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248
Development and testing of a general amber force field.
 J Comput Chem;25:1157–1174.
, 2004
"... Abstract: We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogen ..."
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Cited by 214 (4 self)
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, and halogens. It uses a simple functional form and a limited number of atom types, but incorporates both empirical and heuristic models to estimate force constants and partial atomic charges. The performance of GAFF in test cases is encouraging. In test I, 74 crystallographic structures were compared to GAFF
Charge Model 4 and Intramolecular Charge Polarization
, 2007
"... Abstract. Partial atomic charges provide the most widely used model for molecular charge polarization, and Charge Model 4 (CM4) is designed to provide partial atomic charges that correspond to an accurate charge distribution, even though they may be calculated with polarized double zeta basis sets w ..."
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Cited by 1 (0 self)
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Abstract. Partial atomic charges provide the most widely used model for molecular charge polarization, and Charge Model 4 (CM4) is designed to provide partial atomic charges that correspond to an accurate charge distribution, even though they may be calculated with polarized double zeta basis sets
CHARGE TRANSFER BETWEEN FULLERENES AND ATOMIC IONS
"... We have investigated charge exchange process in slow collisions between +iC60 (i = 0, 1, 2) and noble gas ions: Arq+ (q = 4 – 14) and He2+. The following model has been used: the fullerene ion is being described as an infinitely conducting sphere (ICS) with the radius of 8.52 a.u. Atomic ions are as ..."
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We have investigated charge exchange process in slow collisions between +iC60 (i = 0, 1, 2) and noble gas ions: Arq+ (q = 4 – 14) and He2+. The following model has been used: the fullerene ion is being described as an infinitely conducting sphere (ICS) with the radius of 8.52 a.u. Atomic ions
Final Author’s Version Accurate Partial Atomic Charges for HighEnergy Molecules Using Class IV Charge Models with the MIDI! Basis Set
, 2004
"... Abstract. We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for ..."
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Abstract. We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for
Dynamics of Charged Particles and Their Radiation
, 1999
"... By intention, my project has two parts. The first one covers the classical electron theory. It is essentially self–contained and will be presented in the following chapters. 75 years after the discovery of quantum mechanics, to discuss only the classical version of the theory looks somewhat obsolete ..."
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obsolete, in particular since many phenomena, like the stability of atoms, the existence of spectral lines and their life time, the binding of atoms, and many others, are described only by the quantized theory. Thus it is a necessity to discuss the quantized version of the classical models studied here
Parameters for the Generalized Born Model Consistent with RESP Atomic Partial Charge Assignment Protocol
, 2003
"... Here we report a set of new parameters for the generalized Born (GB) model consistent with the RESP atomic partial charge assignment protocol. Effective atomic radii and screen factors as parameters have been obtained through genetic algorithm optimization in the parameter space to minimize the diff ..."
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Cited by 2 (1 self)
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Here we report a set of new parameters for the generalized Born (GB) model consistent with the RESP atomic partial charge assignment protocol. Effective atomic radii and screen factors as parameters have been obtained through genetic algorithm optimization in the parameter space to minimize
Energy variational approach to study charge inversion (layering) near charged walls
 Discrete and Continuous Dynamical Systems  Series B (DCDSB
"... Abstract. We introduce a mathematical model, which describes the charge inversion phenomena in systems with a charged wall or boundary. This model may prove helpful in understanding semiconductor devices, ion channels, and electrochemical systems like batteries that depend on complex distributions ..."
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Cited by 3 (3 self)
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Abstract. We introduce a mathematical model, which describes the charge inversion phenomena in systems with a charged wall or boundary. This model may prove helpful in understanding semiconductor devices, ion channels, and electrochemical systems like batteries that depend on complex distributions
Evaluation of CM5 Charges for CondensedPhase Modeling
 J. Chem. Theory Comput. 2014
"... (CM5) is tested for its utility in condensedphase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gasphase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled C ..."
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(CM5) is tested for its utility in condensedphase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gasphase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions
 J. Chem. Theory Comput
"... Abstract: Absolute free energies of hydration (¢Ghyd) for more than 500 neutral and charged compounds have been computed, using PoissonBoltzmann (PB) and Generalized Born (GB) continuum methods plus a solventaccessible surface area (SA) term, to evaluate the accuracy of eight simple pointcharge m ..."
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Cited by 9 (2 self)
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the best agreement with experimental results. In all cases, the PBSA and GBSA results are highly correlated (overall r2) 0.94), which highlights the fact that various partial charge models influence the final results much more than which continuum method is used to compute hydration free energies. Overall
Born effective charges of Barium Titanate: band by band
, 2008
"... The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the partial covalent character of the chemical bond. A band by band de ..."
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The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the partial covalent character of the chemical bond. A band by band
Results 1  10
of
248