Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 15

Results: 52

Natural molecular shells as open subsystems of small molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4158, doi. 10.1002/qua.22980

By:

Gottlieb, Alex D.;
Head, John D.;
Perusse, Dennis

Publication type:

Article

Addition of sulfur radicals to fullerenes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4266, doi. 10.1002/qua.22940

By:

Denis, Pablo A.;
Iribarne, Federico

Publication type:

Article

A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4303, doi. 10.1002/qua.22962

By:

Cundari, Thomas R.;
Janardan, Smitha S.;
Olatunji‐Ojo, Olayinka;
Wilson, Brent R.

Publication type:

Article

Computation of ionization and various excited state energies ofhelium and helium-like quantum dots.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4139, doi. 10.1002/qua.22973

By:

Yakar, Yusuf;
Çakir, Bekir;
Özmen, Ayhan

Publication type:

Article

The effect of ionization and CH3 ligand for hydrogen storage in Co- and Ni-based organometallic compounds.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4443, doi. 10.1002/qua.22944

By:

Guo, Jing‐Hua;
Zhang, Hong;
Miyamoto, Yoshiyuki;
Cheng, Xin‐Lu

Publication type:

Article

Molecular model studies based on ab initio calculations of nucleophilic and electrophilic addition-substitution reactions focused on carbon-halogen compounds.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4472, doi. 10.1002/qua.22937

By:

Buck, Henk M.

Publication type:

Article

Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIM.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4497, doi. 10.1002/qua.22977

By:

Shahbazian, Shant

Publication type:

Article

Theoretical investigation on the spectroscopic properties of cyclometallated iridium (III) complexes and the deprotonation influence on them in solution.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4080, doi. 10.1002/qua.22948

By:

Wang, Jian;
Xia, Bao‐Hui;
Bai, Fu‐Quan;
Sun, Lei;
Zhang, Hong‐Xing

Publication type:

Article

Stereo-dynamics of the F + HCl → HF + Cl reaction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4400, doi. 10.1002/qua.22988

By:

Yin, Shuhui;
Guo, Mingxing;
Li, Lei;
Zhang, Yinghui;
Li, Xiangping

Publication type:

Article

Sigma, pi, and delta wavefunction forms for the hydrogen molecule.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4106, doi. 10.1002/qua.22959

By:

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

Publication type:

Article

DFT calculations of amine-imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 3993, doi. 10.1002/qua.22739

By:

Hasanein, Ahmed A.;
Senior, Samir A.

Publication type:

Article

Absorption spectra of azobenzenes simulated with time-dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4224, doi. 10.1002/qua.22910

By:

Jacquemin, Denis;
Preat, Julien;
Perpète, Eric A.;
Vercauteren, Daniel P.;
André, Jean‐Marie;
Ciofini, Ilaria;
Adamo, Carlo

Publication type:

Article

Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4276, doi. 10.1002/qua.22950

By:

Goel, Satyender;
Masunov, Artëm E.

Publication type:

Article

Computational study toward understanding the photodissociation mechanism of sarin.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4410, doi. 10.1002/qua.22990

By:

Xu, Cai‐Xia;
Zuo, Guo‐Min;
Cheng, Zhen‐Xing;
Han, Juan

Publication type:

Article

Ab initio studies of the conformers and conformational distribution of gas-phase N,N-dimethylaminopropanol.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4296, doi. 10.1002/qua.22961

By:

Wang, Kedong;
Zhang, Jicai;
Xu, Guoliang

Publication type:

Article

Meaning of the wave function.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4124, doi. 10.1002/qua.22972

By:

Gao, Shan

Publication type:

Article

Spin-free quantum chemistry: What one can gain from fock's cyclic symmetry.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4042, doi. 10.1002/qua.22943

By:

Luzanov, A. V.

