Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 19

Results: 12

Challenges in predicting ΔrxnG in solution: Hydronium, hydroxide, and water autoionization.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25703

By:

Dhillon, Shamneet;
East, Allan L. L.

Publication type:

Article

Cover Image, Volume 118, Issue 19.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25815
Publication type:: Article

Pseudo Jahn–Teller origin tracking for symmetry breaking in halogenabenzene: How can a bird fly?

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25704

By:

Wang, Ya;
Liu, Yang;
Zheng, Xiaonan

Publication type:

Article

Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25700

By:

Bhandari, Aashka S.;
Hassan, Walid M. I.;
Al‐Hashimi, Nessreen;
Shibl, Mohamed F.;
Patil, Sunil R.;
Verma, Amit

Publication type:

Article

Effects on the aromatic character of DNA/RNA nucleobases due to its adsorption onto graphene.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25699

By:

Cortés‐Arriagada, Diego;
Ortega, Daniela E.

Publication type:

Article

A vector‐based representation of the chemical bond for the normal modes of benzene.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25698

By:

Huang, Wei Jie;
Azizi, Alireza;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Heme FeSO2− intermediates in sulfite reduction: Contrasts with FeOO2− species from oxygen–oxygen bond activating systems.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25697

By:

Surducan, Mihai;
Brânzanic, Adrian M. V.;
Silaghi‐Dumitrescu, Radu

Publication type:

Article

A simple alternative to the pseudo‐π method.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25696

By:

Szczepanik, Dariusz W.

Publication type:

Article

A scheme of numerical solution for three‐dimensional isoelectronic series of hydrogen atom using one‐dimensional basis functions.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25694

By:

Rahman, Faiz Ur;
Zhao, Rundong;
Sarwono, Yanoar Pribadi;
Zhang, Rui‐Qin

Publication type:

Article

Density functional theory studies on the external OH−‐induced barrierless proton dissociation mechanism for the forced hydrolysis reaction of Al3+(aq).

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25682

By:

Dong, Shaonan;
Shi, Wenjing;
Zhang, Jing;
Bi, Shuping

Publication type:

Article

Fulfilling the 2(N+1)2 Hirsch rule in smaller hollow fullerenes. Evaluation of long‐range magnetic behavior and NMR patterns of C28, , C24N4, and C28H4.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25645

By:

Muñoz‐Castro, Alvaro

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25481
Publication type:: Article

Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 19

Challenges in predicting Δ<sub>rxn</sub>G in solution: Hydronium, hydroxide, and water autoionization.

Cover Image, Volume 118, Issue 19.

Pseudo Jahn–Teller origin tracking for symmetry breaking in halogenabenzene: How can a bird fly?

Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study.

Effects on the aromatic character of DNA/RNA nucleobases due to its adsorption onto graphene.

A vector‐based representation of the chemical bond for the normal modes of benzene.

Heme FeSO<sup>2−</sup> intermediates in sulfite reduction: Contrasts with FeOO<sup>2−</sup> species from oxygen–oxygen bond activating systems.

A simple alternative to the pseudo‐π method.

A scheme of numerical solution for three‐dimensional isoelectronic series of hydrogen atom using one‐dimensional basis functions.

Density functional theory studies on the external OH<sup>−</sup>‐induced barrierless proton dissociation mechanism for the forced hydrolysis reaction of Al<sup>3+</sup>(aq).

Fulfilling the 2(N+1)<sup>2</sup> Hirsch rule in smaller hollow fullerenes. Evaluation of long‐range magnetic behavior and NMR patterns of C<sub>28</sub>, <sub>,</sub> C<sub>24</sub>N<sub>4,</sub> and C<sub>28</sub>H<sub>4</sub>.

Issue Information.