Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 7

Results: 27

Kinetics and degradation mechanism of atmospheric isoprene (2‐methyl‐1, 3‐butadiene (C5H8)) with chlorine radical and its derivatives—A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26573

By:

Subramani, Mohanapriya;
Rajamani, Akilan;
Shankar, Ramasamy

Publication type:

Article

On the one‐dimensional Morse potential as limit of a class of multiparameter exponential‐type radial potential.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26572

By:

Peña, José Juan;
Morales, Jesús;
García‐Ravelo, Jesús;
Avendaño, Jaime;
García‐Martínez, Jesús

Publication type:

Article

Microsolvation of heavy halides.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26571

By:

Chamorro, Yuly;
Flórez, Edison;
Maldonado, Alejandro;
Aucar, Gustavo;
Restrepo, Albeiro

Publication type:

Article

Electronic structure calculations of compressed Li atom using composite technique under Ritz variational framework.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26570

By:

Saha, Jayanta K.;
Bhattacharyya, Sukhamoy;
Ahmed, Sk. Faruque

Publication type:

Article

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26569

By:

Romanova, Ksenia;
Kremleva, Alena;
Galyametdinov, Yuriy

Publication type:

Article

Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26568

By:

Guan, Meihua;
Ren, Guangmin;
Zhang, Xiaochao;
Zhang, Qirui;
Zhang, Changming;
Li, Rui;
Fan, Caimei

Publication type:

Article

Differentiation of alkyl radicals: A route through chemical graph theory.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26567

By:

Chatterjee, Subhojyoti;
Liu, Fengyi;
Wang, Feng

Publication type:

Article

First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26566

By:

Liu, Lili;
Hu, Lei;
Liu, Shanshan;
Xiong, Jing;
Liao, Qin;
Wen, Yufeng

Publication type:

Article

Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26565

By:

Vashchenko, Alexander V.;
Kuzmin, Anton V.;
Shainyan, Bagrat A.

Publication type:

Article

Optical response of plasma processed quantum dot under the external fields.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26564

By:

Kılıç, Kadir;
Bahar, Mustafa Kemal

Publication type:

Article

Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26563

By:

Sun, Yanan;
Yao, Junfang;
Tang, Yizhen;
Zhang, Yunju;
Wu, Wenzhong;
Sun, Jingyu

Publication type:

Article

Mechanisms for N3 formation in radiated solid nitrogen: Computational predictions including excited electronic states.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26562

By:

Silva, Mateus Xavier;
Belchior, Jadson Cláudio;
Galvão, Breno Rodrigues Lamaghere

Publication type:

Article

The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26561

By:

Li, Junqing;
Kang, Lihua

Publication type:

Article

Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26560

By:

Vassetti, Dario;
Labat, Frédéric

Publication type:

Article

Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26558

By:

Horchani, Ridha;
Jelassi, Haikel;
Ikot, Akpan N.;
Okorie, Uduakobong S.

Publication type:

Article

A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26557

By:

Li, Yan;
Zhang, Zhiqiang

Publication type:

Article

Schrödinger–Pauli theory of electrons: New perspectives.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26556

By:

Sahni, Viraht

Publication type:

Article

Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26555

By:

Büchel, Ralf C.;
Rudolph, Dominik A.;
Frank, Irmgard

Publication type:

Article

Uncommonly accurate energies for the general quartic oscillator.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26554

By:

Okun, Pavel;
Burke, Kieron

Publication type:

Article

Global optimization of chemical cluster structures: Methods, applications, and challenges.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26553

By:

Zhang, Jun;
Glezakou, Vassiliki‐Alexandra

Publication type:

Article

Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various species.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26552

By:

Mondal, Rintu;
Mukhopadhyay, Debasis

Publication type:

Article

Structural, ferroelectric, and optical properties of Bi3+ doped YFeO3: A first‐principles study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26551

By:

Martínez‐Aguilar, Espiridión;
Hmŏk, H'Linh;
Ribas‐Ariño, Jordi;
Siqueiros Beltrones, Jesús María;
Lozada‐Morales, Rosendo

Publication type:

Article

The different resonant modes for the special 2D/1D hybrid structures in the visible‐light region.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26550

By:

Wu, Zhen‐Yu;
Zhang, Hong

Publication type:

Article

Information theory and Wigner crystallization: A model perspective.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26549

By:

Thompson, David C.;
Anderson, James S. M.;
Sen, K. D.

Publication type:

Article

N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26548

By:

Xu, Shaohua;
Qin, Gangqiang;
Jiang, Quan;
Cui, Qianyi;
Du, Aijun;
Zhao, Chongjun;
Sun, Qiao

Publication type:

Article

Cover Image, Volume 121, Issue 7.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26292
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26291
Publication type:: Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 7

Kinetics and degradation mechanism of atmospheric isoprene (2‐methyl‐1, 3‐butadiene (C<sub>5</sub>H<sub>8</sub>)) with chlorine radical and its derivatives—A theoretical study.

On the one‐dimensional Morse potential as limit of a class of multiparameter exponential‐type radial potential.

Microsolvation of heavy halides.

Electronic structure calculations of compressed Li atom using composite technique under Ritz variational framework.

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases.

Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations.

Differentiation of alkyl radicals: A route through chemical graph theory.

First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn<sub>2</sub>NbSi full‐Heusler compound.

Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight.

Optical response of plasma processed quantum dot under the external fields.

Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical.

Mechanisms for N<sub>3</sub> formation in radiated solid nitrogen: Computational predictions including excited electronic states.

The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration.

Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach.

Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator.

A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity.

Schrödinger–Pauli theory of electrons: New perspectives.

Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution.

Uncommonly accurate energies for the general quartic oscillator.

Global optimization of chemical cluster structures: Methods, applications, and challenges.

Study of non‐adiabatic interactions among low‐lying electronic states of HeH<sub>2</sub><sup>+</sup> with its implication in its dissociation into various species.

Structural, ferroelectric, and optical properties of Bi<sup>3+</sup> doped YFeO<sub>3</sub>: A first‐principles study.

The different resonant modes for the special 2D/1D hybrid structures in the visible‐light region.

Information theory and Wigner crystallization: A model perspective.

N<sub>2</sub> electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study.

Cover Image, Volume 121, Issue 7.

Issue Information.