Journal of Molecular Modeling

Title Publication Date Language Citations
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses2020/05/29English93
The reaction force and the transition region of a reaction2008/12/16English92
Automated conformational energy fitting for force-field development2008/05/06English90
Quantum chemical studies on nanostructures of the hydrated methylimidazolium–based ionic liquids2015/01/01English86
Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study2012/06/08English83
An Evaluation of the MM+ Force Field1998/03/3183
Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies2017/06/09English82
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent2012/09/29English82
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain2012/09/08English80
Local molecular properties and their use in predicting reactivity2003/10/0180
Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations2019/02/26English80
A large gap opening of graphene induced by the adsorption of CO on the Al-doped site2013/04/07English80
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation2004/02/0179
Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study2012/02/11English78
McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm2009/07/22English78
Molecular mechanical perspective on halogen bonding2012/05/30English76
An improved generalized AMBER force field (GAFF) for urea2010/02/17English75
Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets2015/04/15English75
Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs2011/08/12English74
Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol2009/08/25English74
Dynamical clustering of red blood cells in capillary vessels2003/01/16English74
Probing the nature of hydrogen bonds in DNA base pairs2006/05/06English73
Theoretical study of hydrogen bonding interactions on MDI-based polyurethane2010/02/16English73
Hydrogen dissociation on diene-functionalized carbon nanotubes2012/08/08English72
PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?2013/03/12English71
Models of Water-Assisted Hydrolyses of Methyl Formate, Formamide, and Urea from Combined DFT-SCRF Calculations1998/06/2971
QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl2010/05/14English71
A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes2015/08/13English71
Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory2016/12/08English70
Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores2008/01/04English69