Publication type:

Article

Interaction energy-based drug-receptor interaction study of metal-bicyclam complexes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4174, doi. 10.1002/qua.22983

By:

Singh, R. K.;
Khan, Mohd. Adil

Publication type:

Article

Water chain encapsulated in carbon nanotube revealed by density functional theory.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4465, doi. 10.1002/qua.22994

By:

Wang, Y. J.;
Wang, L. Y.

Publication type:

Article

Structural analysis of sterically hindered 1,4-diols from the naturally occurring lignan hydroxymatairesinol a quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4309, doi. 10.1002/qua.22965

By:

Sandberg, Thomas;
Brusentsev, Yury;
Eklund, Patrik;
Hotokka, Matti

Publication type:

Article

Structure, properties, and nature of the BrF-HX complexes: An Ab initio study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4247, doi. 10.1002/qua.22936

By:

Wu, Junyong

Publication type:

Article

Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4352, doi. 10.1002/qua.22976

By:

Ravi, P.;
Gore, G.M.;
Tewari, Surya P.;
Sikder, A. K.

Publication type:

Article

Applications of automatic differentiation to the time-dependent Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4072, doi. 10.1002/qua.22947

By:

Chou, Chia‐Chun;
Wyatt, Robert E.

Publication type:

Article

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4389, doi. 10.1002/qua.22987

By:

Melendez, F. J.;
Muñoz‐Caro, C.;
Niño, A.;
Sandoval‐Lira, J.;
Rangel‐Huerta, A.

Publication type:

Article

Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4452, doi. 10.1002/qua.22958

By:

Zhang, Hong;
Cheng, Xin‐Lu;
Chiesa, Simone

Publication type:

Article

A DFT/TDDFT study of porphyrazines and phthalocyanine oxo-titanium derivatives as potential dyes in solar cells.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4186, doi. 10.1002/qua.22998

By:

Zarate, Ximena;
Schott, Eduardo;
Arratia‐Pérez, Ramiro

Publication type:

Article

Quantum bifurcation in a coulombic-like potential.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4330, doi. 10.1002/qua.22969

By:

Yang, Ciann‐Dong;
Weng, Hung‐Jen

Publication type:

Article

Book Review.

Published in:

2011

By:

Kryachko, Eugene S.

Publication type:

Book Review

Theoretical studies on the transport property of oligosilane with p- n junction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4214, doi. 10.1002/qua.22723

By:

Zhang, Gui‐Ling;
Yuan, Hong‐Liang;
Zhang, Hui;
Shang, Yan;
Sun, Miao

Publication type:

Article

The reaction mechanism of the gas-phase thermal decomposition kinetics of neopentyl halides: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4011, doi. 10.1002/qua.22899

By:

Mora, José R.;
Márquez, Edgar;
Lezama, Jesus;
Córdova, Tania;
Chuchani, Gabriel

Publication type:

Article

Properties of hydrogen molecular ion with static screened coulomb and exponential cosine screened coulomb potentials.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4288, doi. 10.1002/qua.22960

By:

Ghoshal, Arijit;
Ho, Y. K.

Publication type:

Article

A first-principles investigation of the hydrogen bond interaction and the sensitive characters in cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4457, doi. 10.1002/qua.22971

By:

Chen, Fang;
Cheng, Xin‐Lu

Publication type:

Article

Deletion and contraction identities for the resistance values and the Kirchhoff index.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4030, doi. 10.1002/qua.22942

By:

Cinkir, Zubeyir

Publication type:

Article

Theoretical study on low-lying states of HAlO+ and HOAl+ cations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4373, doi. 10.1002/qua.22982

By:

Li, Wen‐Zuo;
Geng, Fang;
Pei, Yu‐Wei;
Cheng, Jian‐Bo;
Li, Qing‐Zhong;
Gong, Bao‐An

Publication type:

Article

An Ab initio theoretical investigation on the geometrical and electronic structures of BAu n−/0 ( n = 1-4) clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4418, doi. 10.1002/qua.22993

By:

Li, Da‐Zhi;
Li, Si‐Dian

Publication type:

Article

A quantum chemical study on the antioxidant properties of aureusidin and bracteatin.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4483, doi. 10.1002/qua.22964

By:

Kumar, K. Senthil;
Kumaresan, R.

