Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 9

Results: 14

Editorial.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 965, doi. 10.1002/jcc.25794

By:

Mo, Yirong;
Wu, Wei;
Cao, Zexing

Publication type:

Article

Fluxional Bonds in Planar B19−, Tubular Ta@B20−, and Cage‐Like B39−.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 966, doi. 10.1002/jcc.25728

By:

Yan, Miao;
Li, Hai‐Ru;
Zhao, Xiao‐Yun;
Lu, Xiao‐Qin;
Mu, Yue‐Wen;
Lu, Hai‐Gang;
Li, Si‐Dian

Publication type:

Article

Computational insight into excited states of the ring‐opening radicals from the pyrolysis of furan biofuels.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1057, doi. 10.1002/jcc.25594

By:

Li, Yuanyuan;
Gan, Yanzhen;
Cao, Zexing

Publication type:

Article

Calculation of hot spots for protein–protein interaction in p53/PMI‐MDM2/MDMX complexes.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1045, doi. 10.1002/jcc.25592

By:

Huang, Dading;
Qi, Yifei;
Song, Jianing;
Zhang, John Z. H.

Publication type:

Article

Metal‐catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1038, doi. 10.1002/jcc.25591

By:

Wang, Yong‐Heng;
Wu, An‐An;
Tan, Kai;
Lu, Xin

Publication type:

Article

iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1023, doi. 10.1002/jcc.25569

By:

Huang, Chao;
Liu, Wenjian

Publication type:

Article

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1015, doi. 10.1002/jcc.25566

By:

Wang, Changwei;
Danovich, David;
Shaik, Sason;
Wu, Wei;
Mo, Yirong

Publication type:

Article

Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1005, doi. 10.1002/jcc.25561

By:

Xu, Yang;
Bao, Peng;
Song, Kai;
Shi, Qiang

Publication type:

Article

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3).

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 971, doi. 10.1002/jcc.25371

By:

Liang, Yan Ying;
Li, Bo;
Xu, Xuan;
Long Gu, Feng;
Zhu, Chaoyuan

Publication type:

Article

Dynamic relaying properties of a β‐turn peptide in long‐range electron transfer.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 988, doi. 10.1002/jcc.25541

By:

Song, Xiufang;
Zhang, Fengying;
Bu, Yuxiang

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 959, doi. 10.1002/jcc.25410
Publication type:: Article

Cover Image, Volume 40, Issue 9.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 9, p. C1, doi. 10.1002/jcc.25407
Publication type:: Article

Singlet/triplet exciton dissociation and charge recombination in donor‐acceptor ThQs‐C60/PDIxCN2 complexes.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 997, doi. 10.1002/jcc.25560

By:

Zhu, ZhiYe;
Zhao, Yi;
Liang, WanZhen

Publication type:

Article

Construction of direct Z‐Scheme photocatalysts for overall water splitting using two‐dimensional van der waals heterojunctions of metal dichalcogenides.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 980, doi. 10.1002/jcc.25540

By:

Fu, Cen‐Feng;
Zhang, Ruiqi;
Luo, Qiquan;
Li, Xingxing;
Yang, Jinlong

Publication type:

Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 9

Editorial.

Fluxional Bonds in Planar B<sub>19</sub><sup>−</sup>, Tubular Ta@B<sub>20</sub><sup>−</sup>, and Cage‐Like B<sub>39</sub><sup>−</sup>.

Computational insight into excited states of the ring‐opening radicals from the pyrolysis of furan biofuels.

Calculation of hot spots for protein–protein interaction in p53/PMI‐MDM2/MDMX complexes.

Metal‐catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity.

iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT.

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions.

Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor.

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH<sub>3</sub>)<sub>n</sub>](M = Be, Mg and Ca; n = 1–3).

Dynamic relaying properties of a β‐turn peptide in long‐range electron transfer.

Issue Information.

Cover Image, Volume 40, Issue 9.

Singlet/triplet exciton dissociation and charge recombination in donor‐acceptor ThQs‐C<sub>60</sub>/PDIxCN<sub>2</sub> complexes.

Construction of direct Z‐Scheme photocatalysts for overall water splitting using two‐dimensional van der waals heterojunctions of metal dichalcogenides.