Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 10

Results: 26

Cooperative enhancement of water binding to antiparallel β-sheet models: Analysis by ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1453, doi. 10.1002/qua.24340

By:

Sun, Chang‐Liang;
Jiang, Xiao‐Nan;
Wang, Chang‐ShENg

Publication type:

Article

Studies on some exponential-screened coulomb potentials.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1503, doi. 10.1002/qua.24351

By:

Roy, Amlan K.

Publication type:

Article

On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1568, doi. 10.1002/qua.24362

By:

Koch, Wolfhard H. G.

Publication type:

Article

Binding conformations, QSAR, and molecular design of Alkene-3-quinolinecarbonitriles as Src inhibitors.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1467, doi. 10.1002/qua.24344

By:

ZENg, G. H.;
Fang, D. Q.;
Wu, W. J.;
Zhang, R.;
Xie, W. G.;
Wu, J. H.;
ShEN, Y.

Publication type:

Article

On spin wavefunctions and young orthogonal matrices.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1436, doi. 10.1002/qua.24337

By:

Yurovsky, Vladimir A.

Publication type:

Article

Tensorial green-function theory of atomic-wire T-junction transmission.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1498, doi. 10.1002/qua.24350

By:

Sulston, KENneth W.;
Davison, Sydney G.

Publication type:

Article

Ab initio study of the mechanism of forming a spiro-heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl2SiGe:) and formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1562, doi. 10.1002/qua.24361

By:

Lu, Xiuhui;
Lian, ZhENxia;
Liu, Dongting;
Bao, Weijie

Publication type:

Article

Inside Cover, Volume 113, Issue 10.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. iii, doi. 10.1002/qua.24446
Publication type:: Article

Calculations of dynamic dipole polarizabilities of Li and Na atoms in debye plasma using the model potential technique.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1493, doi. 10.1002/qua.24347

By:

Li, Hua‐Wei;
Kar, Sabyasachi;
Jiang, Pinghui

Publication type:

Article

Pyridine adsorption on small Ni n-cluster ( n = 2,3,4): A study of geometry and electronic structure.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1549, doi. 10.1002/qua.24358

By:

Ghatee, Mohammad Hadi;
Pakdel, Leila

Publication type:

Article

Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of HMX/NTO cocrystal explosive.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1591, doi. 10.1002/qua.24369

By:

Lin, He;
Zhu, Shun‐Guan;
Zhang, Lin;
PENg, Xin‐Hua;
ChEN, PENg‐Yuan;
Li, Hong‐ZhEN

Publication type:

Article

Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1556, doi. 10.1002/qua.24360

By:

Moncada, Félix;
Uribe, Lalita S.;
Romero, Jonathan;
Reyes, Andrés

Publication type:

Article

Understanding the electronic reorganization in the thermal isomerization reaction of trans-3,4-dimethylcyclobutene. Origins of outward Pseudodiradical {2 n + 2π} torquoselectivity.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1534, doi. 10.1002/qua.24354

By:

Morales‐Bayuelo, Alejandro

Publication type:

Article

Cover Image, Volume 113, Issue 10.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. i, doi. 10.1002/qua.24445
Publication type:: Article

Theoretical and experimental studies on solubility and reactivity behavior of lysergol, elymoclavine, and dihydrolysergol.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1427, doi. 10.1002/qua.24335

By:

Rohilla, Mehak;
Goel, Neetu;
Singh, Tej Vir;
VENugopalan, P.;
Kumar, N. V. Suresh;
Tewari, K.

Publication type:

Article

Non-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1584, doi. 10.1002/qua.24368

By:

Becerra, Marcos;
Posligua, Víctor;
Ludeña, Eduardo V.

Publication type:

Article

Theoretical investigation of ytterbium trichelates compounds.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1447, doi. 10.1002/qua.24339

By:

Lakehal, Salima;
Ouddai, Nadia;
Hannachi, Douniazed;
Bououdina, Mohmed

Publication type:

Article

Erratum: DFT in a nutshell.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1601, doi. 10.1002/qua.24411

By:

Burke, Kieron;
Wagner, Lucas O.

