Molecular and Atomic Polarizabilities: Thole's Model Revisited
about
Biomolecular electrostatics and solvation: a computational perspectiveModeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithmMolecular alignment in a liquid induced by a nonresonant laser field: Molecular dynamics simulation.On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.Experimental and theoretical determination of the accurate CH/π interaction energies in benzene-alkane clusters: correlation between interaction energy and polarizability.Dipole preserving and polarization consistent charges.Laser induced alignment of state-selected CH3I.Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.Quantum mechanical force field for water with explicit electronic polarization.The polarizable point dipoles method with electrostatic damping: implementation on a model system.Predictive models of gas sorption in a metal-organic framework with open-metal sites and small pore sizes.Dynamics of H2 adsorbed in porous materials as revealed by computational analysis of inelastic neutron scattering spectra.Additive polarizabilities in ionic liquids.Impact of mesoscale order on open-circuit voltage in organic solar cells.Investigating gas sorption in an rht-metal-organic framework with 1,2,3-triazole groups.Simulating polarizable molecular ionic liquids with Drude oscillators.A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects.A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction.Polarisabilities of alkylimidazolium ionic liquids.Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.Interactions in ion pairs of protic ionic liquids: comparison with aprotic ionic liquids.High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality.Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.A theoretical and experimental investigation of the spectroscopic properties of a DNA-intercalator salphen-type Zn(II) complex.Ab initio calculations of structures and interaction energies of toluene dimers including CCSD(T) level electron correlation correction.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.Polarizability response in polar solvents: molecular-dynamics simulations of acetonitrile and chloroform.On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Pillar substitution modulates CO2 affinity in "mmo" topology networks.Mechanistic studies on percutaneous penetration enhancement by N-(4-halobenzoyl)-S,S-dimethyliminosulfuranes.The first hyperpolarizability of p-nitroaniline in 1,4-dioxane: a quantum mechanical/molecular mechanics study.Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal-organic framework.Hydrogen adsorbed in a metal organic framework-5: coupled translation-rotation eigenstates from quantum five-dimensional calculations.On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii.
P2860
Q26853115-1277BAA5-7B1D-4A58-A042-C0FB06F05B78Q29395465-F6F09256-9815-40DF-AB9E-79CF9E4D4894Q31097493-5FEF607E-0310-4CF2-95DE-06FF8D479750Q33523304-1AAE07EE-A777-4FB6-91B6-21772076B071Q33897774-721F4E07-3F19-49CF-804C-40D2742CCD55Q35151028-9357091D-DA0E-4D3B-A2C1-185A58CC723CQ35757905-DA9689A2-B566-453A-83CA-3870C78CE0BFQ37017544-D5FC8CDC-9580-489F-8BA5-5374AD127F04Q37106162-EDCBFFFD-DB18-4DC1-8965-0A15D6420218Q37824147-C7870A1B-DCC5-4A8D-A55D-67A1CDCF006AQ38689537-2EBEF6D9-72A6-48A9-ADB2-AD3176BD7AA1Q38830063-F81A6CE9-E54A-450B-82A1-4A06BF4A4619Q40204178-96A983D6-98C5-48BB-8C7B-34D12577866BQ41659128-EE11CAEF-C343-4480-BA34-76741469735BQ42698992-662B431F-7A35-4D80-9963-DFF88956EE2BQ42850111-F9FB2FB7-6A67-4225-826B-868D42EE803AQ43180604-0705B1BC-F04F-4648-B028-7B4EC4E1A7DDQ43421497-168C71B2-ADE2-4906-B0A7-526FF343C691Q43437641-00A95C07-F252-457C-AD3D-30FABF89FFC0Q43653534-53BD96DC-DAF0-451D-8500-B90FAB7511ADQ43868978-22E96FE5-ACC8-479E-A73E-DB757761D0CBQ44190831-61933472-EB0D-4A30-A0B6-2E156581781BQ44755495-6C8AF387-0B54-48E4-8780-D86F5EDD4BEDQ44856349-84DEAF21-3A67-4769-93F6-227AA07A1D8BQ44988774-E9E1641C-EE4A-4D86-93A2-20793C9067D5Q45289482-64B95BD0-4B41-46CA-BB63-EAE2B2186E9BQ46037500-9556D303-48F7-4FEB-B34B-8607D3E15C22Q46090930-7ED354B4-7652-4BB7-A240-09E9F4B71850Q46340544-BF4E7BB4-DFF6-47AB-8B50-65FB2FE789F4Q46451513-586FA096-0A4C-44B4-B92A-6FDDCFCA0E87Q46458247-44C47F06-89F2-40FC-81F8-433DD0A95DCFQ46563307-3EFB0C81-A83E-4623-911A-E3F57CBF8D6CQ46577855-946F31EE-4836-4027-9872-BD3141EFB222Q46590759-EA8FFE58-A756-4156-9B3D-875EBCAEC474Q46627478-EF24F582-8DD9-4E1B-8FD0-5B652E20CBBCQ46630375-2B076CAF-3BF6-4400-A556-DF942C982093Q46756750-3B720E75-9F82-4297-B3E3-DCE567840FF2Q47262078-CCDBB82C-A1C3-4F63-991B-6D2DBE2794B1Q47400816-B93B0538-6B47-421A-B94B-B9AFE1F89E2AQ47667874-B8CA09CE-759D-4C37-BA4E-3B5DFA677AED
P2860
Molecular and Atomic Polarizabilities: Thole's Model Revisited
description
article
@en
im April 1998 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1998
@uk
name
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@en
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@nl
type
label
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@en
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@nl
prefLabel
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@en
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@nl
P356
P1476
Molecular and Atomic Polarizabilities: Thole's Model Revisited
@en
P2093
Piet Th. van Duijnen
P304
P356
10.1021/JP980221F
P407
P50
P577
1998-04-01T00:00:00Z