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International Journal of Quantum Chemistry
Journal Prestige (SJR): 1.003  Citation Impact (citeScore): 3 Number of Followers: 5  Hybrid journal (It can contain Open Access articles)ISSN (Print) 0020-7608 - ISSN (Online) 1097-461X Published by John Wiley and Sons  [1763 journals]
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- Molecular structural characterization of superphenalene and
supertriphenylene-
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Authors: M. Radhakrishnan; Savari Prabhu, Micheal Arockiaraj, M. Arulperumjothi
Abstract: International Journal of Quantum Chemistry, Volume 122, Issue 2, January 15, 2022.
PubDate: 2021-12-07T11:33:21-08:00
DOI: 10.1002/qua.26818
Issue No: Vol. 122, No. 2 (2021)
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- Controlling molecular orientation by laser pulses with two different
envelope shapes-
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Authors: Meiqi Guo; Min Zhou, Shuo Chai, Jie Yu
Abstract: International Journal of Quantum Chemistry, Volume 122, Issue 2, January 15, 2022.
PubDate: 2021-12-07T11:33:21-08:00
DOI: 10.1002/qua.26830
Issue No: Vol. 122, No. 2 (2021)
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- Issue Information
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Abstract: International Journal of Quantum Chemistry, Volume 122, Issue 2, January 15, 2022.
PubDate: 2021-12-07T11:33:21-08:00
DOI: 10.1002/qua.26693
Issue No: Vol. 122, No. 2 (2021)
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- The reaction path of cyclooctatetraene dimerization revisited
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Authors: Lázaro A. M. Castanedo; Chérif F. Matta, Kai E. O. Ylijoki
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-10T11:06:02-08:00
DOI: 10.1002/qua.26866
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- The mechanism of sugar produced from simple glycolaldehyde derivative at
ambient conditions-
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Authors: Yanliang Zhao; Honglei Wang, Naiwei Wu, Junxia Yang, Jikai Sun, Dong Zhai, Weiqiao Deng
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-08T02:59:29-08:00
DOI: 10.1002/qua.26865
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- Exploiting the nearsightedness principle within the framework of the
anti‐Hermitian contracted Schrödinger equation-
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Authors: Eduardo M. Honoré; Elías Ríos, Diego R. Alcoba, Gustavo E. Massaccesi, Alicia Torre, Luis Lain, Ofelia B. Oña
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-07T11:55:23-08:00
DOI: 10.1002/qua.26862
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- Theoretical study on the thermal dissociation of FOX‐7 promoted by
NO2-
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Authors: Qiong Zhu; Panwang Zhou, Jianyong Liu, Shuhui Yin
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-07T09:50:32-08:00
DOI: 10.1002/qua.26864
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- Li4EPc: A metallo‐organic electride comprising metal‐nitrogen
bonds-
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Authors: Arpita Poddar; Pratim Kumar Chattaraj
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-07T05:08:24-08:00
DOI: 10.1002/qua.26856
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- Relating vibrational energy with Kekulé‐ and
Clar‐structure‐based parameters-
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Authors: Slavko Radenković; Izudin Redžepović, Slađana Đorđević, Boris Furtula, Niko Tratnik, Petra Žigert Pleteršek
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-07T04:52:37-08:00
DOI: 10.1002/qua.26867
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- Ability of B12N12 fullerene like nano‐cage for sensing and improving the
antioxidant activity of juglone and its derivative: Density functional
theory investigation-
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Authors: Vincent de Paul Zoua; Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Rahman Abdoul Ntieche
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-06T12:06:31-08:00
DOI: 10.1002/qua.26843
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- Deformations of cyclodextrins and their influence to form inclusion
compounds-
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Authors: Joanatan‐Michael Bautista‐Renedo; Raymundo Hernández‐Esparza, Erick Cuevas‐Yañez, Horacio Reyes‐Pérez, Rubicelia Vargas, Jorge Garza, Nelly González‐Rivas
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-06T07:01:24-08:00
DOI: 10.1002/qua.26859
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- Two projector triple products in quantum crystallography
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Authors: Chérif F. Matta; Lou Massa
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-04T03:54:22-08:00
DOI: 10.1002/qua.26838
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- On computation of entropy measures for phthalocyanines and porphyrins
dendrimers-
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Authors: Shazia Manzoor; Muhammad Kamran Siddiqui, Sarfraz Ahmad
