Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 4

Results: 31

The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26478

By:

Zhang, Feng‐Yi;
Xu, Hong‐Liang;
Su, Zhong‐Min

Publication type:

Article

Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynes OM3+@GYs− (M = Li, Na, and K).

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26477

By:

Hou, Na;
Du, Fang‐Yue;
Feng, Ran;
Wu, Hai‐Shun;
Li, Zhi‐Ru

Publication type:

Article

Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans‐[Ru(NH3)4(L)(NO)]2+/3+ and [Ru(salen)(L)(NO)]2+/3+ in different charge and spin states.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26476

By:

Silva Rodrigues, Gabriel L.;
Rocha, Willian R.

Publication type:

Article

Theoretical insights into the mechanism of rhodium‐catalyzed, PIII‐directed regioselective CH arylation of indole with anhydride.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26475

By:

Wang, Youjia;
Shi, Yao;
Shao, Jiaxuan;
Deng, Chao

Publication type:

Article

Linear response of the indirect J‐coupling alternation to the energy gap of increasing π‐conjugated oligomers.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26474

By:

Oliveira, João P. C.;
Rivelino, Roberto

Publication type:

Article

Stabilization of the [cyclo‐N5]− anion by Lewis acid‐base interactions.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26473

By:

Wang, Peng;
Wu, Panpan;
Wang, Kun;
Cheng, Longjiu

Publication type:

Article

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26471

By:

Mubarak, Ahmad A.;
Tariq, Saad

Publication type:

Article

Exponentially correlated Hylleraas‐configuration interaction nonrelativistic energy of the 1S ground state of the helium atom.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26470

By:

Sims, James S.;
Padhy, Bholanath;
Ruiz, María Belén

Publication type:

Article

Mechanism and kinetics of the reaction CH3 + CH3CHO: Ab initio semiclassical transition state theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26468

By:

Zokaie, Meymanat;
Hashemi, S. Rasoul;
Saheb, Vahid

Publication type:

Article

Atomic and ionic polarizabilities of B, C, N, O, and F.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26467

By:

Éhn, Ladislav;
Černušák, Ivan

Publication type:

Article

Analogies between the topological insulator phase of 2D Dirac materials and the superradiant phase of atom‐field systems.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26464

By:

Calixto, Manuel;
Romera, Elvira;
Castaños, Octavio

Publication type:

Article

Epoxidation of propylene by hydrogen peroxide catalyzed by the silanol‐functionalized polyoxometalates‐supported ferrate: Electronic structure, bonding feature, and reaction mechanism.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26463

By:

Chu, Yun‐Jie;
Sun, Gang;
Yang, Chun‐Hua;
Chen, Xue‐Mei;
Liu, Chun‐Guang

Publication type:

Article

The generation, stability, and connectivity of small‐sized carbon cages.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26462

By:

Gan, Li‐Hua;
Wang, Chun‐Ru

Publication type:

Article

Localization effect on Rényi complexity of Kratzer potential in the presence of Aharonov‐Bohm field.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26461

By:

Ghosh, Piu;
Nath, Debraj

Publication type:

Article

Angular distributions and critical minima in the elastic scattering of electrons by atomic copper.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26460

By:

Shorifuddoza, M.;
Das, Pretam K.;
Kabir, Raihan;
Haque, A. K. Fazlul;
Uddin, M. Alfaz

Publication type:

Article

Formation and superconducting properties of predicted ternary hydride ScYH6 under pressures.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26459

By:

Wei, Yong Kai;
Jia, Liang Quan;
Fang, Yan Yan;
Wang, Long Jun;
Qian, Zhi Xiu;
Yuan, Jiao Nan;
Selvaraj, Gurudeeban;
Ji, Guang Fu;
Wei, Dong Qing

Publication type:

Article

First‐principle study of doping effects (Ti, Cu, and Zn) on electrochemical performance of Li2MnO3 cathode materials for lithium‐ion batteries.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26458

By:

Moradi, Zahra;
Heydarinasab, Amir;
Pajoum Shariati, Farshid

Publication type:

Article

Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26451

By:

Khrenova, Maria G.;
Levina, Elena O.;
Tsirelson, Vladimir G.

Publication type:

Article

Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26456

By:

Chamkin, Aleksandr A.

Publication type:

Article

Comparative analysis of information measures of the Dirichlet and Neumann two‐dimensional quantum dots.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26455

By:

Olendski, O.