Publication type:

Article

Stationary polarons in discrete molecular chains.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1522, doi. 10.1002/qua.24353

By:

Toprek, Dragan;
Ivić, Zoran;
Kapor, Darko;
Lekić, SretEN

Publication type:

Article

Acetylcholinesterase inhibitors: Modeling potential candidates.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1461, doi. 10.1002/qua.24341

By:

Kiametis, Alessandra S.;
Martins, João B. L.;
Romeiro, Luiz A. S.;
Gargano, Ricardo

Publication type:

Article

Explicit and implicit multi-center integrations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1573, doi. 10.1002/qua.24363

By:

Koch, Wolfhard H. G.

Publication type:

Article

Theoretical investigation of gas phase ethanol-(water) n ( n = 1-5) clusters and comparison with gas phase pure water clusters (water) n ( n = 2-6).

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1511, doi. 10.1002/qua.24352

By:

Han, Guangzhan;
Ding, Yanli;
Qian, Ping;
Zhang, Chao;
Song, Wei

Publication type:

Article

Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1479, doi. 10.1002/qua.24345

By:

Kristyan, Sandor

Publication type:

Article

Erratum: 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. 10, p. 1600, doi. 10.1002/qua.24408

By:

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

Publication type:

Article

Translation of real solid spherical harmonics.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1544, doi. 10.1002/qua.24356

By:

Rico, Jaime Fernández;
López, Rafael;
Ema, Ignacio;
Ramírez, Guillermo

Publication type:

Article

The structure and electronic property of the smallest C20-glycine and Gd-encapsulated C20-glycine derivatives with potentially biological activity.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1440, doi. 10.1002/qua.24338

By:

Cao, Yang;
Wang, Dawei;
Liu, Bin;
Yao, Guijun;
Fu, Yutuo;
Li, Xiaojun;
Bi, ZhENggang

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 10

Cooperative enhancement of water binding to antiparallel β-sheet models: Analysis by ab initio calculations.

Studies on some exponential-screened coulomb potentials.

On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.

Binding conformations, QSAR, and molecular design of Alkene-3-quinolinecarbonitriles as Src inhibitors.

On spin wavefunctions and young orthogonal matrices.

Tensorial green-function theory of atomic-wire T-junction transmission.

Ab initio study of the mechanism of forming a spiro-heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl<sub>2</sub>SiGe:) and formaldehyde.

Inside Cover, Volume 113, Issue 10.

Calculations of dynamic dipole polarizabilities of Li and Na atoms in debye plasma using the model potential technique.

Pyridine adsorption on small Ni <sub>n</sub>-cluster ( n = 2,3,4): A study of geometry and electronic structure.

Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of HMX/NTO cocrystal explosive.

Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters.

Understanding the electronic reorganization in the thermal isomerization reaction of trans-3,4-dimethylcyclobutene. Origins of outward Pseudodiradical {2 n + 2π} torquoselectivity.

Cover Image, Volume 113, Issue 10.

Theoretical and experimental studies on solubility and reactivity behavior of lysergol, elymoclavine, and dihydrolysergol.

Non-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system.

Theoretical investigation of ytterbium trichelates compounds.

Erratum: DFT in a nutshell.

Stationary polarons in discrete molecular chains.

Acetylcholinesterase inhibitors: Modeling potential candidates.

Explicit and implicit multi-center integrations.

Theoretical investigation of gas phase ethanol-(water)<sub> n</sub> ( n = 1-5) clusters and comparison with gas phase pure water clusters (water)<sub> n</sub> ( n = 2-6).

Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy.

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

Translation of real solid spherical harmonics.

The structure and electronic property of the smallest C<sub>20</sub>-glycine and Gd-encapsulated C<sub>20</sub>-glycine derivatives with potentially biological activity.