Publication type:

Article

Stable complex C2H4Al4Li3− and its similarity with bicyclo[2.2.0]hex-2-ene: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4241, doi. 10.1002/qua.22935

By:

Satpati, Priyadarshi

Publication type:

Article

The Kernel energy method: Application to graphene and extended aromatics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4150, doi. 10.1002/qua.22975

By:

Huang, Lulu;
Bohorquez, Hugo J.;
Matta, Chérif F.;
Massa, Lou

Publication type:

Article

Classification of partially reflecting surfaces using photodetached electron spectrum.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4067, doi. 10.1002/qua.22946

By:

Afaq, A.;
Ahmad, Iftikhar

Publication type:

Article

Effects of the Au(I)-Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4378, doi. 10.1002/qua.22986

By:

Muñiz, Jesús;
Sansores, Enrique;
Reyes‐nava, J. A.;
Ramos‐sanchez, V.‐H.;
Olea, Alfredo

Publication type:

Article

Development of force field parameters for oxyluciferin on its electronic ground and excited states.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4091, doi. 10.1002/qua.22957

By:

Song, Chang‐Ik;
Rhee, Young Min

Publication type:

Article

Direct MP2 molecular dynamics studies of H atom reaction with CD4 and CH4.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4433, doi. 10.1002/qua.22997

By:

Lu, Peng;
Kuang, Xiao‐Yu;
Li, Hui‐Fang;
Wang, Huai‐Qian

Publication type:

Article

Theoretical study of the kojic acid structure in gas phase and aqueous solution.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4318, doi. 10.1002/qua.22968

By:

Kakkar, Rita;
Singh, Chayannika

Publication type:

Article

Electron smearing in DFT calculations: A case study of doxorubicin interaction with single-walled carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4197, doi. 10.1002/qua.23003

By:

Basiuk, Vladimir A.

Publication type:

Article

Erratum: Interaction of atoms with graphenic-type surfaces for the chemistry of the interstellar medium: New properties of H dimers on the surface.

Published in:

2011

By:

Teillet‐billy, D.;
Rougeau, N.;
Ivanovskaya, V. V.;
Sidis, V.

Publication type:

Erratum

The H-Bond activation mechanism and enantioselectivity in stepwise conjugate amine addition promoted by hydroxyl-thiourea catalyst.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4206, doi. 10.1002/qua.22513

By:

Lu, Nan;
Chen, Dezhan;
Mi, Shizhen;
Zhang, Guiqiu;
Zhang, Honghong

Publication type:

Article

Analysis of pair interaction in a bipolar mesogen 4-(4-hydroxylbutyloxy)-4′-cyano-biphenyl: A comparative study based on semiempirical and DFT methods.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4113, doi. 10.1002/qua.22970

By:

Roychoudhury, Mihir;
Srivastav, Rakesh Kumar

Publication type:

Article

Energies of higher multipole vibrations of fullerenes in a semiclassical approach.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4363, doi. 10.1002/qua.22981

By:

Lamichhane, K.;
Brack, M.;
Winkler, P.

Publication type:

Article

Erratum: The role of the frontier orbitals in acid-base chemistry of organic amines probed by ab initio and chemometric techniques.

Published in:

2011

By:

La Porta, Felipe A.;
Santiago, Regis T.;
Ramalho, Teodorico C.;
Freitas, Matheus P.;
Da Cunha, Elaine F. F.

Publication type:

Erratum

OPAL: A multiscale multicenter simulation package based on MPI-2 protocol.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 15, p. 4020, doi. 10.1002/qua.22916

By:

Cao, Chao;
Chen, Yun‐wen;
Wu, Yuning;
Deumens, Erik;
Cheng, Hai‐Ping

Publication type:

Article