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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  [1766 journals]
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- Modified explicitly correlated Fock‐space coupled‐cluster method for
modeling confined molecular systems-
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Authors: Aleksandr S. Bedniakov; Denis Bokhan, Dmitrii N. Trubnikov, Yulia V. Novakovskaya
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27010
Issue No: Vol. 123, No. 1 (2022)
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- Constraint‐based analysis of a physics‐guided kinetic energy
density expansion-
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Authors: Bader H. Aldossari; Asem Alenaizan, Abdulaziz H. Al‐Aswad, Fahhad H. Alharbi
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27005
Issue No: Vol. 123, No. 1 (2022)
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- Multipole polarizabilities of spherically confined hydrogen atom and
positronium in screened Coulomb potential-
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Authors: Yu Ying He; Li Guang Jiao, Aihua Liu, Henry E. Montgomery, Yew Kam Ho
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27009
Issue No: Vol. 123, No. 1 (2022)
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- A theoretical investigation of ZnZn and BeBe one electron
bond-
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Authors: Kangkan Sarmah; Amlan J. Kalita, Ankur K. Guha
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27006
Issue No: Vol. 123, No. 1 (2022)
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- Benchmarking PES‐Learn's machine learning models predicting accurate
potential energy surface for quantum scattering-
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Authors: Apoorv Kushwaha; Thogluva Janardhanan Dhilip Kumar
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27007
Issue No: Vol. 123, No. 1 (2022)
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- Si6C18: A bispentalene derivative with two planar tetracoordinate carbons
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Authors: Diego Inostroza; Luis Leyva‐Parra, Osvaldo Yañez, J. César Cruz, Jorge Garza, Víctor García, Venkatesan S. Thimmakondu, Maria L. Ceron, William Tiznado
Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.27008
Issue No: Vol. 123, No. 1 (2022)
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- Issue Information
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Abstract: International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
PubDate: 2022-11-19T10:22:24-08:00
DOI: 10.1002/qua.26926
Issue No: Vol. 123, No. 1 (2022)
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- SVECV‐f12: A composite scheme for accurate and cost‐effective
evaluation of reaction barriers. II. Benchmarking using Karton's BH28
barrier heights database-
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Authors: Martina Kieninger; Oscar N. Ventura
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-09T08:11:26-08:00
DOI: 10.1002/qua.27069
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- Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar
Cell sensitizers: A density functional theory‐based investigation-
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Authors: Vandana Kumari Shukla; Suryapratap J. Sharma, Nagaiyan Sekar
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-07T01:22:14-08:00
DOI: 10.1002/qua.27065
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- Interference in photo‐detachment of triatomic negative ion near a
hard reflecting surface-
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Authors: Farooq Khan; Habib U. Rehman, Syed M. Asif, Muhammad Abbas Khan, Muhammad Aslam Khan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-03T08:35:42-08:00
DOI: 10.1002/qua.27054
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- Quantum chemical modeling of electron‐deficient hollow TlkPb12–k and
TlkBi20–k shells and related endohedral complexes (k = 1; 2)-
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Authors: Sergey G. Semenov; Marina E. Bedrina, Vladimir A. Klemeshev, Anatoly V. Titov
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-03T08:29:35-08:00
DOI: 10.1002/qua.27046
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- Capturing experimental properties in computationally efficient faceted
titania nanoparticle models-
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Authors: Gil M. Repa; Lisa A. Fredin
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-01T02:17:10-08:00
DOI: 10.1002/qua.27062
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- DFT study of enhancement in nonlinear optical response of exohedrally and
endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane-
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Authors: Amina Rafique; Hadia Maqbool, Rao Aqil Shehzad, Ijaz Ahmad Bhatti, Khurshid Ayub, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-12-01T02:15:46-08:00
DOI: 10.1002/qua.27060
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- Structure–aromaticity–reactivity relationship of one‐ and
two‐dimensional polyaromatic hydrocarbons and polyborazines-
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Authors: Ziyi Liu; Qiang Zhou, Lihan Zhu, Dongqi Wang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-30T09:40:20-08:00
DOI: 10.1002/qua.27064
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- Comparative QSAR modeling of 2‐phenylindol derivatives for predicting
