Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 5

Results: 18

Density functional computations of the cyclopropanation of ethene catalyzed by iron (II) carbene complexes Cp(CO)(L)Fe&dbond;CHR, L = CO, PMe3, R = Me, OMe, ph, CO2Me.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 945, doi. 10.1002/qua.21559

By:

Wang, Fen;
Meng, Qingxi;
Li, Ming

Publication type:

Article

Bonding analysis for NgAuOH (Ng = Kr, Xe).

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 937, doi. 10.1002/qua.21561

By:

Zhang, Ping Xia;
Zhao, Yong Fang;
Hao, Feng You;
Li, Xin Ying

Publication type:

Article

Applying the concepts of density functional theory to simple systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 821, doi. 10.1002/qua.21562

By:

Pearson, Ralph G.

Publication type:

Article

Internal-rotation and inversion potential energy surfaces for methylamine and methylphosphine.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 974, doi. 10.1002/qua.21564

By:

Kim, Hae‐Won;
Zeroka, Daniel

Publication type:

Article

A computational study of open-chain epothilone analogue.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 967, doi. 10.1002/qua.21566

By:

Kamel, Karol;
Rusinska‐Roszak, Danuta

Publication type:

Article

Theoretical investigation on the detailed mechanism of the OH-initiated atmospheric photooxidation of o-xylene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 954, doi. 10.1002/qua.21543

By:

Huang, Mingqiang;
Zhang, Weijun;
Wang, Zhenya;
Hao, Liqing;
Zhao, Wenwu;
Liu, Xianyun;
Long, Bo;
Fang, Li

Publication type:

Article

Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 1017, doi. 10.1002/qua.21553

By:

Hatfield, Marcus P. D.;
Palermo, Nicholas Y.;
Csontos, József;
Murphy, Richard F.;
Lovas, Sándor

Publication type:

Article

Reaction mechanism of HSH and CH3SH with NH2CH2COCH2X (X = F and Cl) molecules.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 927, doi. 10.1002/qua.21555

By:

Vijayakumar, S.;
Kolandaivel, P.

Publication type:

Article

Understanding selenocysteine through conformational analysis, proton affinities, acidities and bond dissociation energies.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 983, doi. 10.1002/qua.21556

By:

Kaur, Damanjit;
Sharma, Punita;
Bharatam, Prasad V.;
Kaur, Mondeep

Publication type:

Article

Solvent effect of aqueous media on properties of glycine: Significance of specific and bulk solvent effects, and geometry optimization in aqueous media.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 1004, doi. 10.1002/qua.21557

By:

Tiwari, Saumya;
Mishra, P. C.;
Suhai, S.

Publication type:

Article

Maximum eigenvalues of the reciprocal distance matrix and the reverse Wiener matrix.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 858, doi. 10.1002/qua.21558

By:

Zhou, Bo;
Trinajstić, Nenad

Publication type:

Article

Evaluation of exchange-correlation functionals in comparison to B3LYP for the description of silicon and Cu-doped silicon clusters.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 996, doi. 10.1002/qua.21567

By:

Dkhissi, Ahmed

Publication type:

Article

A quantum-chemical study of phosphor impurity in BaTiO3 crystal.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 992, doi. 10.1002/qua.21568

By:

Stashans, Arvids;
Vidal, Gabriela

Publication type:

Article

Grid-based density functional calculations of many-electron systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 837, doi. 10.1002/qua.21570

By:

Roy, Amlan K.

Publication type:

Article

Bound state spectra of the 3D rational potential.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 827, doi. 10.1002/qua.21571

By:

Roy, Amlan K.;
Jalbout, Abraham F.;
Proynov, Emil I.

Publication type:

Article

Ring signatures for benzenoids with up to seven rings, Part 2: Pericondensed systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 898, doi. 10.1002/qua.21577

By:

Balaban, Alexandru T.;
Randić, Milan

Publication type:

Article

Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 865, doi. 10.1002/qua.21578

By:

Randić, Milan;
Balaban, Alexandru T.

Publication type:

Article

A CFL-like constraint for the fast marching method in inhomogeneous chemical kinetics.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 848, doi. 10.1002/qua.21554

By:

Escobedo, Ramón

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 5

Density functional computations of the cyclopropanation of ethene catalyzed by iron (II) carbene complexes Cp(CO)(L)Fe&dbond;CHR, L = CO, PMe<sub>3</sub>, R = Me, OMe, ph, CO<sub>2</sub>Me.

Bonding analysis for NgAuOH (Ng = Kr, Xe).

Applying the concepts of density functional theory to simple systems.

Internal-rotation and inversion potential energy surfaces for methylamine and methylphosphine.

A computational study of open-chain epothilone analogue.

Theoretical investigation on the detailed mechanism of the OH-initiated atmospheric photooxidation of o-xylene.

Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide.

Reaction mechanism of HSH and CH<sub>3</sub>SH with NH<sub>2</sub>CH<sub>2</sub>COCH<sub>2</sub>X (X = F and Cl) molecules.

Understanding selenocysteine through conformational analysis, proton affinities, acidities and bond dissociation energies.

Solvent effect of aqueous media on properties of glycine: Significance of specific and bulk solvent effects, and geometry optimization in aqueous media.

Maximum eigenvalues of the reciprocal distance matrix and the reverse Wiener matrix.

Evaluation of exchange-correlation functionals in comparison to B3LYP for the description of silicon and Cu-doped silicon clusters.

A quantum-chemical study of phosphor impurity in BaTiO<sub>3</sub> crystal.

Grid-based density functional calculations of many-electron systems.

Bound state spectra of the 3D rational potential.

Ring signatures for benzenoids with up to seven rings, Part 2: Pericondensed systems.

Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems.

A CFL-like constraint for the fast marching method in inhomogeneous chemical kinetics.