Keywords: 30, amorphous semiconductors; 190, glasses; 310, optical properties; 480, viscosity and relaxation; Se; Photoinduced; Viscosity; GAMESS; Dangling bond;
مقالات ISI (ترجمه نشده)
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Comparative computational analysis of electronic structure, MEP surface and vibrational assignments of a nematic liquid crystal: 4-n-methyl-4´-cyanobiphenyl
Keywords: Liquid crystal; GAMESS; MEP; HOMO; LUMO; Vibrational assignment;
Molecular structure and interaction energy studies of 4, 4â²-methoxy bis-hydrazone
Keywords: Liquid crystal; GAMESS; MEP; HOMO; LUMO; Intermolecular interactions;
Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations
Keywords: MCSCF; ORMAS; Nonadiabatic; Surface hopping; NEWTON-X; GAMESS;
Energy saving strategies for parallel applications with point-to-point communication phases
Keywords: Dynamic voltage and frequency scaling; Point-to-point communications; Multicore platforms; GAMESS
Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors
Keywords: HCV; NS5b; Polymerase; Inhibitor; Non-nucleoside; Replicon; 1,4-Benzothiazine; Computational; gamess; Conformation; Anion
3-Hydroxyisoquinolines as inhibitors of HCV NS5b RNA-dependent RNA polymerase
Keywords: HCV; NS5b; rdrp; Gamess; Polymerase; Hepatitis; Inhibitor; Non-nucleoside; Palm; Isoquinoline; 3-Hydroxyisoquinoline; Replicon; Dioxo-benzoisothiazole; Negishi; Suzuki; 2-Aminobenzenesulfonamide; N-tert-Butyl-2-chlorobenzene-sulfonamide; 3-Carbomethoxy-1,
Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin
Keywords: Ab initio MO; FMO; Intermolecular interaction; GAMESS; Gelsolin;
Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations
Keywords: GAMESS; COSMO; COSMO-SAC; Group-contribution methods; Phase equilibrium
Condensation reaction of C4H4+ with pyridine
Keywords: Proton transfer; Charge transfer; Condensation; Isotope effect; GAMESS;
Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess
Keywords: DFT; Precision; Grid quadrature; Molpro; Gaussian; Q-Chem; Gamess; NWChem;
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein
Keywords: FMO; fragment molecular orbital; BmPBP; Bombyx mori pheromone-binding protein; BM; bombykol; RMSD; root-mean-square deviation; PDB; Protein Data Bank; RHF; restricted Hartree-Fock; SCF; self-consistent force field; GDDI; generalized distributed data int