Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 10

Results: 12

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26227
Publication type:: Article

Cover Image, Volume 120, Issue 10.

Published in:: International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26224
Publication type:: Article

Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26219

By:

Zhou, Yunxuan;
Liu, Qianli;
Hu, Mingyu;
Xu, Gengsen;
Xu, Ruiju;
Chong, Xiaoyu;
Feng, Jing

Publication type:

Article

Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26179

By:

Daengngern, Rathawat;
Kobayashi, Osamu;
Kungwan, Nawee;
Ngaojampa, Chanisorn;
Tachikawa, Masanori

Publication type:

Article

High first‐hyperpolarizabilities of thiobarbituric acid derivative‐based donor‐π‐acceptor nonlinear optical‐phores: Multiple theoretical investigations of substituents and conjugated bridges effect.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26176

By:

Liu, Yidan;
Yuan, Yizhong;
Tian, Xiaohui;
Yuan, Jianyong;
Sun, Jinyu

Publication type:

Article

Toward the origin of life over feldspar surfaces: Adsorption of amino acids and catalysis of conformational interconversions.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26175

By:

Hu, Qiaoli;
Yun, Jiena;
Yang, Gang

Publication type:

Article

Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX3 halide perovskite.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26172

By:

Ben Sadok, Raouia;
Plugaru, Neculai;
Birsan, Anca;
Kuncser, Victor;
Hammoutène, Dalila

Publication type:

Article

Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26171

By:

Sabagh, Samira;
Izadyar, Mohammad;
Arkan, Foroogh

Publication type:

Article

Do one‐step mechanisms always involve simultaneous evolution of electron density? QTAIM/IQA analysis of the Curtius rearrangement.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26170

By:

López‐Fernández, José L.;
Mosquera, Ricardo A.;
Graña, Ana M.

Publication type:

Article

High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26168

By:

Xiao, Hui;
Fan, Touwen;
Wang, Zhipeng;
Hu, Te;
Tang, Xian;
Ma, Li;
Tang, Pingying

Publication type:

Article

Ternary chalcogenides XGaS2 (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26166

By:

Liu, Yu‐Liang;
Yang, Chuan‐Lu;
Wang, Mei‐Shan;
Ma, Xiao‐Guang;
Yi, You‐Gen

Publication type:

Article

The effect of silicon doping on the geometrical structures, stability, and electronic and spectral properties of magnesium clusters: DFT study of SiMgn (n = 1‐12) clusters.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 10, p. 1, doi. 10.1002/qua.26143

By:

Zhu, Ben‐Chao;
Zhang, Shuai;
Zeng, Lu

Publication type:

Article

Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 10

Issue Information.

Cover Image, Volume 120, Issue 10.

Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations.

Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations.

High first‐hyperpolarizabilities of thiobarbituric acid derivative‐based donor‐π‐acceptor nonlinear optical‐phores: Multiple theoretical investigations of substituents and conjugated bridges effect.

Toward the origin of life over feldspar surfaces: Adsorption of amino acids and catalysis of conformational interconversions.

Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX<sub>3</sub> halide perovskite.

Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells.

Do one‐step mechanisms always involve simultaneous evolution of electron density? QTAIM/IQA analysis of the Curtius rearrangement.

High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO<sub>3</sub> (X = Ca, Sr, Ba, Pb) ceramics under high pressure.

Ternary chalcogenides XGaS<sub>2</sub> (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light.

The effect of silicon doping on the geometrical structures, stability, and electronic and spectral properties of magnesium clusters: DFT study of SiMg<sub>n</sub> (n = 1‐12) clusters.