Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 8

Results: 14

A theoretical understanding of the energy difference between singlet and triplet states of oligoacene molecules.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 651, doi. 10.1002/qua.25047

By:

Kim, Dongwook

Publication type:

Article

A perspective on the density matrix purification for linear scaling electronic structure calculations.

Published in:

2016

By:

Kim, Jaehoon;
Jung, Yousung

Publication type:

Other

Theoretical chemistry in Korea: Professor Yoon Sup Lee and the early stages of theoretical chemistry in Korea.

Published in:

2016

By:

Yong Lee, Jin;
Jung, Yousung

Publication type:

Editorial

Quantum chemical approaches for controlling and evaluating intramolecular magnetic interactions in organic diradicals.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 578, doi. 10.1002/qua.25060

By:

Cho, Daeheum;
Ko, Kyoung Chul;
Lee, Jin Yong

Publication type:

Article

Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 598, doi. 10.1002/qua.25061

By:

Kim, Minho;
Kim, Won June;
Lee, Eok Kyun;
Lebègue, Sébastien;
Kim, Hyungjun

Publication type:

Article

Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution.

Published in:

2016

By:

Rhee, Young Min;
Park, Jae Woo

Publication type:

Other

Molecular events in the light of strong fields: A light-induced potential scenario.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 608, doi. 10.1002/qua.25066

By:

Chang, Bo Y.;
Sola, Ignacio R.;
Shin, Seokmin

Publication type:

Article

Basics of the time-dependent wave-packet propagation for photodissociations of polyatomic systems.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 634, doi. 10.1002/qua.25088

By:

Baeck, Kyoung Koo

Publication type:

Article

Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 644, doi. 10.1002/qua.25106

By:

Kang, Sungwoo;
Ryu, Seongok;
Choi, Sunghwan;
Kim, Jaewook;
Hong, Kwangwoo;
Kim, Woo Youn

Publication type:

Article

Functional molecules and materials by π-Interaction based quantum theoretical design.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 622, doi. 10.1002/qua.25109

By:

Aliakbar Tehrani, Zahra;
Kim, Kwang S.

Publication type:

Article

Thermodynamics of gas adsorption in MOFs using Ab Initio calculations.

Published in:

2016

By:

Poloni, Roberta;
Kim, Jihan

Publication type:

Other

Cover Image, Volume 116, Issue 8.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. i, doi. 10.1002/qua.25126
Publication type:: Article

Issue information.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. 555, doi. 10.1002/qua.25127
Publication type:: Article

Cover Image, Volume 116, Issue 8.

Published in:: International Journal of Quantum Chemistry, 2016, v. 116, n. 8, p. ii, doi. 10.1002/qua.25126
Publication type:: Article