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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 56, 1985 - Issue 5
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Original Articles

Distributed multipole analysis

Methods and applications

&
Pages 1047-1064 | Received 23 May 1985, Accepted 05 Jul 1985, Published online: 23 Aug 2006

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Kimberly Bowal, Jacob W. Martin, Alston J. Misquitta & Markus Kraft. (2019) Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics. Combustion Science and Technology 191:5-6, pages 747-765.
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Graeme M. Day. (2011) Current approaches to predicting molecular organic crystal structures. Crystallography Reviews 17:1, pages 3-52.
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Nuria Plattner, Tobias Bandi, J.D. Doll, David L. Freeman & Markus Meuwly. (2008) MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates. Molecular Physics 106:12-13, pages 1675-1684.
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T.R. Walsh. (2008) Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite. Molecular Physics 106:12-13, pages 1613-1619.
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Richard J. Wheatley & Timothy C. Lillestolen. (2008) Local polarizabilities and dispersion energy coefficients. Molecular Physics 106:12-13, pages 1545-1556.
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Majeed S. Shaik, Michael Devereux & Paul L.A. Popelier. (2008) The importance of multipole moments when describing water and hydrated amino acid cluster geometry. Molecular Physics 106:12-13, pages 1495-1510.
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P. A. Hunt. (2006) The simulation of imidazolium-based ionic liquids† . Molecular Simulation 32:1, pages 1-10.
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I. NOBELI, S.L. PRICE & R.J. WHEATLEY. (1998) Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds. Molecular Physics 95:3, pages 525-537.
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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.
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Stephanie Camus, KennethD. M. Harris & SarahL. Price. (1996) A Computational Investigation of the Dynamics of Urea Molecules in Solids. Molecular Simulation 18:5, pages 303-323.
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P.L.A. Popelier. (1996) Integration of atoms in molecules: a critical examination. Molecular Physics 87:5, pages 1169-1187.
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DavidS. Coombes. (1996) Deriving intermolecular potentials for predicting the crystal structures of polar molecules. Philosophical Magazine B 73:1, pages 117-125.
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RichardJ. Wheatley. (1995) First-order Coulomb interaction energies for atoms and diatomic molecules. Molecular Physics 86:3, pages 443-465.
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C. Ruth Le Sueur & AnthonyJ. Stone. (1993) Practical schemes for distributed polarizabilities. Molecular Physics 78:5, pages 1267-1291.
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SeanA.C. McDowell, C. Ruth Le Sueur, A. David Buckingham & AnthonyJ. Stone. (1992) Using monomer properties to obtain integrated intensities for vibrational transitions of van der Waals complexes. Molecular Physics 77:5, pages 823-835.
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Claude Millot & AnthonyJ. Stone. (1992) Towards an accurate intermolecular potential for water. Molecular Physics 77:3, pages 439-462.
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H. Stassen, Th. Dorfmüller & J. Samios. (1992) Molecular dynamics investigations of the electrostatic interactions in liquid carbonyl sulphide. Molecular Physics 77:2, pages 339-350.
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JosephD. Augspurger & CliffordE. Dykstra. (1992) Magnetic and electrical properties of benzene. Molecular Physics 76:1, pages 229-237.
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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.
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F.L. Hirshfeld. (1991) Electron Density Distributions in Molecules. Crystallography Reviews 2:4, pages 169-200.
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RichardJ. Wheatley & SarahL. Price. (1990) An overlap model for estimating the anisotropy of repulsion. Molecular Physics 69:3, pages 507-533.
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NicholasC. Handy. (1988) Quantum chemistry in the University of Cambridge. International Reviews in Physical Chemistry 7:4, pages 351-370.
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S.-B. Zhu, J. Lee & G.W. Robinson. (1988) Molecular dynamics simulation of liquid carbon disulphide with a harmonic intramolecular potential. Molecular Physics 65:1, pages 65-75.
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S. Yashonath, S.L. Price & I.R. McDonald. (1988) A six-site anisotropic atom-atom potential model for the condensed phases of benzene. Molecular Physics 64:3, pages 361-376.
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SarahL. Price. (1988) Is the Isotropic Atom—Atom Model Potential Adequate?. Molecular Simulation 1:3, pages 135-156.
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S.L. Price. (1987) The structure of the homonuclear diatomic solids revisited. Molecular Physics 62:1, pages 45-63.