Publication type:

Article

Assessment and development of DFT with the expanded CUAGAU‐2 set of group‐11 cluster systems.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26453

By:

Chan, Bun

Publication type:

Article

First‐principles study of f‐orbital‐dependent band topology of topological rare earth hexaborides.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26452

By:

Majid, Abdul;
Batool, Amber;
Khan, Salah Ud‐Din;
Ahmad, Ashfaq

Publication type:

Article

Europium‐linked structures and electronic properties of nanosize semiconductor EuSin0/− (n = 11‐18) clusters.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26457

By:

Dong, Xueyan;
Cheng, Lin;
Yang, Jucai

Publication type:

Article

End‐substituted thiahelicenes for electronic device applications.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26450

By:

Kumar, Rahul;
Maity, Dilip Kumar

Publication type:

Article

Theoretical investigation on the rhodium‐catalyzed coupling reaction of ketoxime with 1,3‐enynes: [4 + 1] vs [4 + 2] annulation.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26449

By:

Yun, Xiao;
Yu, Zhangyu;
Liu, Tao

Publication type:

Article

Thermochemical spin‐orbit corrections for platinum cation (Pt+).

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26448

By:

Irikura, Karl K.

Publication type:

Article

Atomic Fisher information and entanglement forecasting for quantum system based on artificial neural network and time series model.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26446

By:

Abdel‐khalek, S.;
Alhag, Azhri;
Ragab, Mahmoud;
Abo‐Dahab, S. M.;
Algarni, Ali;
Ahmad, Hijaz

Publication type:

Article

Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn 2 CoSi half‐metallic compound.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26445

By:

On, Vo Van;
Nguyen, Duy Khanh;
Hoat, D. M.;
Ponce‐Pérez, R.;
Rivas‐Silva, J. F.;
H. Cocoletzi, Gregorio

Publication type:

Article

Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26444

By:

Khalil, R. M. Arif;
Hussain, Muhammad Iqbal;
Hussain, Fayyaz;
Rana, Anwar Manzoor;
Murtaza, G.;
Shakeel, Muhammad;
Asif Javed, Hafiz M.

Publication type:

Article

Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26352

By:

Greene‐Diniz, Gabriel;
Muñoz Ramo, David

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26285
Publication type:: Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 4

The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study.

Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynes OM<sub>3</sub><sup>+</sup>@GYs<sup>−</sup> (M = Li, Na, and K).

Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans‐[Ru(NH<sub>3</sub>)<sub>4</sub>(L)(NO)]<sup>2+/3+</sup> and [Ru(salen)(L)(NO)]<sup>2+/3+</sup> in different charge and spin states.

Theoretical insights into the mechanism of rhodium‐catalyzed, P<sup>III</sup>‐directed regioselective CH arylation of indole with anhydride.

Linear response of the indirect J‐coupling alternation to the energy gap of increasing π‐conjugated oligomers.

Stabilization of the [cyclo‐N<sub>5</sub>]<sup>−</sup> anion by Lewis acid‐base interactions.

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO<sub>3</sub>: A DFT study.

Exponentially correlated Hylleraas‐configuration interaction nonrelativistic energy of the <sup>1</sup>S ground state of the helium atom.

Mechanism and kinetics of the reaction CH<sub>3</sub> + CH<sub>3</sub>CHO: Ab initio semiclassical transition state theory study.

Atomic and ionic polarizabilities of B, C, N, O, and F.

Analogies between the topological insulator phase of 2D Dirac materials and the superradiant phase of atom‐field systems.

Epoxidation of propylene by hydrogen peroxide catalyzed by the silanol‐functionalized polyoxometalates‐supported ferrate: Electronic structure, bonding feature, and reaction mechanism.

The generation, stability, and connectivity of small‐sized carbon cages.

Localization effect on Rényi complexity of Kratzer potential in the presence of Aharonov‐Bohm field.

Angular distributions and critical minima in the elastic scattering of electrons by atomic copper.

Formation and superconducting properties of predicted ternary hydride ScYH<sub>6</sub> under pressures.

First‐principle study of doping effects (Ti, Cu, and Zn) on electrochemical performance of Li<sub>2</sub>MnO<sub>3</sub> cathode materials for lithium‐ion batteries.

Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations.

Benchmarking DFT Calculations of <sup>1</sup>H and <sup>13</sup>C Chemical Shifts in Monosubstituted Ferrocenes.

Comparative analysis of information measures of the Dirichlet and Neumann two‐dimensional quantum dots.

Assessment and development of DFT with the expanded CUAGAU‐2 set of group‐11 cluster systems.

First‐principles study of f‐orbital‐dependent band topology of topological rare earth hexaborides.

Europium‐linked structures and electronic properties of nanosize semiconductor EuSi<sub>n</sub><sup>0</sup><sup>/−</sup> (n = 11‐18) clusters.

End‐substituted thiahelicenes for electronic device applications.

Theoretical investigation on the rhodium‐catalyzed coupling reaction of ketoxime with 1,3‐enynes: [4 + 1] vs [4 + 2] annulation.

Thermochemical spin‐orbit corrections for platinum cation (Pt<sup>+</sup>).

Atomic Fisher information and entanglement forecasting for quantum system based on artificial neural network and time series model.

Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn <sub>2</sub> CoSi half‐metallic compound.

Structural, vibrational, mechanical, and optoelectronic properties of LiBH<sub>4</sub> for hydrogen storage and optoelectronic devices: First‐principles study.

Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver.

Issue Information.