Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 15

Results: 9

Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1160, doi. 10.1002/qua.25150

By:

Partovi ‐ Azar, Pouya;
Berg, Matthias;
Sanna, Simone;
Kühne, Thomas D.

Publication type:

Article

Comparison of one-parameter and linearly scaled one-parameter double-hybrid density functionals for noncovalent interactions.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1166, doi. 10.1002/qua.25151

By:

Yu, Feng;
Fu, Ling ‐ Xiao

Publication type:

Article

Order of stabilities in water nanoclusters: Insight from some recent double-hybrid functionals.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1173, doi. 10.1002/qua.25153

By:

Alipour, Mojtaba;
Fallahzadeh, Parisa

Publication type:

Article

Theoretical calculation and prediction for experimental design to obtain spin crossover complexes.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1179, doi. 10.1002/qua.25154

By:

Shahbazi ‐ Raz, Farsheed;
Adineh, Maryam;
Safari, Nasser;
Zahedi, Mansour

Publication type:

Article

About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1187, doi. 10.1002/qua.25155

By:

Finzel, Kati

Publication type:

Article

Theoretical investigation of the interactions between the π-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1138, doi. 10.1002/qua.25147

By:

Brückner, Charlotte;
Walter, Christof;
Engels, Bernd

Publication type:

Article

Thermodynamics of the oxygen evolution electrocatalysis in a functionalized UiO-66 metal-organic frameworks.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1153, doi. 10.1002/qua.25149

By:

Musho, Terence;
Li, Jiangtian;
Wu, Nianqiang

Publication type:

Article

Cover Image, Volume 116, Issue 15.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. i, doi. 10.1002/qua.25185
Publication type:: Article

Issue information.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 15, p. 1133, doi. 10.1002/qua.25186
Publication type:: Article