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J.N. Murrell, N.M.R. Hassani & B. Hudson. (1987) Long-range electrostatic contributions to the many-body expansion of molecular potentials. Molecular Physics 60:6, pages 1343-1355.
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A.D. Buckingham, P.W. Fowler & A.J. Stone. (1986) Electrostatic predictions of shapes and properties of Van der Waals molecules. International Reviews in Physical Chemistry 5:2-3, pages 107-114.
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Joseph C. A. Prentice, Jolyon Aarons, James C. Womack, Alice E. A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.-M. Dubois, Kevin K. B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O’Regan, Maximillian J. S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, Arash A. Mostofi, Mike C. Payne & Chris-Kriton Skylaris. (2020) The ONETEP linear-scaling density functional theory program . The Journal of Chemical Physics 152:17.
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Abeer F. Shunnar, Bhausaheb Dhokale, Durga Prasad Karothu, David H. Bowskill, Isaac J. Sugden, Hector H. Hernandez, Panče Naumov & Sharmarke Mohamed. (2020) Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach. Chemistry – A European Journal 26:21, pages 4752-4765.
Crossref
Anh L. Tran & Emilie B. Guidez. (2020) Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method. ACS Omega 5:13, pages 7446-7455.
Crossref
Christian J. Burnham & Niall J. English. (2019) A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums. International Journal of Molecular Sciences 21:1, pages 277.
Crossref
Léa El Khoury, Krystel El Hage, Jean-Philip Piquemal, Serge Fermandjian, Richard G. Maroun, Nohad Gresh & Zeina Hobaika. (2019) Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities. PeerJ Physical Chemistry 1, pages e6.
Crossref
Rafael Lopez, Frank Martinez, Ignacio Ema, Jose Manuel Garcia de la Vega & Guillermo Ramirez. (2019) Efficient Evaluation of Molecular Electrostatic Potential in Large Systems. Computation 7:4, pages 64.
Crossref
Sumii, Sasaki, Tsuzuki & Shibata. (2019) Studies of Halogen Bonding Induced by Pentafluorosulfanyl Aryl Iodides: A Potential Group of Halogen Bond Donors in a Rational Drug Design. Molecules 24:19, pages 3610.
Crossref
Roberta Siqueira Soldaini de Oliveira & Itamar BorgesJrJr. (2019) Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives. Journal of Molecular Modeling 25:10.
Crossref
E. Martínez, R. Perriot, E. M. Kober, P. Bowlan, M. Powell, S. McGrane & M. J. Cawkwell. (2019) Parallel replica dynamics simulations of reactions in shock compressed liquid benzene. The Journal of Chemical Physics 150:24.
Crossref
F. S. Cipcigan, J. Crain, V. P. Sokhan & G. J. Martyna. (2019) Electronic coarse graining: Predictive atomistic modeling of condensed matter. Reviews of Modern Physics 91:2.
Crossref
Aurora J. Cruz-Cabeza, Roger J. Davey, Iain D. H. Oswald, Martin R. Ward & Isaac J. Sugden. (2019) Polymorphism in p -aminobenzoic acid . CrystEngComm 21:13, pages 2034-2042.
Crossref
Florian Thaunay, Florent Calvo, Edith Nicol, Gilles Ohanessian & Carine Clavaguéra. (2019) Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence‐Bond Modeling. ChemPhysChem 20:6, pages 803-814.
Crossref
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon & Chris-Kriton Skylaris. (2019) Mutually polarizable QM/MM model with in situ optimized localized basis functions . The Journal of Chemical Physics 150:7.
Crossref
Sarah L. Price & Louise S. Price. 2018. Polymorphism in the Pharmaceutical Industry. Polymorphism in the Pharmaceutical Industry 133 157 .
Kaushik D. Nanda & Anna I. Krylov. (2018) The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach. The Journal of Chemical Physics 149:16.
Crossref
Christina A. Gatsiou, Claire S. Adjiman & Constantinos C. Pantelides. (2018) Repulsion–dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl. Faraday Discussions 211, pages 297-323.
Crossref
Sharmarke Mohamed, Ahmad A. Alwan, Tomislav Friščić, Andrew J. Morris & Mihails Arhangelskis. (2018) Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes. Faraday Discussions 211, pages 401-424.
Crossref
David P. McMahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T. A. Jones, Andrew I. Cooper & Graeme M. Day. (2018) Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage. Faraday Discussions 211, pages 383-399.
