polyatomic Van der Waals Complexes
329
341
.
S. L. Price, R. J. Harrison & M. F. Guest. (2004)
An
ab initio
distributed multipole study of the electrostatic potential around an undecapeptide cyclosporin derivative and a comparison with point charge electrostatic models
. Journal of Computational Chemistry 10:4, pages 552-567.
Crossref
Crossref
Nigel G. J. Richards & Sarah L. Price. (2009) The representation of molecular electrostatics using interactive graphics. International Journal of Quantum Chemistry 36:S16, pages 73-85.
Crossref
Crossref
Antl Kumar & P C Mishra. (1989) Electrostatic potential mapping of nucleic acid constituents: I. Guanine, cytosine and the G-C base pair. Proceedings / Indian Academy of Sciences 101:1.
Crossref
Crossref
J.B.O. Mitchell & S.L. Price. (1989) On the electrostatic directionality of NH…OC hydrogen bonding. Chemical Physics Letters 154:3, pages 267-272.
Crossref
Crossref
J. M. Caillol, J. J. Weis & G. N. Patey. (1988) Molecular theory of orientationally ordered liquids: Exact formal expressions and the application of integral-equation methods with results for ferrofluids. Physical Review A 38:9, pages 4772-4788.
Crossref
Crossref
Clifford E. Dykstra. (2004) Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters. Journal of Computational Chemistry 9:5, pages 476-487.
Crossref
Crossref
P. G. Kusalik & G. N. Patey. (1988) On the molecular theory of aqueous electrolyte solutions. I. The solution of the RHNC approximation for models at finite concentration. The Journal of Chemical Physics 88:12, pages 7715-7738.
Crossref
Crossref
Martin Dove. 1988. Physical Properties and Thermodynamic Behaviour of Minerals. Physical Properties and Thermodynamic Behaviour of Minerals
501
590
.
Piotr Piecuch. 1988. Molecules in Physics, Chemistry, and Biology. Molecules in Physics, Chemistry, and Biology
417
505
.
Anil Kumar & P C Mishra. (1987) Molecular electrostatic potential mapping using a dipole. Journal of Chemical Sciences 99:1-2, pages 113-118.
Crossref
Crossref
P. C. Mishra & R. D. Tewari. (2004) Fixed closest distance of approach dipole potential mapping: An effective alternative to the monopole isopotential approach. International Journal of Quantum Chemistry 32:2, pages 181-191.
Crossref
Crossref
S. L. Price & A. J. Stone. (1987) The electrostatic interactions in van der Waals complexes involving aromatic molecules. The Journal of Chemical Physics 86:5, pages 2859-2868.
Crossref
Crossref
J. H. Van Lenthe, J. G. C. M. Duijneveldt‐Van Devan Rijdt & F. B. Van Duijneveldt. 1987. Advances in Chemical Physics. Advances in Chemical Physics
521
566
.
S.L. Price. (1985) A distributed multipole analysis of the charge densities of some aromatic hydrocarbons. Chemical Physics Letters 114:4, pages 359-364.
Crossref
Crossref
R.D. Amos. (1985) SCF dipole moment derivatives, harmonic frequencies and infrared intensities for C2H2 and C2H4. Chemical Physics Letters 114:1, pages 10-14.
Crossref
Crossref
A.J. Stone & R.J.A. Tough. (1984) Spherical tensor theory of long-range intermolecular forces. Chemical Physics Letters 110:2, pages 123-129.
Crossref
Crossref