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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  [1764 journals]
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Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.26938
Issue No: Vol. 123, No. 13 (2023)
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- A study of two‐dimensional coronene fractal structures with
M‐polynomials-
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Authors: Khalil Hadi Hakami; Ali Ahmad, Muhammad Azeem, Sadia Husain, Ali N. A. Koam
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27112
Issue No: Vol. 123, No. 13 (2023)
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- Effects of strain and Li adsorption on the electronic structure and
optical properties of arsenene-
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Authors: Jianlin He; Guili Liu, Xinyue Li, Yao Wang, Guoying Zhang
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27115
Issue No: Vol. 123, No. 13 (2023)
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- Computational study of the atmospheric oxidation and global warming
potential of thionyl fluoride-
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Authors: Keli Gao; Hua Hou, Mi Zhang, Wenjun Zhou, Baoshan Wang
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27113
Issue No: Vol. 123, No. 13 (2023)
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- Atmospheric chemical behaviors of (CF3)2CFCN by density‐functional
theory method: The relationship between electronic structure and
atmosphere lifetime-
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Authors: Wei Liu; Wangchao Dong, Yumei Song, Yiheng Zhao, Panpan Wu, Xin Huang, Kun Wang, Longjiu Cheng
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27114
Issue No: Vol. 123, No. 13 (2023)
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- In silico design of two‐photon fluorescent probes for detecting
nitric oxide-
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Authors: Xiaoting Liu; Ji‐Long Zhang
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27116
Issue No: Vol. 123, No. 13 (2023)
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- Intrinsic magnetism with high critical temperatures and piezoelectricity
in 2D transition metal tetraborides-
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Authors: Yi Sun; Yuanyuan Duan, Xiaoyan Li, Xiaokang Xu, Xiaojing Yao, Siyuan Liu, Huabing Yin, Bing Wang, Yongjun Liu, Xiuyun Zhang
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 13, July 5, 2023.
PubDate: 2023-05-20T06:25:58-07:00
DOI: 10.1002/qua.27117
Issue No: Vol. 123, No. 13 (2023)
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- Investigating the effect of halogens on the electronic and optical
properties of lead‐free double halide perovskites based on CuBi-
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Authors: Tahmineh Khademi; Tayebeh Movlarooy
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-31T12:56:03-07:00
DOI: 10.1002/qua.27139
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- P3CPenT as an organic hole transport layer for perovskite solar cells
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Authors: Grishma Pindolia; Satyam Shinde, Prafulla K. Jha
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-30T05:27:08-07:00
DOI: 10.1002/qua.27149
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- Towards quantum state preparation with materials science: An analytical
review-
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Authors: Vaishali Sood; Rishi Pal Chauhan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-30T05:25:14-07:00
DOI: 10.1002/qua.27148
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- Optical response of position dependent hybrid optomechanical system
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Authors: A. Qayyum; K. Farooq, Hazrat Ali, H. M. Noor ul Huda Khan Asghar, Zaheer Abbas Gilani
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-25T06:08:31-07:00
DOI: 10.1002/qua.27144
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- Theoretical study on the reaction mechanism of a new XLPE insulation
material without cross‐linking byproducts: An alternative to peroxide
cross‐linking-
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Authors: Hui Zhang; Wei Han, Xia Du, Yan Shang, Yang Du, Shuqi Dong, Hongda Yang, Xuan Wang, Qingguo Chen, Zesheng Li
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-24T05:05:26-07:00
DOI: 10.1002/qua.27145
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- Quality testing analysis of Ve‐degree based entropies by using
benzene derivatives-
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Authors: Zhi‐hao Hui; Abdul Rauf, Muhammad Naeem, Adnan Aslam, Areesha Vania Saleem
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-23T05:30:41-07:00
DOI: 10.1002/qua.27146
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- DFT study of electronic and structural properties of single‐walled
gallium nitride nanotubes-
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Authors: Mostafa Shabani; Tayebeh Movlarooy, Saeid Hessami Pilehrood
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-22T05:19:51-07:00
DOI: 10.1002/qua.27141