Crossref
Sharmarke Mohamed & Liang Li. (2018) From serendipity to supramolecular design: assessing the utility of computed crystal form landscapes in inferring the risks of crystal hydration in carboxylic acids. CrystEngComm 20:39, pages 6026-6039.
Crossref
Luke Schoeberle, Emilie B. Guidez & Mark S. Gordon. (2018) Benchmarking of the R –7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set . The Journal of Physical Chemistry A 122:29, pages 6100-6108.
Crossref
Tao Xu, Wenliang Wang & Shiwei Yin. (2018) Electrostatic Polarization Energies of Charge Carriers in Organic Molecular Crystals: A Comparative Study with Explicit State-Specific Atomic Polarizability Based AMOEBA Force Field and Implicit Solvent Method. Journal of Chemical Theory and Computation 14:7, pages 3728-3739.
Crossref
I. BorgesJrJr, Alexander M. Silva & Lucas Modesto-Costa. (2018) Microwave effects on NiMoS and CoMoS single-sheet catalysts. Journal of Molecular Modeling 24:6.
Crossref
Xiaojing Wu, Carine Clavaguera, Louis Lagardère, Jean-Philip Piquemal & Aurélien de la Lande. (2018) AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. Journal of Chemical Theory and Computation 14:5, pages 2705-2720.
Crossref
Takeshi Ishikawa. (2017) Ab initio quantum chemical calculation of electron density, electrostatic potential, and electric field of biomolecule based on fragment molecular orbital method. International Journal of Quantum Chemistry 118:8.
Crossref
Mehedi H. Khan, Danuta Leszczynska, D. Majumdar, Szczepan Roszak & Jerzy Leszczynski. (2018) Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies. ACS Omega 3:3, pages 2773-2785.
Crossref
Takuma Nozawa, Kenji Yasuoka & Kazuaki Z. Takahashi. (2018) Critical test of isotropic periodic sum techniques with group-based cut-off schemes. Scientific Reports 8:1.
Crossref
Peng Xu, Emilie B. Guidez, Colleen Bertoni & Mark S. Gordon. (2018) Perspective: Ab initio force field methods derived from quantum mechanics . The Journal of Chemical Physics 148:9.
Crossref
Satoru Mori, Jiandong Wang, Etsuko Tokunaga, Motoo Shiro, Takashi Matsumoto, Seiji Tsuzuki & Norio Shibata. (2017) Trifluoroethoxy‐Coated Subphthalocyanines Attract Small Arenes in Their π‐Concave Cavity. ChemPlusChem 83:3, pages 95-98.
Crossref
Florian Thaunay, Chandramohan Jana, Carine Clavaguéra & Gilles Ohanessian. (2018) Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops. The Journal of Physical Chemistry A 122:3, pages 832-842.
Crossref
Shiro Seki, Kikuko Hayamizu, Seiji Tsuzuki, Keitaro Takahashi, Yuki Ishino, Masaki Kato, Erika Nozaki, Hikari Watanabe & Yasuhiro Umebayashi. (2018) Density, Viscosity, Ionic Conductivity, and Self-Diffusion Coefficient of Organic Liquid Electrolytes: Part I. Propylene Carbonate + Li, Na, Mg and Ca Cation Salts. Journal of The Electrochemical Society 165:3, pages A542-A546.
Crossref
Carl. R PoelkingCarl R. Poelking. 2018. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors 41 65 .
Mohamed Amaouch, Dumitru‐Claudiu Sergentu, David Steinmetz, Rémi Maurice, Nicolas Galland & Julien Pilmé. (2017) The bonding picture in hypervalent XF 3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology . Journal of Computational Chemistry 38:32, pages 2753-2762.
Crossref
Joshua D. Hartman, Ashwin Balaji & Gregory J. O. Beran. (2017) Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals. Journal of Chemical Theory and Computation 13:12, pages 6043-6051.
Crossref
Peter Reinholdt, Jacob Kongsted & Jógvan Magnus Haugaard Olsen. (2017) Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling. The Journal of Physical Chemistry Letters 8:23, pages 5949-5958.
Crossref
Tomotaka Oroguchi & Masayoshi Nakasako. (2017) Influences of lone-pair electrons on directionality of hydrogen bonds formed by hydrophilic amino acid side chains in molecular dynamics simulation. Scientific Reports 7:1.
