Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 4

Results: 13

Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree–Fock method.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 740, doi. 10.1002/jcc.20569

By:

Yoshizawa, Terutaka;
Hada, Masahiko

Publication type:

Article

Thermodynamic calculations for molecules with asymmetric internal rotors—application to 1,3-butadiene.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 759, doi. 10.1002/jcc.20536

By:

Wong, Bryan M.;
Raman, Sumathy

Publication type:

Article

Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 802, doi. 10.1002/jcc.20592

By:

Ying Wang;
Jing-Yao Liu;
Ze-Sheng Li;
Li Wang;
Chia-Chung Sun

Publication type:

Article

Finite group theory for large systems. 3. Symmetry-generation of reduced matrix elements for icosahedral C20 and C60 molecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 811, doi. 10.1002/jcc.20593

By:

Ellzey Jr., M. L.

Publication type:

Article

The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 778, doi. 10.1002/jcc.20596

By:

Bolshakov, Vladimir I.;
Rossikhin, Vladimir V.;
Voronkov, Eugene O.;
Okovytyy, Sergiy I.;
Leszczynski, Jerzy

Publication type:

Article

Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 825, doi. 10.1002/jcc.20598

By:

Rutkowska-Zbik, Dorota;
Witko, Malgorzata;
Stochel, Grazyna

Publication type:

Article

Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theorem.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 748, doi. 10.1002/jcc.20601

By:

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

Publication type:

Article

The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 795, doi. 10.1002/jcc.20602

By:

Xingfa Gao;
Yuliang Zhao

Publication type:

Article

Site specificity of α-H abstraction reaction among secondary structure motif—An ab initio study.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 783, doi. 10.1002/jcc.20605

By:

Hsiu-Feng Lu;
Feng-Yin Li;
Lin, S. H.

Publication type:

Article

Optimized Monte Carlo sampling in forward–backward semiclassical dynamics.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 818, doi. 10.1002/jcc.20608

By:

Kegerreis, Jeb;
Makri, Nancy

Publication type:

Article

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 727, doi. 10.1002/jcc.20533

By:

Yoong-Kee Choe;
Nagase, Shigeru;
Nishimoto, Kichisuke

Publication type:

Article

Point scattering: A new geometric invariant with applications from (Nano)clusters to biomolecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 767, doi. 10.1002/jcc.20541

By:

Estrada, Ernesto

Publication type:

Article

Long range behavior of high-rank topological multipole moments.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 4, p. 832, doi. 10.1002/jcc.20610

By:

Rafat, Michel;
Popelier, Paul L. A.

Publication type:

Article

Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 4

Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree–Fock method.

Thermodynamic calculations for molecules with asymmetric internal rotors—application to 1,3-butadiene.

Theoretical study and rate constant calculation for reaction of CF<sub>3</sub>CH<sub>2</sub>OH with OH.

Finite group theory for large systems. 3. Symmetry-generation of reduced matrix elements for icosahedral C<sub>20</sub> and C<sub>60</sub> molecules.

The performance of the new 6-31G<sup>##</sup> basis set: Molecular structures and vibrational frequencies of transition metal carbonyls.

Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group.

Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theorem.

The way of stabilizing non-IPR fullerenes and structural elucidation of C<sub>54</sub>Cl<sub>8</sub>.

Site specificity of α-H abstraction reaction among secondary structure motif—An ab initio study.

Optimized Monte Carlo sampling in forward–backward semiclassical dynamics.

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative.

Point scattering: A new geometric invariant with applications from (Nano)clusters to biomolecules.

Long range behavior of high-rank topological multipole moments.