Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 3

Results: 25

CCSD(T) and MRCI studies on the ground and excited states of BrOClO and ClOBrO.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 516, doi. 10.1002/qua.21770

By:

Li, Yumin

Publication type:

Article

Visualizing molecular wavefunctions using Monte Carlo methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 385, doi. 10.1002/qua.21774

By:

Alexander, S. A.;
Coldwell, R. L.

Publication type:

Article

Convergence and quantum number assignment studies of rovibrational eigenstates in a model of predissociating NeICl van der Waals complex.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 459, doi. 10.1002/qua.21829

By:

Elander, Nils;
Levin, Sergey B.;
Yarevsky, Evgeny

Publication type:

Article

Complexity analysis of ionization processes and isoelectronic series.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 586, doi. 10.1002/qua.21832

By:

Antolín, J.;
Angulo, J. C.

Publication type:

Article

Theoretical study of electronic spectra of [Pt3(μ-CO)3(CO)3]<STACK>n-2</STACK> (n = 3–5) complexes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 477, doi. 10.1002/qua.21833

By:

Mendizabal, Fernando;
Burgos, Darwin;
Olea‐Azar, Claudio

Publication type:

Article

Chemical bond descriptors from molecular information channels in orbital resolution.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 425, doi. 10.1002/qua.21837

By:

Nalewajski, Roman F.

Publication type:

Article

Molecular parameters of tetraatomic carbonyls X2CO and XYCO (X, Y = H, F, Cl) in the ground and lowest excited electronic states, part 1: A test of ab initio methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 569, doi. 10.1002/qua.21838

By:

Bokarev, Sergey I.;
Dolgov, Evgeny K.;
Bataev, Vadim A.;
Godunov, Igor A.

Publication type:

Article

Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 483, doi. 10.1002/qua.21839

By:

Issaoui, Noureddine;
Rekik, Najeh;
Oujia, Brahim;
Wójcik, Marek J.

Publication type:

Article

A simple model for the band structure and D.C. conductivity of an infinite C&dbond;O···H&bond;N chain perpendicular to the protein backbone.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 612, doi. 10.1002/qua.21846

By:

Bende, Attila;
Bogár, Ferenc;
Ladik, János

Publication type:

Article

Stability, spectroscopic constants, and dissociation of CO2+: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 469, doi. 10.1002/qua.21847

By:

Mondal, Bhaskar;
Bera, Narayan C.;
Das, Abhijit K.

Publication type:

Article

DFT study on the hydrogen bonds of phenol–cyclohexanone and phenol–H2O2 in the Baeyer–Villiger oxidation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 448, doi. 10.1002/qua.21848

By:

Long, Qingping;
Ji, Hongbing;
Lv, Shushen

Publication type:

Article

Development of eclipsed and staggered forms in some hydrogen bonded complexes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 629, doi. 10.1002/qua.21850

By:

Ebrahimi, Ali;
Habibi, Mostafa;
Hesabi, Nahid

Publication type:

Article

Ground and low-lying excited C2v states of FeO2—A challenge to computational methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 549, doi. 10.1002/qua.21855

By:

Grein, Friedrich

Publication type:

Article

Quantum-chemical study of the singlet oxygen emission.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 500, doi. 10.1002/qua.21783

By:

Minaev, Boris F.;
Minaeva, Valentina A.;
Evtuhov, Yurij V.

Publication type:

Article

Computational determination of effects of electric fields upon “trigger linkages” of prototypical energetic molecules.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 534, doi. 10.1002/qua.21800

By:

Politzer, Peter;
Murray, Jane S.;
Lane, Pat

Publication type:

Article

The role of resonances in building cross sections: The Mittag-Leffler expansion in a two-channel scattering.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 414, doi. 10.1002/qua.21807

By:

Shilyaeva, Ksenia;
Elander, Nils;
Yarevsky, Evgeny

Publication type:

Article

Density functional study of aurophilic interaction in Cl(AuPH3)<STACK>2+</STACK> and in its dimerization.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 526, doi. 10.1002/qua.21810

By:

Fang, Hua;
Wang, Shu‐Guang;
Zhang, Xiao‐Gang

Publication type:

Article

Nonadditivity of methyl group in single-electron hydrogen bond of methyl radical-water complex.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 605, doi. 10.1002/qua.21812

By:

Li, Qingzhong;
Zhu, Hongjie;
An, Xiulin;
Gong, Baoan;
Cheng, Jianbo

Publication type:

Article

Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie–Davidson recursion formula, and its application to electron dynamics.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 540, doi. 10.1002/qua.21813

By:

Kuchitsu, T.;
Okuda, J.;
Tachikawa, M.