Crossref
Mateusz Snamina, Grzegorz Mazur & Piotr Petelenz. (2017) Partial atomic multipoles for internally consistent microelectrostatic calculations. Journal of Computational Chemistry 38:28, pages 2420-2429.
Crossref
O. Loboda & C. Millot. (2017) Geometry-dependent atomic multipole models for the water molecule. The Journal of Chemical Physics 147:16.
Crossref
Zhifeng Jing, Rui Qi, Chengwen Liu & Pengyu Ren. (2017) Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field. The Journal of Chemical Physics 147:16.
Crossref
Shinya Iwata. (2017) Interaction between 1-phenylethanone, 2-phenyl-2-propanol, and isopropenylbenzene with water molecules: A computational study. Computational and Theoretical Chemistry 1117, pages 188-195.
Crossref
Ying Li, Hui Li, Frank C. PickardIVIV, Badri Narayanan, Fatih G. Sen, Maria K. Y. Chan, Subramanian K. R. S. Sankaranarayanan, Bernard R. Brooks & Benoît Roux. (2017) Machine Learning Force Field Parameters from Ab Initio Data. Journal of Chemical Theory and Computation 13:9, pages 4492-4503.
Crossref
Sławomir A. Bojarowski, Prashant Kumar & Paulina M. Dominiak. (2017) Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73:4, pages 598-609.
Crossref
Tiffany R. Walsh. (2017) Pathways to Structure–Property Relationships of Peptide–Materials Interfaces: Challenges in Predicting Molecular Structures. Accounts of Chemical Research 50:7, pages 1617-1624.
Crossref
Alan Gregorovič. (2017) 14N NQR lineshape in nanocrystals: An ab initio investigation of urea . The Journal of Chemical Physics 146:19.
Crossref
Catharine Esterhuysen, Andreas Heßelmann & Timothy Clark. (2017) Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner. ChemPhysChem 18:7, pages 772-784.
Crossref
Dominique Nocito & Gregory J. O. Beran. (2017) Averaged Condensed Phase Model for Simulating Molecules in Complex Environments. Journal of Chemical Theory and Computation 13:3, pages 1117-1129.
Crossref
Hiromi Minemawari, Mutsuo Tanaka, Seiji Tsuzuki, Satoru Inoue, Toshikazu Yamada, Reiji Kumai, Yukihiro Shimoi & Tatsuo Hasegawa. (2017) Enhanced Layered-Herringbone Packing due to Long Alkyl Chain Substitution in Solution-Processable Organic Semiconductors. Chemistry of Materials 29:3, pages 1245-1254.
Crossref
Debashree Ghosh. (2016) Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase. The Journal of Physical Chemistry A 121:4, pages 741-752.
Crossref
Seiji Tsuzuki, Tadafumi Uchimaru & Taizo Ono. (2017) Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinone. Physical Chemistry Chemical Physics 19:34, pages 23260-23267.
Crossref
Seiji Tsuzuki, Toshihiko Mandai, Soma Suzuki, Wataru Shinoda, Takenobu Nakamura, Tetsuya Morishita, Kazuhide Ueno, Shiro Seki, Yasuhiro Umebayashi, Kaoru Dokko & Masayoshi Watanabe. (2017) Effect of the cation on the stability of cation–glyme complexes and their interactions with the [TFSA] − anion . Physical Chemistry Chemical Physics 19:28, pages 18262-18272.
Crossref
Ganna Gryn’ova, Adrien Nicolaï, Antonio Prlj, Pauline Ollitrault, Denis Andrienko & Clemence Corminboeuf. (2017) Charge transport in highly ordered organic nanofibrils: lessons from modelling. Journal of Materials Chemistry C 5:2, pages 350-361.
Crossref
Joshua A. Rackers, Qiantao Wang, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren & Jay W. Ponder. (2017) An optimized charge penetration model for use with the AMOEBA force field. Physical Chemistry Chemical Physics 19:1, pages 276-291.
Crossref
Anthony J. Stone. 2017. Non-Covalent Interactions in Quantum Chemistry and Physics. Non-Covalent Interactions in Quantum Chemistry and Physics 3 26 .
R.A. Latour. 2017. Comprehensive Biomaterials II. Comprehensive Biomaterials II 268 294 .
P. Tosco & M. Mackey. 2017. Comprehensive Medicinal Chemistry III. Comprehensive Medicinal Chemistry III 253 296 .
Alston J. Misquitta. 2017. Handbook of Computational Chemistry. Handbook of Computational Chemistry 295 335 .