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-03T08:27:30-08:00
DOI: 10.1002/qua.26854
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- Algebraic and complexity‐like properties of Jacobi polynomials: Degree
and parameter asymptotics-
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Authors: Nahual Sobrino; Jesus S.‐Dehesa
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-12-01T03:10:56-08:00
DOI: 10.1002/qua.26858
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- State preparation and evolution in quantum computing: A perspective from
Hamiltonian moments-
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Authors: Joseph C. Aulicino; Trevor Keen, Bo Peng
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-30T06:46:59-08:00
DOI: 10.1002/qua.26853
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- Elucidating the effect of Vx doped LaFe1−xO3 for advanced optical,
spintronic, and thermoelectric devices-
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Authors: A. A. Mubarak; Saad Tariq, B. O. Alsobhi, Farida Hamioud, Ayash O. Alrashdi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-29T10:33:50-08:00
DOI: 10.1002/qua.26850
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- Reactivity of short radicals at the initial stages of radical
polymerization of allyl chloride: Chain growth versus addition to
fullerene-
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Authors: Diana R. Diniakhmetova; Rosa Kh. Yumagulova, Sergey V. Kolesov
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-27T11:14:46-08:00
DOI: 10.1002/qua.26852
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- Quantitative structure–property relationship of Ev‐degree and
Ve‐degree based topological indices with physico‐chemical properties
of benzene derivatives and application-
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Authors: Abdul Rauf; Muhammad Naeem, Saira Usman Bukhari
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-20T10:14:59-08:00
DOI: 10.1002/qua.26851
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- Computing and comparative analysis of topological invariants of
Y‐junction carbon nanotubes-
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Authors: Muhammad Faisal Nadeem; Ayesha Shabbir
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-20T10:01:27-08:00
DOI: 10.1002/qua.26847
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- Anharmonicity in compliance formalism: Potential constants and interaction
coordinates-
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Authors: Dhivya Manogaran; Sadasivam Manogaran
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-20T04:40:34-08:00
DOI: 10.1002/qua.26841
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- Stereo‐dependent dimerization, boiling points, diffusion coefficients,
and dielectric constants of E/Z‐HFO‐1234ze-
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Authors: Xiaoyi Hu; Xiaojuan Yu, Hua Hou, Baoshan Wang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-18T10:29:02-08:00
DOI: 10.1002/qua.26848
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- Development of various methods to the investigation of the spectral
properties and collision dynamics of H‐like ions taking place in dense
and hot plasma environments-
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Authors: Zhan‐Bin Chen; Peng‐Fei Liu, Hua‐Yang Sun, Yue‐Ying Qi, Guo‐Peng Zhao, Xiao‐Zhi Shen, Li‐Guang Jiao, Kun Ma, Kai Wang, Xiang‐Dong Li
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-18T10:24:53-08:00
DOI: 10.1002/qua.26842
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- Platinum(II)‐mediated disulfide/thiolate interconversion in organic
disulfides: Density functional theory thermodynamic study-
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Authors: Alexander I. Petrov; Ilya D. Dergachev
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-18T09:55:37-08:00
DOI: 10.1002/qua.26849
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- Thermal decomposition and fire‐extinguishing mechanism of CF3I: A
combined theoretical and experimental study-
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Authors: Rourou Yu; Wenhao Hu, Xiao Zhang, Xingyu Wang, Zhaoyang Tan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-18T09:50:48-08:00
DOI: 10.1002/qua.26845
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- Investigating the magneto‐electronic, structural, mechanical, and
thermodynamic properties of filled skutterudite NdRu4Sb12 and EuRu4Sb12: A
first‐principles perspective-
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Authors: Pradeep Kumar; Shabir Ahmad Mir, Dinesh C. Gupta
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-18T09:49:25-08:00
DOI: 10.1002/qua.26834
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- Formamidinium dopant effects on double perovskite Cs2AgBiBr6
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Authors: Cai‐Rong Zhang; Hong Chen, Zi‐Jiang Liu, Mei‐Ling Zhang, Wei Wang, You‐Zhi Wu, Hong‐Shan Chen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-17T10:35:24-08:00
