Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 2

Results: 31

Electron transport in Nano-Gold–Silicon interfaces.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 440, doi. 10.1002/qua.21074

By:

Yan, Liuming;
Seminario, Jorge M.

Publication type:

Article

Nonrigid group theory for 1,3,5-trimethylbenzene.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 340, doi. 10.1002/qua.21086

By:

Darafsheh, Mohammad Reza;
Darafsheh, Arash;
Ashrafi, Ali Reza

Publication type:

Article

Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 403, doi. 10.1002/qua.21071

By:

Kieninger, Martina;
Cachau, Raúl E.;
Oberhammer, Heinz;
Ventura, Oscar N.

Publication type:

Article

Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N&bond;H and S&bond;H blue-shifted hydrogen bonds.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 396, doi. 10.1002/qua.21077

By:

Liu, Ying;
Liu, Wenqing;
Li, Haiyang;
Yang, Yong;
Cheng, Shuang

Publication type:

Article

Experimental and theoretical IR, Raman, NMR spectra of 2-, 3-, and 4-nitrobenzoic acids.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 480, doi. 10.1002/qua.21085

By:

Samsonowicz, M.;
Świsłocka, R.;
Regulska, E.;
Lewandowski, W.

Publication type:

Article

Theoretical study of the reaction of alkynes with furan catalyzed by AuCl3 and AuCl.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 359, doi. 10.1002/qua.21063

By:

Rabaâ, Hassan;
Engels, Bernd;
Hupp, Thomas;
Hashmi, A. Stephen K.

Publication type:

Article

Electronic structure calculations on multiply charged anions containing M&bond;S bonds (M = Cr, Mo, W) and their heterobimetallic cluster complexes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 418, doi. 10.1002/qua.21087

By:

Gili, Pedro;
Tsipis, Athanassios C.

Publication type:

Article

Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 507, doi. 10.1002/qua.21094

By:

Li, Lai‐Cai;
Zha, Dong;
Zheng, Yan;
Wang, Xin;
Tian, An‐Min;
Wong, Ning‐Bew

Publication type:

Article

Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 451, doi. 10.1002/qua.21096

By:

Lu, Xiu Hui;
Yu, Hai Bin;
Wu, Wei Rong;
Xu, Yue Hua

Publication type:

Article

Single-electron halogen bond: Ab initio study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 501, doi. 10.1002/qua.21097

By:

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

Publication type:

Article

Density functional and ab initio studies on structures and energies of the ground state of CrCO.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 458, doi. 10.1002/qua.21099

By:

Kim, Joonghan;
Lee, Yoon Sup;
Ihee, Hyotcherl

Publication type:

Article

Bound D-states of helium atom under Debye screening.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 353, doi. 10.1002/qua.21104

By:

Kar, Sabyasachi;
Ho, Y. K.

Publication type:

Article

Comparison of transition probabilities calculated using different parameters on WBEPM theory for some p-d and d-p transitions in excited atomic nitrogen.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 495, doi. 10.1002/qua.21127

By:

Çelik, Gültekin;
Akin, Erhan;
Kiliç, Hamdi Şükür

Publication type:

Article

Rovibrationally averaged properties of H2 using Monte Carlo methods.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 345, doi. 10.1002/qua.21130

By:

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

Publication type:

Article

Symmetric ring puckering potential in thietane-1,1-dioxide compared with experiment and analysis of theoretical vibrational spectra.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 469, doi. 10.1002/qua.21156

By:

Förner, Wolfgang;
Badawi, Hassan M.

Publication type:

Article

Generalized electronic diabatic approach to structural similarity and the Hammond postulate.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 382, doi. 10.1002/qua.21157

By:

Arteca, Gustavo A.;
Tapia, O.

Publication type:

Article

Modeling η5-C5Me4SiMe3 with η3-C3H5 for DFT study of a tetranuclear yttrium polyhydrido complex [(η5-C5Me4SiMe3)YH2]4

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 374, doi. 10.1002/qua.21169

By:

Luo, Yi;
Hou, Zhaomin

Publication type:

Article

Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28–July 1, 2005.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 259, doi. 10.1002/qua.21186

By:

Eriksson, Leif A.;
Russo, Nino;
Ugalde, Jesus M.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 261, doi. 10.1002/qua.21187
Publication type:: Article

Computational approach to the blood–aluminum problem?

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 275, doi. 10.1002/qua.21190

By:

Exley, Christopher;
Beardmore, James;
Rugg, Gordon

Publication type:

Article

Solvating, manipulating, damaging, and repairing DNA in a computer.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 279, doi. 10.1002/qua.21191

By:

Bunta, Juraj;
Dahlberg, Martin;
Eriksson, Leif;
Korolev, Nikolai;
Laaksonen, Aatto;
Lohikoski, Raimo;
Lyubartsev, Alexander;
Pinak, Miroslav;
Schyman, Patric

Publication type:

Article

Parameterization of AZT—A widely used nucleoside inhibitor of HIV-1 reverse transcriptase.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 292, doi. 10.1002/qua.21192

By:

Carvalho, Alexandra T. P.;
Fernandes, Pedro A.;
Ramos, Maria J.

