Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 4

Results: 27

Various atomic charge calculation schemes of CoMFA on HIF-1 inhibitors of moracin analogs.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 995, doi. 10.1002/qua.23084

By:

Madhavan, Thirumurthy;
Gadhe, Changdev G.;
Kothandan, Gugan;
Lee, Kyeong;
Cho, Seung Joo

Publication type:

Article

Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1097, doi. 10.1002/qua.23088

By:

Kamal, C.;
Banerjee, Arup;
Ghanty, Tapan K.;
Chakrabarti, Aparna

Publication type:

Article

24 IPR isomers of fullerene C84: Cage deformation as geometrical characteristic of local strains.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1055, doi. 10.1002/qua.23099

By:

Khamatgalimov, Ayrat R.;
Kovalenko, Valeri I.

Publication type:

Article

Bound-states of diatomic molecules in the Dirac equation with the q-deformed Morse potential.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1029, doi. 10.1002/qua.23090

By:

Agboola, D.

Publication type:

Article

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 948, doi. 10.1002/qua.23014

By:

Kraus, Michal;
Pitoňák, Michal;
Hobza, Pavel;
Urban, Miroslav;
Neogrády, Pavel

Publication type:

Article

Energies, fine structures, and radiative lifetimes for the multiexcited quartet states of B-like oxygen.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1114, doi. 10.1002/qua.23094

By:

Sun, Yan;
Chen, Feng;
Zhuo, Lin;
Gou, Bing Cong

Publication type:

Article

Direct ab initio dynamics study of the reaction of C2(A3Π u) with CH4.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1078, doi. 10.1002/qua.23076

By:

Huo, Rui‐Ping;
Huang, Xu‐Ri;
Li, Ji‐Lai;
Zhang, Xiang;
Li, Na;
Sun, Chia‐Chung

Publication type:

Article

Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1086, doi. 10.1002/qua.23087

By:

Liu, Liuxia;
Xue, Ying;
Wang, Xin;
Chu, Xiang;
Yang, Mingli

Publication type:

Article

Density functional theory on phase space.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1134, doi. 10.1002/qua.23101

By:

Blanchard, Philippe;
Gracia‐Bond7iacute;a, José M.;
Várilly, Joseph C.

Publication type:

Article

CASPT2 study on low-lying states of HMgO and HOMg.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1209, doi. 10.1002/qua.23112

By:

Li, WEN‐ZUO;
GENG, FANG‐FANG;
PEI, YU‐WEI;
CHENG, JIAN‐BO;
LI, QING‐ZHONG;
GONG, BAO‐AN

Publication type:

Article

Rayleigh-ritz method for excited quantum states via nonlinear variations without constraints: Role of supersymmetry.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 960, doi. 10.1002/qua.23071

By:

Mukherjee, Neetik;
Bhattacharyya, Kamal

Publication type:

Article

Spectral representation of Hartree-Fock exchange operator.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 986, doi. 10.1002/qua.23082

By:

Mysovsky, Andrey S.

Publication type:

Article

The generator coordinate method in the unrestricted Hartree-Fock formalism.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 941, doi. 10.1002/qua.23013

By:

Angelotti, W. F. D.;
Haiduke, R. L. A.;
Trsic, M.

Publication type:

Article

Charge density distribution and electrostatic moments of N-(4-chloro-3- trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1185, doi. 10.1002/qua.23109

By:

Devipriya, Balu;
Parameswari, Azhagesan Renuga;
Rajalakshmi, Gnanasekaran;
Kumaradhas, Poomani

Publication type:

Article

Kinetic parameters for the reaction of hydroxyl radical with CH3OCH2F (HFE-161) in the temperature range of 200-400 K: Transition state theory and Ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1066, doi. 10.1002/qua.23075

By:

Kaliginedi, Veerabhadrarao;
Ali, Mohamad Akbar;
Rajakumar, B.

Publication type:

Article

Experimental and theoretical investigation of the molecular and electronic structure of N′-benzylidene- N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1016, doi. 10.1002/qua.23086

By:

Demir, Sibel;
Dinçer, Muharrem;
Çukurovali, Alaaddin;
Yilmaz, ibrahim

Publication type:

Article

Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1041, doi. 10.1002/qua.23097

By:

Sahoo, Shaon;
Ramasesha, S.