Publication type:

Article

Efficient generation of Heisenberg Hamiltonian matrices for VB calculations of potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 401, doi. 10.1002/qua.21815

By:

Tokmachev, A. M.;
Robb, M. A.

Publication type:

Article

Connection between a few Jeziorski-Monkhorst ansatz-based methods.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 441, doi. 10.1002/qua.21822

By:

Kong, Liguo

Publication type:

Article

Theoretical estimates of the IR spectrum of water intercalated into kaolinite.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 594, doi. 10.1002/qua.21823

By:

Campos, Renan Borsoi;
Wypych, Fernando;
Martins Filho, Harley Paiva

Publication type:

Article

Substituent effect on N&bond;H bond dissociation enthalpies of amines and amides: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 559, doi. 10.1002/qua.21824

By:

Kaur, Damanjit;
Kaur, Rupinder Preet;
Kohli, Ruchi

Publication type:

Article

Book review.

Published in:

2009

By:

Chibotaru, Liviu F.;
Ceulemans, Arnout

Publication type:

Book Review

The charge capacitance of the chemical bond: Application to bonds containing metals.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 618, doi. 10.1002/qua.21828

By:

Holt, Asbjørn;
Karlström, Gunnar;
Roos, Björn O.

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 3

CCSD(T) and MRCI studies on the ground and excited states of BrOClO and ClOBrO.

Visualizing molecular wavefunctions using Monte Carlo methods.

Convergence and quantum number assignment studies of rovibrational eigenstates in a model of predissociating NeICl van der Waals complex.

Complexity analysis of ionization processes and isoelectronic series.

Theoretical study of electronic spectra of [Pt<sub>3</sub>(μ-CO)<sub>3</sub>(CO)<sub>3</sub>]<STACK><sub>n</sub><sup>-2</sup></STACK> (n = 3–5) complexes.

Chemical bond descriptors from molecular information channels in orbital resolution.

Molecular parameters of tetraatomic carbonyls X<sub>2</sub>CO and XYCO (X, Y = H, F, Cl) in the ground and lowest excited electronic states, part 1: A test of ab initio methods.

Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds.

A simple model for the band structure and D.C. conductivity of an infinite C&dbond;O···H&bond;N chain perpendicular to the protein backbone.

Stability, spectroscopic constants, and dissociation of CO<sup>2+</sup>: A theoretical study.

DFT study on the hydrogen bonds of phenol–cyclohexanone and phenol–H<sub>2</sub>O<sub>2</sub> in the Baeyer–Villiger oxidation.

Development of eclipsed and staggered forms in some hydrogen bonded complexes.

Ground and low-lying excited C<sub>2v</sub> states of FeO<sub>2</sub>—A challenge to computational methods.

Quantum-chemical study of the singlet oxygen emission.

Computational determination of effects of electric fields upon “trigger linkages” of prototypical energetic molecules.

The role of resonances in building cross sections: The Mittag-Leffler expansion in a two-channel scattering.

Density functional study of aurophilic interaction in Cl(AuPH<sub>3</sub>)<STACK><sub>2</sub><sup>+</sup></STACK> and in its dimerization.

Nonadditivity of methyl group in single-electron hydrogen bond of methyl radical-water complex.

Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie–Davidson recursion formula, and its application to electron dynamics.

Efficient generation of Heisenberg Hamiltonian matrices for VB calculations of potential energy surfaces.

Connection between a few Jeziorski-Monkhorst ansatz-based methods.

Theoretical estimates of the IR spectrum of water intercalated into kaolinite.

Substituent effect on N&bond;H bond dissociation enthalpies of amines and amides: A theoretical study.

Book review.

The charge capacitance of the chemical bond: Application to bonds containing metals.