the anticancer activity using genetic algorithm multiple linear regression
and back‐propagation‐artificial neural network techniques-
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Authors: Samira Bahrami; Fatemeh Shafiei, Azam Marjani, Tahereh Momeni Isfahani
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-30T08:35:44-08:00
DOI: 10.1002/qua.27057
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- Benchmarking quantum chemistry compound methods for the
temperature‐dependent thermochemical data of SixHy and SixFy series-
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Authors: Junjiang Guo; Shiyun Tang, Lijun Chen, Deju Wei, Anjiang Tang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-30T08:20:23-08:00
DOI: 10.1002/qua.27063
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- A study of two‐dimensional single atom‐supported MXenes as hydrogen
evolution reaction catalysts using density functional theory and machine
learning-
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Authors: Hongxing Liang; Peng‐Fei Liu, Min Xu, Haotong Li, Edouard Asselin
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-28T05:15:48-08:00
DOI: 10.1002/qua.27055
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- Study on macroscopic thermodynamic properties of ClO molecule based on the
improved Hulburt–Hirschfelder potential energy function-
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Authors: Qunchao Fan; Lin Wen, Jun Jian, Zhixiang Fan, Huidong Li, Jia Fu, Jie Ma, Feng Xie
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-26T02:19:40-08:00
DOI: 10.1002/qua.27053
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- Structural stability, elasticity and minimum thermal conductivity of
M‐doped Mg17Al12 (M = Ga, In, Ge, Sn, Pb) compounds: A
first‐principles predictions-
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Authors: Yuan Sun; Ancang Yang, Yonghua Duan, Huarong Qi, Mingjun Peng, Li Shen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-25T06:11:16-08:00
DOI: 10.1002/qua.27061
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- Ab – initio study on the stability and electronic property of graphene
nanosheets: Applications to batteries-
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Authors: Naveena Paramasivam; Anandan Sambandam, Baskaran Natesan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-25T06:05:31-08:00
DOI: 10.1002/qua.27059
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- Structural, electronic, and nonlinear optical properties of small silver
clusters doped graphyne and pyrazine‐modified graphyne: A computational
and comparative study-
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Authors: Na Hou; Xiao‐Hui Fang, Ting‐Ting Liu
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-25T06:01:07-08:00
DOI: 10.1002/qua.27048
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- Modeling interactions between trypanothione and antimony‐oxide
clusters-
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Authors: Hassan Rabaâ; Andriy Grafov, Dage Sundholm
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-22T04:58:30-08:00
DOI: 10.1002/qua.27056
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- A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for
efficient hydrogen storage-
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Authors: Dongjie Shi; Youxuan Ni, Geng Li, Zhenhua Yan, Qing Zhao, Weiwei Xie, Xiangfei Meng, Jun Chen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-22T04:41:23-08:00
DOI: 10.1002/qua.27058
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- Quantum information of the modified Mobius squared plus Eckart potential
-
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Authors: Ifeanyi J. Njoku; Emeka Onyeocha, Chibueze P. Onyenegecha, Modestus Onuoha, Eugene K. Egeonu, Placid Nwaokafor
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-21T04:49:13-08:00
DOI: 10.1002/qua.27050
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- Density functional theory study of the enhancement of quantum capacitance
of graphene by phosphorous doping-
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Authors: Babita Rani; Vladimir Bubanja, Vijay K. Jindal
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-21T04:27:18-08:00
DOI: 10.1002/qua.27052
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- Electron density and its reduced density gradient in the study of
π–π interactions-
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Authors: Daniela Morales‐Pumarino; José E. Barquera‐Lozada
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-21T03:50:52-08:00
DOI: 10.1002/qua.27051
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- A recursive formulation of one‐electron coupling coefficients for
spin‐adapted configuration interaction calculations featuring many
unpaired electrons-
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Authors: Mihkel Ugandi; Michael Roemelt
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-21T03:11:23-08:00
DOI: 10.1002/qua.27045
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- Isobaric molar heat capacity model for the improved Tietz potential
-
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Authors: Edwin S. Eyube; Paul P. Notani, Yabwa Dlama, Ekwevugbe Omugbe, Clement A. Onate, Ituen B. Okon, George G. Nyam, Yakubu Y. Jabil, Musa M. Izam
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-18T01:31:13-08:00
DOI: 10.1002/qua.27040
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- Molecular stacking pattern effects in heterojunction of D18:Y6 organic
