Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 5

Results: 21

Welcome to the 14th International Density Functional Theory Conference.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 619, doi. 10.1002/qua.24236
Publication type:: Article

Cover Image, Volume 113, Issue 5.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. i, doi. 10.1002/qua.24393
Publication type:: Article

Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 656, doi. 10.1002/qua.24030

By:

García De La Vega, J. M.;
San Fabián, J.;
Crespo ‐ Otero, R.;
Suardíaz, R.;
Pérez, C.

Publication type:

Article

DFT calculations of the redox potentials for the nitrosyl complexes [Fe2(μ-RS)2(NO)4] with R = alkyl.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 740, doi. 10.1002/qua.24063

By:

Emel'yanova, Nina S.;
Shestakov, Alexander F.;
Sanina, Nataliya A.

Publication type:

Article

Hartree-Fock calculation for excited states.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 690, doi. 10.1002/qua.24049

By:

Tassi, M.;
Theophilou, Iris;
Thanos, S.

Publication type:

Article

Probing the electronic structure, magnetotropicity, and absorption spectra of benzene trapped by lanthanide monoxides, C6H6···LnO, using DFT methods.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 694, doi. 10.1002/qua.24051

By:

Tsipis, Athanassios;
Gkarmpounis, Dimitrios

Publication type:

Article

Theoretical study of free and encapsulated carboxylic acid and amide dimers.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 734, doi. 10.1002/qua.24062

By:

Tzeli, Demeter;
Petsalakis, Ioannis D.;
Theodorakopoulos, Giannoula;
Ajami, Dariush;
Rebek, Julius

Publication type:

Article

First-principles studies on the impact of proton disorder on physical properties of ice.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 661, doi. 10.1002/qua.24033

By:

Wang, Shaoqing

Publication type:

Article

Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 631, doi. 10.1002/qua.24015

By:

Mineva, Tzonka;
Krishnamurty, Sailaja;
Salahub, Dennis R.;
Goursot, Annick

Publication type:

Article

A DFT study on the standard electrode potentials of 2-substituted imidazoles.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 715, doi. 10.1002/qua.24055

By:

Tugsuz, Tugba

Publication type:

Article

A DFT-based potential energy surface for the H.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 651, doi. 10.1002/qua.24026

By:

Barragán, Patricia;
Prosmiti, Rita

Publication type:

Article

Density functional theory and multicomponent wave functions.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 667, doi. 10.1002/qua.24037

By:

Karwowski, Jacek

Publication type:

Article

Excited and core-ionized state calculations with a local potential expressed in terms of the external potential.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 637, doi. 10.1002/qua.24019

By:

Glushkov, V. N.

Publication type:

Article

Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 723, doi. 10.1002/qua.24059

By:

Uzunova, Ellie L.;
Mikosch, Hans;
St. Nikolov, Georgi

Publication type:

Article

Stability calculations for Eu@C74 isomers.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 729, doi. 10.1002/qua.24061

By:

Uhlík, Filip;
Slanina, Zdeněk;
Lee, Shyi ‐ Long;
Adamowicz, Ludwik;
Nagase, Shigeru

Publication type:

Article

DFT, FT-Raman, FTIR, NMR, and UV-Vis studies of a hetarylazo indole dye.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 683, doi. 10.1002/qua.24043

By:

Çatıkkaş, Berna;
Aktan, Ebru;
Seferoǧlu, Zeynel

Publication type:

Article

Current-density functional theory for a superconductor.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 709, doi. 10.1002/qua.24054

By:

Higuchi, Katsuhiko;
Koide, Kazuki;
Imanishi, Tatsuya;
Higuchi, Masahiko

Publication type:

Article

Inside Cover, Volume 113, Issue 5.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. iii, doi. 10.1002/qua.24394
Publication type:: Article

A natural orbital functional based on an explicit approach of the two-electron cumulant.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 620, doi. 10.1002/qua.24020

By:

Piris, M.

Publication type:

Article

Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 673, doi. 10.1002/qua.24042

By:

Fabiano, E.;
Constantin, Lucian A.;
Della Sala, F.

Publication type:

Article

Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: A case study on MgB2.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 643, doi. 10.1002/qua.24024

By:

Pishtshev, Aleksandr;
Klopov, Mihhail

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 5

Welcome to the 14th International Density Functional Theory Conference.

Cover Image, Volume 113, Issue 5.

Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ<sub>1</sub>.

DFT calculations of the redox potentials for the nitrosyl complexes [Fe<sub>2</sub>(μ-RS)<sub>2</sub>(NO)<sub>4</sub>] with R = alkyl.

Hartree-Fock calculation for excited states.

Probing the electronic structure, magnetotropicity, and absorption spectra of benzene trapped by lanthanide monoxides, C<sub>6</sub>H<sub>6</sub>···LnO, using DFT methods.

Theoretical study of free and encapsulated carboxylic acid and amide dimers.

First-principles studies on the impact of proton disorder on physical properties of ice.

Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study.

A DFT study on the standard electrode potentials of 2-substituted imidazoles.

A DFT-based potential energy surface for the H.

Density functional theory and multicomponent wave functions.

Excited and core-ionized state calculations with a local potential expressed in terms of the external potential.

Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls.

Stability calculations for Eu@C<sub>74</sub> isomers.

DFT, FT-Raman, FTIR, NMR, and UV-Vis studies of a hetarylazo indole dye.

Current-density functional theory for a superconductor.

Inside Cover, Volume 113, Issue 5.

A natural orbital functional based on an explicit approach of the two-electron cumulant.

Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form.

Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: A case study on MgB<sub>2</sub>.