DOI: 10.1002/qua.26846
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- Quantitative structure–property relationship of edge weighted and
degree‐based entropy of benzene derivatives-
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Authors: Abdul Rauf; Muhammad Naeem, Adnan Aslam
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-15T04:46:34-08:00
DOI: 10.1002/qua.26839
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- Potential energy surface of the thiophene pentamer and non‐covalent
interactions-
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Authors: Alhadji Malloum; Jeanet Conradie
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-12T02:15:35-08:00
DOI: 10.1002/qua.26840
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- Density functional theory calculation for the electronic properties and
quantum capacitance of pure and doped Zr2CO2 as electrode of
supercapacitors-
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Authors: Shuo Xu; Shi‐Jie Wang, Wan‐Qi Sun, Xiao‐Hong Li, Hong‐Ling Cui
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-11T07:30:36-08:00
DOI: 10.1002/qua.26844
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- Measuring peripherality extent in chemical graphs via graph operations
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Authors: Mahdieh Azari; Nasrin Dehgardi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-06T06:50:28-07:00
DOI: 10.1002/qua.26835
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- Achievement and challenges of the Cuban Science, Technology, and
Innovation System: A perspective on computational science-
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Authors: Jorge Gulín‐González
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-03T12:00:00-07:00
DOI: 10.1002/qua.26837
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- Complex conductivity dependent surface plasmon polaritons at the interface
of metal and silver silica nanocomposites-
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Authors: Kaleem Ullah; Bakht Amin Bacha, Umer Wahid, Arif Ullah, Muhammad Irfan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-02T07:39:44-07:00
DOI: 10.1002/qua.26831
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- Anisotropy in elasticity, sound velocity, thermal conductivity, and
thermodynamics properties of dodecaboride Zr0.5Y0.5B12-
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Authors: Zhang Yongmei; Wang Furong, Wang Xiaona, Zhao Huifang, Zhang Xiuqing, Gao Yanqin
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-02T04:41:10-07:00
DOI: 10.1002/qua.26836
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- Electronic and magnetic properties of one‐dimensional sandwich
transition metal‐anthracene molecular wires-
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Authors: Guang Yang; Huiyang Zhang, Yijun Yang, Yudi Wang, Xinzi Xv, Xinli Zhao, Lijuan Meng, Xiaojing Yao, Xiuyun Zhang, Yongjun Liu
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-11-01T12:01:17-07:00
DOI: 10.1002/qua.26832
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- Dipole transition‐matrix elements and oscillator strengths for the C4+
doubly excited states with Coulomb and screened Coulomb (Debye–Hückel)
potentials-
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Authors: Yang Wang; Baisi Wei, Sabyasachi Kar, Yew Kam Ho
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-29T05:19:40-07:00
DOI: 10.1002/qua.26833
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- Computational insights into the multi‐Diels–Alder reactions of neutral
C60 and its Li+ encapsulated analogue: A density functional theory study-
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Authors: Tamalika Ash; Soumadip Banerjee, Tanay Debnath, Abhijit K. Das
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-23T08:52:27-07:00
DOI: 10.1002/qua.26824
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- Gourava descriptors of multi‐dimensional flat and stable
tri‐hexagonal boron nanotubes-
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Authors: Hani Shaker; Mian Muhammad Zobair, Hafiz Muhammad Asif Mehmood, Mehar Ali Malik
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-21T04:34:02-07:00
DOI: 10.1002/qua.26829
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- Topological index analysis of a class of networks analogous to alicyclic
hydrocarbons and their derivatives-
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Authors: Jia‐Bao Liu; Xin‐Bei Peng, Sakander Hayat
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-19T07:22:05-07:00
DOI: 10.1002/qua.26827
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- Calculation of lattice vibrational and thermal properties of cadmium
sulfide nanocrystal and growth preference of cadmium sulfide powder during
microwave‐hydrothermal process-
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Authors: Jia Fu; Su Chen, Xing Liu
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-16T07:24:42-07:00
DOI: 10.1002/qua.26828
