Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 32

Results: 7

Interplay between Tetrel and Triel Bonds in RC6H4CN...MF3CN...BX3 Complexes: A Combined Symmetry-Adapted Perturbation Theory, Møller-Plesset, and Quantum Theory of Atoms-in-Molecules Study.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2412, doi. 10.1002/jcc.24226

By:

Yourdkhani, Sirous;
Korona, Tatiana;
Hadipour, Nasser L.

Publication type:

Article

Erratum: Properties of Atoms in Electronically Excited Molecules Within the Formalism of TDDFT [J. ComputChem. 2014, 35, 820-828].

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2429, doi. 10.1002/jcc.24224

By:

Sánchez‐Flores, Eric Iván;
Chávez‐Calvillo, Rodrigo;
Keith, Todd A.;
Cuevas, Gabriel;
Rocha‐Rinza, Tomás;
Cortés‐Guzmán, Fernando

Publication type:

Article

Statistical Investigation of Surface Bound Ions and Further Development of BION Server to Include pH and Salt Dependence.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2381, doi. 10.1002/jcc.24218

By:

Petukh, Marharyta;
Zhang, Min;
Alexov, Emil

Publication type:

Article

Comparison of the Accuracy of Periodic Reaction Field Methods in Molecular Dynamics Simulations of a Model Liquid Crystal System.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2406, doi. 10.1002/jcc.24222

By:

Nozawa, Takuma;
Takahashi, Kazuaki Z.;
Narumi, Tetsu;
Yasuoka, Kenji

Publication type:

Article

A CASSCF/CASPT2 Insight into Excited-State Intramolecular Proton Transfer of Four Imidazole Derivatives.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2374, doi. 10.1002/jcc.24216

By:

Li, Yuanyuan;
Wang, Li;
Guo, Xugeng;
Zhang, Jinglai

Publication type:

Article

Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (1010).

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2394, doi. 10.1002/jcc.24219

By:

Hellström, Matti;
Spångberg, Daniel;
Hermansson, Kersti

Publication type:

Article

Prediction of Conformationally Dependent Atomic Multipole Moments in Carbohydrates.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 32, p. 2361, doi. 10.1002/jcc.24215

By:

Cardamone, Salvatore;
Popelier, Paul L. A.

Publication type:

Article

Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 32

Interplay between Tetrel and Triel Bonds in RC<sub>6</sub>H<sub>4</sub>CN...MF<sub>3</sub>CN...BX<sub>3</sub> Complexes: A Combined Symmetry-Adapted Perturbation Theory, Møller-Plesset, and Quantum Theory of Atoms-in-Molecules Study.

Erratum: Properties of Atoms in Electronically Excited Molecules Within the Formalism of TDDFT [J. ComputChem. 2014, 35, 820-828].

Statistical Investigation of Surface Bound Ions and Further Development of BION Server to Include pH and Salt Dependence.

Comparison of the Accuracy of Periodic Reaction Field Methods in Molecular Dynamics Simulations of a Model Liquid Crystal System.

A CASSCF/CASPT2 Insight into Excited-State Intramolecular Proton Transfer of Four Imidazole Derivatives.

Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (1010).

Prediction of Conformationally Dependent Atomic Multipole Moments in Carbohydrates.