Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 1

Results: 21

Computational study of the fluorination effect on nitrogen–boron bond.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 84, doi. 10.1002/qua.21370

By:

Liao, Hsin‐Yi

Publication type:

Article

A comparative DFT study of substrates and products of industrial enzyme nitrile hydratase.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 161, doi. 10.1002/qua.21357

By:

Peplowski, Lukasz;
Kubiak, Karina;
Zelek, Slawomir;
Nowak, Wieslaw

Publication type:

Article

Dipole induced photodetachment dynamics of halide anions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 15, doi. 10.1002/qua.21367

By:

Mondal, Chandan Kumar

Publication type:

Article

Theoretical investigation on charge-assisted halogen bonding interactions in the complexes of bromocarbons with some anions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 90, doi. 10.1002/qua.21369

By:

Wang, Yan‐Hua;
Lu, Yun‐Xiang;
Zou, Jian‐Wei;
Yu, Qing‐Sen

Publication type:

Article

Poor enantioselectivity of the direct aldol reaction catalyzed by (S,S)-proline dipeptide: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 66, doi. 10.1002/qua.21374

By:

Fan, Jian‐Fen;
Wu, Li‐Fen;
Tao, Fu‐Ming

Publication type:

Article

An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 51, doi. 10.1002/qua.21378

By:

Kirkpatrick, James

Publication type:

Article

Density functional study of protonation of deoxynucleosides: Electrophilic active sites and proton affinities.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 57, doi. 10.1002/qua.21389

By:

Xia, Fei;
Xie, Hujun;
Cao, Zexing

Publication type:

Article

Theoretical studies of mechanism of cycloaddition reaction between germylidene and formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 75, doi. 10.1002/qua.21390

By:

Lu, Xiu Hui;
Xu, Yue Hua;
Xiang, Ping Ping;
Che, Xin

Publication type:

Article

Tuning of electron transport through molecular bridge systems: A study of shot noise.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 135, doi. 10.1002/qua.21393

By:

Maiti, Santanu K.

Publication type:

Article

Tautomerism of monochalcogenosilanoic acids CH3Si(&dbond;O)XH (X = S, Se, Te) in the gas phase and in the polar and aprotic solution: An ab initio computational investigation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 142, doi. 10.1002/qua.21404

By:

Li, Qiang‐Gen;
Deng, Chao;
Ren, Yi;
Wong, Ning‐Bew;
Chu, San‐Yan;
Wang, Xin

Publication type:

Article

Analysis of chemical bonding in electronic excited states using parity function.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 1, doi. 10.1002/qua.21407

By:

Kadantsev, Eugene S.;
Schmider, Hartmut L.

Publication type:

Article

Auxiliary functions for molecular integrals with Slater-type orbitals. II. Gauss transform methods.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 25, doi. 10.1002/qua.21409

By:

Ema, I.;
López, R.;
Fernández, J. J.;
Ramírez, G.;
Rico, J. F.

Publication type:

Article

Harmonic force field for glycine oligopeptides.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 180, doi. 10.1002/qua.21413

By:

Bautista, Eddy J.;
Seminario, Jorge M.

Publication type:

Article

Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. By Ilya G. Kaplan, John Wiley & Sons, Ltd, Chichester, England, 2006. ISBN-13: 978–0-470–86332–9.

Published in:

2008

By:

Kryachko, Eugene S.

Publication type:

Book Review

Intra and intermolecular hydrogen bonding in formohydroxamic acid.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 119, doi. 10.1002/qua.21424

By:

Kaur, Damanjit;
Kohli, Ruchi

Publication type:

Article

Modeling intercalation through the sandwich-type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 112, doi. 10.1002/qua.21426

By:

Hofto, Laura R.;
Van Sickle, Karina;
Cafiero, Mauricio

Publication type:

Article

Theoretical study of ignition reactions of linear symmetrical monoethers as potential diesel fuel additives: DFT calculations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 40, doi. 10.1002/qua.21433

By:

Marrouni, Karim El;
Abou‐Rachid, Hakima;
Kaliaguine, Serge

Publication type:

Article

Polarons in one-dimensional molecular chains with intermolecular and intramolecular vibrations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 189, doi. 10.1002/qua.21439

By:

Mborong, V. B.;
Dikandé, A. M.

Publication type:

Article

Structures and properties of π Br-bond in complexes C2H4-nFn&bond;BrF (n = 0–2).

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 151, doi. 10.1002/qua.21455

By:

Li, Rui‐Yan;
Wang, Bing‐Qiang;
Li, Zhi‐Ru;
Wu, Di;
Li, Ying

Publication type:

Article

Erratum: On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions Q<STACK>nn′q</STACK> and G<STACK>-nn′q</STACK>

Published in:

2008

By:

Guseinov, I. I.;
Mamedov, B. A.

Publication type:

Erratum

Approximate MCSCF optimization for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O3.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 1, p. 100, doi. 10.1002/qua.21427

By:

Ma, Dongxia;
Yeager, Danny L.

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 1

Computational study of the fluorination effect on nitrogen–boron bond.

A comparative DFT study of substrates and products of industrial enzyme nitrile hydratase.

Dipole induced photodetachment dynamics of halide anions.

Theoretical investigation on charge-assisted halogen bonding interactions in the complexes of bromocarbons with some anions.

Poor enantioselectivity of the direct aldol reaction catalyzed by (S,S)-proline dipeptide: A density functional study.

An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian.

Density functional study of protonation of deoxynucleosides: Electrophilic active sites and proton affinities.

Theoretical studies of mechanism of cycloaddition reaction between germylidene and formaldehyde.

Tuning of electron transport through molecular bridge systems: A study of shot noise.

Tautomerism of monochalcogenosilanoic acids CH<sub>3</sub>Si(&dbond;O)XH (X = S, Se, Te) in the gas phase and in the polar and aprotic solution: An ab initio computational investigation.

Analysis of chemical bonding in electronic excited states using parity function.

Auxiliary functions for molecular integrals with Slater-type orbitals. II. Gauss transform methods.

Harmonic force field for glycine oligopeptides.

Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. By Ilya G. Kaplan, John Wiley & Sons, Ltd, Chichester, England, 2006. ISBN-13: 978–0-470–86332–9.

Intra and intermolecular hydrogen bonding in formohydroxamic acid.

Modeling intercalation through the sandwich-type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results.

Theoretical study of ignition reactions of linear symmetrical monoethers as potential diesel fuel additives: DFT calculations.

Polarons in one-dimensional molecular chains with intermolecular and intramolecular vibrations.

Structures and properties of π Br-bond in complexes C<sub>2</sub>H<sub>4-n</sub>F<sub>n</sub>&bond;BrF (n = 0–2).

Erratum: On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions Q<STACK><sub>nn′</sub><sup>q</sup></STACK> and G<STACK><sub>-nn′</sub><sup>q</sup></STACK>

Approximate MCSCF optimization for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H<sub>2</sub>CO, and O<sub>3</sub>.