Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 1

Results: 17

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26099
Publication type:: Article

Cover Image, Volume 120, Issue 1.

Published in:: International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26098
Publication type:: Article

Next‐generation quantum theory of atoms in molecules for the S1/S0 conical intersections in dynamics trajectories of a light‐driven rotary molecular motor.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26062

By:

Wang, LiLing;
Azizi, Alireza;
Momen, Roya;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

Effect of dimer formation via hydrogen bonding on static and dynamic nonlinear optical characteristics of chromophores.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26061

By:

Shalin, Nikita I.;
Fominykh, Olga D.;
Balakina, Marina Yu.

Publication type:

Article

Hydrolytic deamination reactions of amidine and nucleobase derivatives.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26059

By:

Uddin, Kabir M.;
Alrawashdeh, Ahmad I.;
Henry, David J.;
Warburton, Peter L.;
Poirier, Raymond A.

Publication type:

Article

Improved multiparameter exponential‐type potential for diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26058

By:

Xie, Bin‐Jie;
Jia, Chun‐Sheng

Publication type:

Article

Role of donor‐acceptor functional groups in N3P3 cyclic‐triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state‐natural orbital for the chemical valence scheme

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26057

By:

Linares‐Flores, Cristian;
Ramirez‐Tagle, Rodrigo;
Rojas‐Poblete, Macarena;
Arratia‐Perez, Ramiro;
Muñoz‐Castro, Alvaro;
Guajardo‐Maturana, Raul

Publication type:

Article

Molecular design of a new family of bridged bis(multinitro‐triazole) with outstanding oxygen balance as high‐density energy compounds.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26056

By:

Xu, Jin;
Wu, Jinting;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

Moving boundary truncated grid method: Multidimensional quantum dynamics.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26055

By:

Lu, Chun‐Yaung;
Lee, Tsung‐Yen;
Chou, Chia‐Chun

Publication type:

Article

Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26054

By:

Oliveira, Marisa C.;
Ribeiro, Renan A. P.;
Longo, Elson;
Bomio, Maurício R. D.;
Motta, Fabiana V.;
Lazaro, Sergio R.

Publication type:

Article

Order in the ground state of a simple cubic dipole lattice in an external field.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26053

By:

Ashhab, Sahel;
Carignano, Marcelo;
Madjet, Mohamed E.

Publication type:

Article

Inverting the external‐potential‐to‐electron density map in systems of electrons by minimization of a least‐squares fit functional for analytic potentials.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26052

By:

Pérez‐Jordá, José M.

Publication type:

Article

Structure and bonding of lanthanide dinitrogen complexes, Ln(N2)1‐8.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26051

By:

Kovács, Attila

Publication type:

Article

One and two body densities for excited states of the helium confined atom.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26048

By:

Luzón, Álvaro;
Buendía, Enrique;
Gálvez, Francisco J.

Publication type:

Article

Theoretical studies of photovoltaic properties of five new silol dithiophene based D2‐A‐D1‐A‐D2 donors.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26047

By:

Xiang, Yunjie;
Peng, Suoping;
Zheng, Shaohui

Publication type:

Article

Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26046

By:

Chi, Zongqing;
Li, Qingzhong;
Li, Hai‐Bei

Publication type:

Article

The heavier pnictogen and chalcogen analogues of isocyanic and cyanic acids and their dimers: A high level ab initio study.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.25989

By:

Zhang, Zhong;
Liu, Chencheng;
Tian, Ge;
Chen, Zuqing;
Pu, Liang;
King, Robert Bruce

Publication type:

Article

Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 1

Issue Information.

Cover Image, Volume 120, Issue 1.

Next‐generation quantum theory of atoms in molecules for the S<sub>1</sub>/S<sub>0</sub> conical intersections in dynamics trajectories of a light‐driven rotary molecular motor.

Effect of dimer formation via hydrogen bonding on static and dynamic nonlinear optical characteristics of chromophores.

Hydrolytic deamination reactions of amidine and nucleobase derivatives.

Improved multiparameter exponential‐type potential for diatomic molecules.

Role of donor‐acceptor functional groups in N<sub>3</sub>P<sub>3</sub> cyclic‐triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state‐natural orbital for the chemical valence scheme

Molecular design of a new family of bridged bis(multinitro‐triazole) with outstanding oxygen balance as high‐density energy compounds.

Moving boundary truncated grid method: Multidimensional quantum dynamics.

Temperature dependence on phase evolution in the BaTiO<sub>3</sub> polytypes studied using ab initio calculations.

Order in the ground state of a simple cubic dipole lattice in an external field.

Inverting the external‐potential‐to‐electron density map in systems of electrons by minimization of a least‐squares fit functional for analytic potentials.

Structure and bonding of lanthanide dinitrogen complexes, Ln(N<sub>2</sub>)<sub>1‐8</sub>.

One and two body densities for excited states of the helium confined atom.

Theoretical studies of photovoltaic properties of five new silol dithiophene based D<sub>2</sub>‐A‐D<sub>1</sub>‐A‐D<sub>2</sub> donors.

Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution.

The heavier pnictogen and chalcogen analogues of isocyanic and cyanic acids and their dimers: A high level ab initio study.