Publication type:

Article

Hot spot computational identification: Application to the complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL-10.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 299, doi. 10.1002/qua.21193

By:

Moreira, I. S.;
Fernandes, P. A.;
Ramos, M. J.

Publication type:

Article

Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 311, doi. 10.1002/qua.21194

By:

Marino, T.;
Mazzuca, D.;
Toscano, M.;
Russo, N.;
Grand, A.

Publication type:

Article

Conformational behavior of antineoplastic peptides Dolastatin 10 and Dolastatin 15 from Monte Carlo and molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 318, doi. 10.1002/qua.21195

By:

Alcaro, Stefano;
Marino, Tiziana;
Ortuso, Francesco;
Russo, Nino

Publication type:

Article

Peculiarities of the silica surface center structure in rigid dehydroxidation conditions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 326, doi. 10.1002/qua.21196

By:

Litinsky, A. O.;
Perminov, V. N.;
Vasiljeva, G. Y.

Publication type:

Article

Formula that accounts a number of atoms within a period of the periodic table.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 372, doi. 10.1002/qua.21065

By:

Kryachko, Eugene S.

Publication type:

Article

Hidden symmetries and thermodynamic properties for a harmonic oscillator plus an inverse square potential.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 366, doi. 10.1002/qua.21103

By:

Dong, Shi‐Hai;
Lozada‐Cassou, M.;
Yu, Jiang;
Jiménez‐Ángeles, Felipe;
Rivera, A. L.

Publication type:

Article

Comparative study of electrostatic solvent response by RISM and PCM methods.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 265, doi. 10.1002/qua.21188

By:

Chiodo, S.;
Chuev, G. N.;
Erofeeva, S. E.;
Fedorov, M. V.;
Russo, N.;
Sicilia, E.

Publication type:

Article

Resistance distance and Kirchhoff index in circulant graphs.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 330, doi. 10.1002/qua.21068

By:

Zhang, Heping;
Yang, Yujun

Publication type:

Article

Finite element investigation of the ground states of the helium trimers 4He3 and 4He2–3He.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 464, doi. 10.1002/qua.21095

By:

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

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 2

Electron transport in Nano-Gold–Silicon interfaces.

Nonrigid group theory for 1,3,5-trimethylbenzene.

Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole.

Interaction of the important species HNO and HFSO<sub>2</sub> in the atmosphere: Theoretical study of the N&bond;H and S&bond;H blue-shifted hydrogen bonds.

Experimental and theoretical IR, Raman, NMR spectra of 2-, 3-, and 4-nitrobenzoic acids.

Theoretical study of the reaction of alkynes with furan catalyzed by AuCl<sub>3</sub> and AuCl.

Electronic structure calculations on multiply charged anions containing M&bond;S bonds (M = Cr, Mo, W) and their heterobimetallic cluster complexes.

Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water.

Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone.

Single-electron halogen bond: Ab initio study.

Density functional and ab initio studies on structures and energies of the ground state of CrCO.

Bound D-states of helium atom under Debye screening.

Comparison of transition probabilities calculated using different parameters on WBEPM theory for some p-d and d-p transitions in excited atomic nitrogen.

Rovibrationally averaged properties of H<sub>2</sub> using Monte Carlo methods.

Symmetric ring puckering potential in thietane-1,1-dioxide compared with experiment and analysis of theoretical vibrational spectra.

Generalized electronic diabatic approach to structural similarity and the Hammond postulate.

Modeling η<sup>5</sup>-C<sub>5</sub>Me<sub>4</sub>SiMe<sub>3</sub> with η<sup>3</sup>-C<sub>3</sub>H<sub>5</sub> for DFT study of a tetranuclear yttrium polyhydrido complex [(η<sup>5</sup>-C<sub>5</sub>Me<sub>4</sub>SiMe<sub>3</sub>)YH<sub>2</sub>]<sub>4</sub>

Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28–July 1, 2005.

List of participants.

Computational approach to the blood–aluminum problem?

Solvating, manipulating, damaging, and repairing DNA in a computer.

Parameterization of AZT—A widely used nucleoside inhibitor of HIV-1 reverse transcriptase.

Hot spot computational identification: Application to the complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL-10.

Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases.

Conformational behavior of antineoplastic peptides Dolastatin 10 and Dolastatin 15 from Monte Carlo and molecular dynamics simulations.

Peculiarities of the silica surface center structure in rigid dehydroxidation conditions.

Formula that accounts a number of atoms within a period of the periodic table.

Hidden symmetries and thermodynamic properties for a harmonic oscillator plus an inverse square potential.

Comparative study of electrostatic solvent response by RISM and PCM methods.

Resistance distance and Kirchhoff index in circulant graphs.

Finite element investigation of the ground states of the helium trimers <sup>4</sup>He<sub>3</sub> and <sup>4</sup>He<sub>2</sub>–<sup>3</sup>He.