Rules for Minimal Atomic Multipole Expansion of Molecular Fields

E.V. Tsiper and K. Burke

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854

Rybakov, A.A., Bryukhanov, I.A. and Larin, A.V.,

Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry.
Russian Journal of Physical Chemistry A, 93(10), pp.1880-1895, 2019.

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Применение распределенных мультипольных моментов для решения задач вычислительной химии.
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Searching the force field electrostatic multipole parameter space.
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InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF).
Computer Physics Communications, 200, pp.190-198, 2016.

Ivanov, M.V.,

Novel numerical models of electrostatic interactions and their application to S-nitrosothiol simulations
Doctoral dissertation, Marquette University, 2016.

Ivanov, M.V., Talipov, M.R. and Timerghazin, Q.K.,

Genetic algorithm optimization of point charges in force field development: challenges and insights.
The Journal of Physical Chemistry A, 119(8), pp.1422-1434, 2015.

Gabrieli, A., Sant, M., Demontis, P. and Suffritti, G.B.,

Partial charges in periodic systems: improving electrostatic potential (ESP) fitting via total dipole fluctuations and multiframe approaches.
Journal of chemical theory and computation, 11(8), pp.3829-3843, 2015.

Jakobsen, S. and Jensen, F.,

Systematic improvement of potential-derived atomic multipoles and redundancy of the electrostatic parameter space.
Journal of chemical theory and computation, 10(12), pp.5493-5504, 2014.

Beck, T.L.,

The influence of water interfacial potentials on ion hydration in bulk water and near interfaces.
Chemical Physics Letters, 561, pp.1-13, 2013.

Jakobsen, S., Kristensen, K. and Jensen, F.,

Electrostatic potential of insulin: exploring the limitations of density functional theory and force field methods.
Journal of chemical theory and computation, 9(9), pp.3978-3985, 2013.

Beck, T.L.,

The influence of water interfacial potentials on ion hydration free energies and density profiles near the surface.
arXiv preprint arXiv:1209.4516, 2012.

Zhou, J.,

Molecular Dynamics Simulations of Alkane-Functionalized Polyhedral Oligomeric Silsesquioxanes (POSS).
Doctoral dissertation, University of Michigan Ann Arbor, 2009.

Shaik, M.S., Devereux 1, M. and Popelier, P.L.,

The importance of multipole moments when describing water and hydrated amino acid cluster geometry.
Molecular Physics, 106(12-13), pp.1495-1510, 2008.

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A multipole approximation of the electrostatic potential of molecules. Russian Journal of Physical Chemistry A,
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Chiş, V., Pîrnău, A., Vasilescu, M., Varga, R.A. and Oniga, O.,

X-ray, 1H NMR and DFT study on 5-para-X-benzylidene-thiazolidine derivatives with X= Br, F.
Journal of Molecular Structure: THEOCHEM, 851(1-3), pp.63-74, 2008.

Дзябченко, А.В.,

Мультипольная аппроксимация электростатического потенциала молекул.
Журнал физической химии, 82(5), pp.875-884, 2008.

Gomes, T.C.F.,

Calculo e interpretação de intensidades de bandas de transições fundamentais no infravermelho de clorofluormetanos utilizando o modelo CCFDF e cargas e dipolos atomicos ChelpG.
Thesis, Universidade Estadual de Campinas (Brasil) , 2008.

Jensen, F.,

Introduction to Computational Chemistry.
John Wiley & Sons. ISBN: 978-0-470-01186-7, 2007.

Tsiper, E.V.,

Polarization forces in water deduced from single molecule data.
Physical review letters, 94(1), p.013204, 2005.

Pashynska, V.A., Kosevich, M.V., Gömöry, A., Szilágyi, Z., Vékey, K. and Stepanian, S.G.,

On the stability of the organic dication of the bisquaternary ammonium salt decamethoxinum under liquid secondary ion mass spectrometry. Rapid Communications in Mass Spectrometry: An International
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Tokmachev, A.M. and Tchougréeff, A.L.,

Efficient multipole model and linear scaling of NDDO-based methods.
The Journal of Physical Chemistry A, 109(33), pp.7613-7620, 2005.

Chodkiewicz, M.L.,

Compact multipolar representation of the electrostatic potential for flexible molecules.
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