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- Discerning torquoselectivity in a series of cyclobutene ring‐opening
reactions using quantum theory of atoms in molecules and stress tensor-
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Authors: Roya Momen; Alireza Azizi, Alejandro Morales‐Bayuelo, Mehdi Pazhoohesh, Xiaobo Ji
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-09T09:34:10-07:00
DOI: 10.1002/qua.26826
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- New insight into the structural, mechanical, electronic, and thermodynamic
properties of the monoclinic TMAl3‐type aluminides-
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Authors: Yong Pan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-10-02T01:50:00-07:00
DOI: 10.1002/qua.26825
-
- On the inclusion of cusp effects in expectation values with explicitly
correlated Gaussians-
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Authors: Péter Jeszenszki; Robbie T. Ireland, Dávid Ferenc, Edit Mátyus
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-09-23T09:00:59-07:00
DOI: 10.1002/qua.26819
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- Compact representation of generalized molecular polarizabilities and
efficient calculation of polarization energy in an arbitrary electric
field-
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Authors: Krzysztof Wolinski; Peter Pulay
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-08-05T10:53:18-07:00
DOI: 10.1002/qua.26792
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- Multilevel approach to the initial guess for self‐consistent field
calculations-
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Authors: Bence Hégely; Mihály Kállay
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-07-30T11:50:09-07:00
DOI: 10.1002/qua.26782
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- A basis set superposition error‐free second‐order perturbation theory
from Hermitian chemical Hamiltonian approach self‐consistent field
canonic orbitals-
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Authors: Pedro Salvador; István Mayer
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-07-26T11:34:54-07:00
DOI: 10.1002/qua.26777
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- The strength of a chemical bond
-
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Authors: Lili Zhao; Minna Zhi, Gernot Frenking
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-07-15T04:45:44-07:00
DOI: 10.1002/qua.26773
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- The role of quantum chemistry in covalent inhibitor design
-
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Authors: Levente M. Mihalovits; György G. Ferenczy, György M. Keserű
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-07-15T04:00:54-07:00
DOI: 10.1002/qua.26768
-
- The influence of cations on the dipole moments of neighboring polar
molecules-
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Authors: Imre Bakó; Dániel Csókás, István Mayer, Szilvia Pothoczki, László Pusztai
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-06-29T03:48:46-07:00
DOI: 10.1002/qua.26758
-
- Topological aspects of cavity‐induced degeneracies in polyatomic
molecules-
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Authors: Péter Badankó; Otabek Umarov, Csaba Fábri, Gábor J. Halász, Ágnes Vibók
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-06-14T06:50:00-07:00
DOI: 10.1002/qua.26750
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- Isomerism in secondary bonded complexes: Do structural rules apply'
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Authors: M. Esmail Alikhani; Bernard Silvi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-05-29T08:38:19-07:00
DOI: 10.1002/qua.26670
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- Fisher information and density functional theory
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Authors: Ágnes Nagy
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-05-07T03:13:18-07:00
DOI: 10.1002/qua.26679
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- A wavefunction model to chemical bonding
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Authors: Gábor Náray‐Szabó; Paul G. Mezey
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-05-06T02:26:09-07:00
DOI: 10.1002/qua.26686
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- Reverse engineering in quantum chemistry: How to reveal the fifth‐order
off‐diagonal cusp in the one‐electron reduced density matrix without
actually calculating it-
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Authors: Jerzy Cioslowski
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-03-30T03:15:34-07:00
DOI: 10.1002/qua.26651
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- Investigating István Mayer's “improved” definitions of bond orders
and free valence for correlated singlet‐state wave functions-
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Authors: David L. Cooper; Robert Ponec, Peter B. Karadakov
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2021-01-29T12:00:00-08:00
DOI: 10.1002/qua.26612
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