Lei Sun & Wei‐Qiao Deng. (2016) Recent developments of first‐principles force fields. WIREs Computational Molecular Science 7:1.
Crossref
Seiji Tsuzuki, Hideo Orita & Naoki Sato. (2016) Intermolecular interactions of oligothienoacenes: Do S⋯S interactions positively contribute to crystal structures of sulfur-containing aromatic molecules?. The Journal of Chemical Physics 145:17.
Crossref
Jacek Dziedzic, Yuezhi Mao, Yihan Shao, Jay Ponder, Teresa Head-Gordon, Martin Head-Gordon & Chris-Kriton Skylaris. (2016) TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. The Journal of Chemical Physics 145:12.
Crossref
Alston J. Misquitta & Anthony J. Stone. (2016) Ab Initio Atom–Atom Potentials Using C am CASP: Theory and Application to Many-Body Models for the Pyridine Dimer . Journal of Chemical Theory and Computation 12:9, pages 4184-4208.
Crossref
Seiji Tsuzuki, Tadafumi Uchimaru, Akihiro Wakisaka & Taizo Ono. (2016) Magnitude and Directionality of Halogen Bond of Benzene with C 6 F 5 X, C 6 H 5 X, and CF 3 X (X = I, Br, Cl, and F) . The Journal of Physical Chemistry A 120:35, pages 7020-7029.
Crossref
Sławomir A. Bojarowski, Prashant Kumar & Paulina M. Dominiak. (2016) A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation. ChemPhysChem 17:16, pages 2455-2460.
Crossref
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh, Louis Vanduyfhuys, Veronique Van Speybroeck, Michel Waroquier & Paul W. Ayers. (2016) Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. Journal of Chemical Theory and Computation 12:8, pages 3894-3912.
Crossref
Richard T. BradshawJonathan W. Essex. (2016) Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field. Journal of Chemical Theory and Computation 12:8, pages 3871-3883.
Crossref
Sharmarke Mohamed, Durga Prasad Karothu & Panče Naumov. (2016) Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72:4, pages 551-561.
Crossref
C. M. Zicovich-Wilson, M. Hô, A. M. Navarrete-López & S. Casassa. (2016) Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations. Theoretical Chemistry Accounts 135:8.
Crossref
Morten S. Nørby, Jógvan Magnus Haugaard Olsen, Jacob Kongsted & Hans Jørgen Aagard Jensen. (2016) Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. Journal of Computational Chemistry 37:20, pages 1887-1896.
Crossref
Marco Molinari, Andrey V. Brukhno, Stephen C. Parker & Dino Spagnoli. 2016. Molecular Modeling of Geochemical Reactions. Molecular Modeling of Geochemical Reactions 33 75 .
Hao Wang & Weitao Yang. (2016) Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory. The Journal of Chemical Physics 144:22.
Crossref
Tomislav Stolar, Stipe Lukin, Josip Požar, Mirta Rubčić, Graeme M. Day, Ivana Biljan, Dubravka Šišak Jung, Gordan Horvat, Krunoslav Užarević, Ernest Meštrović & Ivan Halasz. (2016) Solid-State Chemistry and Polymorphism of the Nucleobase Adenine. Crystal Growth & Design 16:6, pages 3262-3270.
Crossref
Jesse G. McDanielJ.R. Schmidt. (2016) Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry 67:1, pages 467-488.
Crossref
Yi An, Analise C. Doney, Rodrigo B. Andrade & Steven E. Wheeler. (2016) Stacking Interactions between 9-Methyladenine and Heterocycles Commonly Found in Pharmaceuticals. Journal of Chemical Information and Modeling 56:5, pages 906-914.
Crossref
Anders Öhrn, Jose M. Hermida-Ramon & Gunnar Karlström. (2016) Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model. Journal of Chemical Theory and Computation 12:5, pages 2298-2311.
Crossref
Arne Scherrer, Christian Dreßler, Paul Ahlert & Daniel Sebastiani. (2016) Generalization of the electronic susceptibility for arbitrary molecular geometries. The Journal of Chemical Physics 144:14.
Crossref
Guohui Li & Hujun Shen. 2016. Many-Body Effects and Electrostatics in Biomolecules. Many-Body Effects and Electrostatics in Biomolecules 465 493 .

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