Publication type:

Article

Retraction: Ab Initio investigation of structures and stability of Ga nP m ( n = 1-3, m = 1-4) clusters.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1233, doi. 10.1002/qua.24016

By:

Guo, Ling;
Wu, Hai‐Shun;
Jin, Zhi‐Hao

Publication type:

Article

Ab initio modeling of optical spectra in pH-sensitive diarylethenes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1122, doi. 10.1002/qua.23100

By:

Maurel, François;
Perrier, Aurélie;
Jacquemin, Denis

Publication type:

Article

π-electron currents in polycyclic conjugated hydrocarbons: Coronene and its isomers having five and seven member rings.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 972, doi. 10.1002/qua.23081

By:

Randić, Milan;
Novič, Marjana;
Vračko, Marjan;
Vukičević, Damir;
Plavšić, Dejan

Publication type:

Article

DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1215, doi. 10.1002/qua.23092

By:

Tavakol, Hossein

Publication type:

Article

Theoretical study of hydrogen and deuterium bond in glutaric acid crystal dimer.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1006, doi. 10.1002/qua.23085

By:

Noureddine, Issaoui;
Houcine, Ghalla;
Brahim, Oujia

Publication type:

Article

Analytical arbitrary ℓ-wave solutions of the manning-rosen potential in the tridiagonalization program.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1036, doi. 10.1002/qua.23096

By:

Zhang, Min‐Cang;
Huang‐Fu, Guo‐Qing

Publication type:

Article

Theoretical study on the one-, two-, and three-photon absorption properties of exohedral functionalized derivative of Sc3N@C80.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1198, doi. 10.1002/qua.23110

By:

Wang, Jin‐Yun;
Lin, Chen‐Sheng;
Zhang, Min‐Yi;
Chai, Guo‐Liang;
Cheng, Wen‐Dan

Publication type:

Article

Reactions of 1S, 1D, and 3P carbon atoms with water. Oxygen abstraction and intermolecular formaldehyde generation mechanisms; An MCSCF study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1165, doi. 10.1002/qua.23103

By:

Ozkan, Ilker;
Dede, Yavuz

Publication type:

Article

Electronic spectra of nitroethylene.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1225, doi. 10.1002/qua.23080

By:

Borges, Itamar;
Barbatti, Mario;
Aquino, Adélia J.A.;
Lischka, Hans

Publication type:

Article

Temperature dependence of the rate constant of ionic analogs of H + H2 → H2 + H reaction by quantum instanton method.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1107, doi. 10.1002/qua.23091

By:

Buchowiecki, Marcin

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 4

Various atomic charge calculation schemes of CoMFA on HIF-1 inhibitors of moracin analogs.

Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules.

24 IPR isomers of fullerene C<sub>84</sub>: Cage deformation as geometrical characteristic of local strains.

Bound-states of diatomic molecules in the Dirac equation with the q-deformed Morse potential.

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations.

Energies, fine structures, and radiative lifetimes for the multiexcited quartet states of B-like oxygen.

Direct ab initio dynamics study of the reaction of C<sub>2</sub>(A<sup>3</sup>Π<sub> u</sub>) with CH<sub>4</sub>.

Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores.

Density functional theory on phase space.

CASPT2 study on low-lying states of HMgO and HOMg.

Rayleigh-ritz method for excited quantum states via nonlinear variations without constraints: Role of supersymmetry.

Spectral representation of Hartree-Fock exchange operator.

The generator coordinate method in the unrestricted Hartree-Fock formalism.

Charge density distribution and electrostatic moments of N-(4-chloro-3- trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study.

Kinetic parameters for the reaction of hydroxyl radical with CH<sub>3</sub>OCH<sub>2</sub>F (HFE-161) in the temperature range of 200-400 K: Transition state theory and Ab initio calculations.

Experimental and theoretical investigation of the molecular and electronic structure of N′-benzylidene- N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide.

Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster.

Retraction: Ab Initio investigation of structures and stability of Ga<sub> n</sub>P<sub> m</sub> ( n = 1-3, m = 1-4) clusters.

Ab initio modeling of optical spectra in pH-sensitive diarylethenes.

π-electron currents in polycyclic conjugated hydrocarbons: Coronene and its isomers having five and seven member rings.

DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers.

Theoretical study of hydrogen and deuterium bond in glutaric acid crystal dimer.

Analytical arbitrary ℓ-wave solutions of the manning-rosen potential in the tridiagonalization program.

Theoretical study on the one-, two-, and three-photon absorption properties of exohedral functionalized derivative of Sc<sub>3</sub>N@C<sub>80</sub>.

Reactions of <sup>1</sup>S, <sup>1</sup>D, and <sup>3</sup>P carbon atoms with water. Oxygen abstraction and intermolecular formaldehyde generation mechanisms; An MCSCF study.

Electronic spectra of nitroethylene.

Temperature dependence of the rate constant of ionic analogs of H + H<sub>2</sub> → H<sub>2</sub> + H reaction by quantum instanton method.