Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 13

Results: 9

Remarkable shifts of Csp2‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1387, doi. 10.1002/jcc.25793

By:

Trung, Nguyen Tien;
Khanh, Pham Ngoc;
Carvalho, Alfredo J. Palace;
Nguyen, Minh Tho

Publication type:

Article

Insight into spin–orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1338, doi. 10.1002/jcc.25814

By:

Zhu, Changyan;
Zhang, Xingxing;
Zhang, Min;
Geng, Yun;
Liu, Xingman;
Su, Zhongmin

Publication type:

Article

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1401, doi. 10.1002/jcc.25795

By:

Douglas‐Gallardo, Oscar A.;
Saez, David Adrian;
Vogt‐Geisse, Stefan;
Vöhringer‐Martinez, Esteban

Publication type:

Article

Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D‐/3D‐QSPR modeling.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1374, doi. 10.1002/jcc.25792

By:

Yang, Wenhong;
Ma, Zhifeng;
Yi, Jun;
Ahmed, Sadia;
Sun, Wen‐Hua

Publication type:

Article

Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX)n = 1–4 (M = Li, Na) and their dimers.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1344, doi. 10.1002/jcc.25791

By:

Ariyarathna, Isuru R.;
Miliordos, Evangelos

Publication type:

Article

mHDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1360, doi. 10.1002/jcc.25790

By:

Nguyen, Hieu Thanh;
Mai, Tam Van‐Thanh;
Huynh, Lam Kim

Publication type:

Article

Investigation of two‐dimensional hf‐based MXenes as the anode materials for li/na‐ion batteries: A DFT study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1352, doi. 10.1002/jcc.25789

By:

Yang, Zhifang;
Zheng, Yanping;
Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 13, p. 1333, doi. 10.1002/jcc.25418
Publication type:: Article

Cover Image, Volume 40, Issue 13.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 13, p. C1, doi. 10.1002/jcc.25415
Publication type:: Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 13

Remarkable shifts of C<sub>sp2</sub>‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes.

Insight into spin–orbital interaction using MCSCF method: A special analysis of the <sup>1</sup>Σ<sub>g</sub><sup>+</sup> electronic state in C<sub>2</sub> and the linear polyacetylenic C<sub>4</sub> and C<sub>6</sub>.

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.

Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D‐/3D‐QSPR modeling.

Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX)<sub>n = 1–4</sub> (M = Li, Na) and their dimers.

mHDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons.

Investigation of two‐dimensional hf‐based MXenes as the anode materials for li/na‐ion batteries: A DFT study.

Issue Information.

Cover Image, Volume 40, Issue 13.