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- Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported
single‐atom catalysts by first‐principles calculations-
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Authors: Da Cao; Pengcheng Shen, Hui Liu, Jice Li, Zhizhao Zhang, Ying Li
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-16T06:53:25-07:00
DOI: 10.1002/qua.27143
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- Oriented electric field stabilized beryllium dimer
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Authors: Ankur K. Guha
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-16T06:48:54-07:00
DOI: 10.1002/qua.27138
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- Mechanistic and kinetic study of the oxidation of trifluoroacetonitrile by
hydroxyl and oxygen-
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Authors: Mi Zhang; Yafeng Tian, Hua Hou, Baoshan Wang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-16T05:41:44-07:00
DOI: 10.1002/qua.27147
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- Adsorption properties of black phosphorene for actinides U, Th, and Pu: A
first‐principles study-
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Authors: Feihong Wu; Xian Tang, Guodong Cheng, Jie Tan, Yang Zhang, Nan Zhou, Jinting Liang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-15T06:14:23-07:00
DOI: 10.1002/qua.27140
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- Magneto‐structural correlations of oximato‐bridged dinuclear
copper(II) complex: A theoretical perspective-
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Authors: Shuchang Luo; Ting Tu, Zhuo Chen, Yong Zhong, Jun Xu, Shaolei Lu, Xiaoyuan Sun
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-05-12T05:55:51-07:00
DOI: 10.1002/qua.27142
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- Theoretical study on initial decomposition paths of several
[5,6,5]‐tricyclic, [5,7,5]‐tricyclic and [5,8,5]‐tricyclic
heterocyclic energetic materials based on fused ring-
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Authors: Fangjian Shang; Ting Wang, Hua Xue, Yinhua Ma
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-28T05:58:53-07:00
DOI: 10.1002/qua.27137
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- Linear versus cubic regression models for analyzing generalized reverse
degree based topological indices of certain latest corona treatment drug
molecules-
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Authors: Micheal Arockiaraj; A. Berin Greeni, AR. Abul Kalaam
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-28T05:04:27-07:00
DOI: 10.1002/qua.27136
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- Theoretical study on the electronic properties and quantum capacitance of
Zr2CO2 MXene with atomic swap-
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Authors: She‐Hui Yin; Xing‐Hao Cui, Xiao‐Hong Li, Shi‐Jie Wang, Rui‐Zhou Zhang, Hong‐Ling Cui, Hai‐Tao Yan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-27T07:39:33-07:00
DOI: 10.1002/qua.27135
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- Mechanism of ring‐opening polymerization of l‐lactide by lanthanide
aryloxide: A theoretical study on the effect of the aryloxide ligands on
the process-
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Authors: Wijitra Meelua; Tanchanok Wanjai, Tatiya Chokbunpiam, Jitrayut Jitonnom
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-13T03:44:55-07:00
DOI: 10.1002/qua.27134
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- General expressions of molecular multicenter integrals for
Slater‐type orbitals-
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Authors: Tao Yu; Yitao Si, Jiancheng Zhou
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-13T03:38:36-07:00
DOI: 10.1002/qua.27128
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- Topological indices and entropy of twisted cylinder‐nonorientable
hexagonal Mobius strip-
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Authors: Muhammad Qasim; Hani Shaker, Mian Muhammad Zobair
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-13T02:14:42-07:00
DOI: 10.1002/qua.27127
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- Predictive ability of physicochemical properties of antiemetic drugs using
degree‐based entropies-
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Authors: Zhi‐hao Hui; Muhammad Naeem, Abdul Rauf, Adnan Aslam
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-11T12:00:00-07:00
DOI: 10.1002/qua.27131
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- The optoelectronic application of CsSnI3 upon substitution with Pb: A DFT
approach-
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Authors: A. A. Mubarak; Saad Tariq
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-07T08:44:13-07:00
DOI: 10.1002/qua.27133
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- Reaction mechanism between Gen (n = 2–5) clusters and single water
molecule based on density functional theory-
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Authors: Leilei Tang; Shunping Shi, Yong Song, Zhanjiang Duan, Jing Jiang, Kai Diao, Jiabao Hu, Deliang Chen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-07T08:14:08-07:00
DOI: 10.1002/qua.27132
-
- Adaptive basis sets for practical quantum computing
