AAAAAA

   
Results: 1-22 |
Results: 22
Excitation processes in alkali-cationized esters: a molecular orbital study
Authors: Vedernikova, I Claeys, M Salahub, DR Casida, ME
Citation: I. Vedernikova et al., Excitation processes in alkali-cationized esters: a molecular orbital study, INT J MASS, 210(1-3), 2001, pp. 21-30
Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study - art. no. 011907
Authors: Wei, DQ Guo, H Salahub, DR
Citation: Dq. Wei et al., Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study - art. no. 011907, PHYS REV E, 6401(1), 2001, pp. 1907
Origin of the high basicity of 2,7-dimethoxy-1,8-bis-(dimethylamino)naphthalene: Implications for enzyme catalysis
Authors: Guo, H Salahub, DR
Citation: H. Guo et Dr. Salahub, Origin of the high basicity of 2,7-dimethoxy-1,8-bis-(dimethylamino)naphthalene: Implications for enzyme catalysis, J MOL ST-TH, 547, 2001, pp. 113-118
Electronic properties of the VO2(011) surface: density functional cluster calculations
Authors: Haras, A Witko, M Salahub, DR Hermann, K Tokarz, R
Citation: A. Haras et al., Electronic properties of the VO2(011) surface: density functional cluster calculations, SURF SCI, 491(1-2), 2001, pp. 77-87
V-3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum
Authors: Calaminici, P Koster, AM Carrington, T Roy, PN Russo, N Salahub, DR
Citation: P. Calaminici et al., V-3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum, J CHEM PHYS, 114(9), 2001, pp. 4036-4044
Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential
Authors: Martinez, A Calaminici, P Koster, AM Salahub, DR
Citation: A. Martinez et al., Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential, J CHEM PHYS, 114(2), 2001, pp. 819-825
Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets
Authors: Hamel, S Casida, ME Salahub, DR
Citation: S. Hamel et al., Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets, J CHEM PHYS, 114(17), 2001, pp. 7342-7350
Many-body effects in systems of peptide hydrogen-bonded networks and theircontributions to ligand binding: A comparison of the performances of DFT and polarizable molecular mechanics
Authors: Guo, H Gresh, N Roques, BP Salahub, DR
Citation: H. Guo et al., Many-body effects in systems of peptide hydrogen-bonded networks and theircontributions to ligand binding: A comparison of the performances of DFT and polarizable molecular mechanics, J PHYS CH B, 104(41), 2000, pp. 9746-9754
From X alpha-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment" - Johnson KH, Smith FC Jr (1972) Phys Rev B 5 : 831-843
Authors: Salahub, DR
Citation: Dr. Salahub, From X alpha-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment" - Johnson KH, Smith FC Jr (1972) Phys Rev B 5 : 831-843, THEOR CH AC, 103(3-4), 2000, pp. 311-312
Solvation of the hydroxide anion: A combined DFT and molecular dynamics study
Authors: Wei, DQ Proynov, EI Milet, A Salahub, DR
Citation: Dq. Wei et al., Solvation of the hydroxide anion: A combined DFT and molecular dynamics study, J PHYS CH A, 104(11), 2000, pp. 2384-2395
Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules
Authors: Guan, J Casida, ME Salahub, DR
Citation: J. Guan et al., Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules, J MOL ST-TH, 527, 2000, pp. 229-244
New tau-dependent correlation functional combined with a modified Becke exchange
Authors: Proynov, E Chermette, H Salahub, DR
Citation: E. Proynov et al., New tau-dependent correlation functional combined with a modified Becke exchange, J CHEM PHYS, 113(22), 2000, pp. 10013-10027
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
Authors: Casida, ME Salahub, DR
Citation: Me. Casida et Dr. Salahub, Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra, J CHEM PHYS, 113(20), 2000, pp. 8918-8935
Effects of finite length on the electronic structure of carbon nanotubes
Authors: Rochefort, A Salahub, DR Avouris, P
Citation: A. Rochefort et al., Effects of finite length on the electronic structure of carbon nanotubes, J PHYS CH B, 103(4), 1999, pp. 641-646
Prediction of Si-29 MAS NMR chemical shifts in zeolites using density functional theory
Authors: Valerio, G Goursot, A Vetrivel, R Salahub, DR
Citation: G. Valerio et al., Prediction of Si-29 MAS NMR chemical shifts in zeolites using density functional theory, MICROP M M, 30(1), 1999, pp. 111-117
NO adsorption on Pd clusters. A density functional study
Authors: Duarte, HA Salahub, DR
Citation: Ha. Duarte et Dr. Salahub, NO adsorption on Pd clusters. A density functional study, TOP CATAL, 9(3-4), 1999, pp. 123-133
Electrical and mechanical properties of distorted carbon nanotubes
Authors: Rochefort, A Avouris, P Lesage, F Salahub, DR
Citation: A. Rochefort et al., Electrical and mechanical properties of distorted carbon nanotubes, PHYS REV B, 60(19), 1999, pp. 13824-13830
Topological analysis of the molecular electrostatic potential
Authors: Leboeuf, M Koster, AM Jug, K Salahub, DR
Citation: M. Leboeuf et al., Topological analysis of the molecular electrostatic potential, J CHEM PHYS, 111(11), 1999, pp. 4893-4905
Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations
Authors: Cromp, B Carrington, T Salahub, DR Malkina, OL Malkin, VG
Citation: B. Cromp et al., Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations, J CHEM PHYS, 110(15), 1999, pp. 7153-7159
DFT study of the structural and electronic properties of small Ni-n (n=2-4) clusters
Authors: Cisneros, GA Castro, M Salahub, DR
Citation: Ga. Cisneros et al., DFT study of the structural and electronic properties of small Ni-n (n=2-4) clusters, INT J QUANT, 75(4-5), 1999, pp. 847-861
Fe(N-2)(n) (n=1-5): Structure, bonding, and vibrations from density functional theory
Authors: Duarte, HA Salahub, DR Haslett, T Moskovits, M
Citation: Ha. Duarte et al., Fe(N-2)(n) (n=1-5): Structure, bonding, and vibrations from density functional theory, INORG CHEM, 38(17), 1999, pp. 3895-3903
Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: cis-N-methylacetamide versus a beta-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, andmolecular mechanics investigation
Authors: Gresh, N Guo, H Salahub, DR Roques, BP Kafafi, SA
Citation: N. Gresh et al., Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: cis-N-methylacetamide versus a beta-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, andmolecular mechanics investigation, J AM CHEM S, 121(34), 1999, pp. 7885-7894
Risultati: 1-22 |