-
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Authors: Hyuk‐Yong Kwon; Gregory M. Curtin, Zachary Morrow, C. T. Kelley, Elena Jakubikova
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-05T05:18:35-07:00
DOI: 10.1002/qua.27123
-
- First‐principles study on the CH4 adsorption performance of
Mn‐modified N‐doped graphdiyne-
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Authors: Zhiwei Chen; Qiuyu Zhao, Yuhong Chen, Jialin Sun, Meiling Zhang, Cuicui Sang, Cairong Zhang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-04-03T08:14:20-07:00
DOI: 10.1002/qua.27130
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- Structural, electronic, magnetic, and optical properties of MFe2O4
(M = Ni, Fe, Co) spinel ferrites: A density functional theory study-
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Authors: Hafiza Benish Munawar; Abid Hussain, Soumaya Gouadria, Shahzadi Noreen, Nazia Bibi, Amna Tariq, Muhammad Bilal Tahir, Jalil Ur Rehman, Saira Arshad, H. Elhosiny Ali
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-31T12:00:00-07:00
DOI: 10.1002/qua.27124
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- Local reactivity descriptors of the important atoms in chelotropic
reactions provide insight into their global variants along the reaction
path-
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Authors: Jesús Sánchez‐Márquez; Himangshu Mondal, Shanti Gopal Patra, Alejandro Morales‐Bayuelo, Pratim Kumar Chattaraj
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-29T06:10:36-07:00
DOI: 10.1002/qua.27129
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- Thermal isomerization of phenylazoindoles: Inversion or rotation' That
is the question-
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Authors: Lea Hegedüsová; Rastislav KuteI', Miroslav Medved', Lukáš Félix Pašteka, Marek Cigáň, Šimon Budzák
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-27T09:25:39-07:00
DOI: 10.1002/qua.27120
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- Proton absorption and penetration behaviors in Pt‐supported graphene
-
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Authors: Xin Xiang; Jingwen Ba, Lang Liu
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-27T02:03:09-07:00
DOI: 10.1002/qua.27126
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- Studies of molecular dissociation by means of restricted and unrestricted
-
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Authors: Javier Garcia; Ofelia B. Oña, Alicia Torre, Luis Lain, Diego R. Alcoba, Gustavo E. Massaccesi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-27T02:03:07-07:00
DOI: 10.1002/qua.27119
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- Structure and thermodynamic properties of adducts based on cucurbit[6]uril
and Fe(III)/Fe(II) aqua complexes: A DFT examination-
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Authors: A. N. Masliy; T. N. Grishaeva, A. M. Kuznetsov
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-24T04:54:30-07:00
DOI: 10.1002/qua.27125
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- Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2
and C2Au4-
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Authors: Dávid Vrška; Pavel Neogrády, Vladimir Kellö, Miroslav Urban, Michal Pitoňák
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-24T04:40:33-07:00
DOI: 10.1002/qua.27122
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- Exploration of the binding of antifungal drugs to human P450 2C9 based on
docking and molecular dynamics simulation-
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Authors: Juan Cai; Rongwei Shi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-24T03:58:14-07:00
DOI: 10.1002/qua.27121
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- Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture
toughness and thermal conductivity-
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Authors: Bo Li; Ancang Yang, Mingjun Peng, Yonghua Duan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-23T09:54:29-07:00
DOI: 10.1002/qua.27118
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- Advances and critical assessment of machine learning techniques for
prediction of docking scores-
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Authors: Lukas Bucinsky; Marián Gall, Ján Matúška, Michal Pitoňák, Marek Štekláč
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-03-11T10:59:43-08:00
DOI: 10.1002/qua.27110
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- Limonene: A scented and versatile tropospheric free radical deactivator
-
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Authors: Misaela Francisco‐Márquez; Annia Galano
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-02-16T02:53:55-08:00
DOI: 10.1002/qua.27103
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- A theoretical adsorption study of the inner‐core and outer‐core
hydrated alkali metal cation–circumcoronene complexes-
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Authors: Ivelina Georgieva; Daniel Tunega, Adelia J. A. Aquino, Hans Lischka
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2023-02-13T04:44:52-08:00
DOI: 10.1002/qua.27100
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