solar cell-
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Authors: Miao Zhao; Cai‐Rong Zhang, Mei‐Ling Zhang, Xiao‐Meng Liu, Ji‐Jun Gong, Zi‐Jiang Liu, Yu‐Hong Chen, Hong‐Shan Chen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-16T01:21:44-08:00
DOI: 10.1002/qua.27047
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- Chemical mechanism and atmospheric degradation of C4F9N initiated by OH
radical: Ab initio kinetic exploration-
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Authors: Jun Zhao; Yongjin Wang, Biao Zhou, Huiting Bian
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-14T11:47:31-08:00
DOI: 10.1002/qua.27049
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- DFT + U calculations of structural, magnetic, and electrochemical
properties and Na+ diffusion barrier in the O3‐phase of NaTm0.5Ni0.5O2
(Tm = Ti, Mn)-
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Authors: Rahul Kumar; Abhijit Chatterjee
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-14T11:09:01-08:00
DOI: 10.1002/qua.27044
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- Cellmetry: A first‐principle pKa determination by plane‐wave
functions-
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Authors: Mihály Purgel; Jan Heinrich Schuur
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-14T10:26:07-08:00
DOI: 10.1002/qua.27042
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- Quantum Monte Carlo: Reduction of time‐step error with the wave
function correction method-
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Authors: Hae‐Won Kim; James B. Anderson
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-14T09:59:48-08:00
DOI: 10.1002/qua.27041
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- Few electron systems confined in Gaussian potential wells and connection
to Hooke atoms-
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Authors: Xabier Telleria‐Allika; Jose M. Mercero, Jesus M. Ugalde, Xabier Lopez, Jon M. Matxain
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-12T11:12:03-08:00
DOI: 10.1002/qua.27043
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- Kirchhoff index and complexity of linear Möbius and cylinder
octagonal‐quadrilateral networks with respect to Laplacians-
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Authors: Lu‐Lu Fang; Jia‐Bao Liu, Qian Zheng, Xin‐Bei Peng
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-10T10:45:47-08:00
DOI: 10.1002/qua.27037
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- Unveiling the zwitterionic and stepwise mechanism for the domino reactions
of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines-
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Authors: Mina Haghdadi; Mahshid Hamzehloueian
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-09T04:59:48-08:00
DOI: 10.1002/qua.27038
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- Open‐circuit voltage loss and dielectric constants as new descriptors in
machine learning study on organic photovoltaics-
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Authors: Bing Yang; Cai‐Rong Zhang, Yu Wang, Miao Zhao, Hai‐Yuan Yu, Zi‐Jiang Liu, Xiao‐Meng Liu, Yu‐Hong Chen, You‐Zhi Wu, Hong‐Shan Chen
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-09T04:47:43-08:00
DOI: 10.1002/qua.27039
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- Quantitative structure–properties relationship analysis of
Eigen‐value‐based indices using COVID‐19 drugs structure-
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Authors: Abdul Rauf; Muhammad Naeem, Asia Hanif
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-11-03T01:14:50-07:00
DOI: 10.1002/qua.27030
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- Blockchain technology in quantum chemistry: A tutorial review for running
simulations on a blockchain-
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Authors: Magnus W. D. Hanson‐Heine; Alexander P. Ashmore
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-30T12:00:00-07:00
DOI: 10.1002/qua.27035
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- Revealing the electronic, optical, elastic, mechanical, anisotropic, and
thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys
via DFT calculations-
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Authors: Melek Güler; Şule Uğur, Gökay Uğur, Emre Güler
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-28T10:17:15-07:00
DOI: 10.1002/qua.27033
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- Can the quasi‐molecule concept help in deciphering planarity' The
case of polycyclic aromatic hydrocarbons-
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Authors: António J. C. Varandas
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-28T10:05:30-07:00
DOI: 10.1002/qua.27036
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- Theoretical study of the mechanism and kinetics of the atmospheric
reaction of acrylic acid with NO3 radical-
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Authors: Jingyu Sun; Weikang Xiao, Yizhen Tang, Yunju Zhang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-28T09:48:44-07:00
DOI: 10.1002/qua.27034
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- Vacuum polarization in uranium
-
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Authors: Alexander Efremov
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-27T10:25:09-07:00
DOI: 10.1002/qua.27029
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- New insights into phosphorus biphilicity: Stereochemistry of monocyclic
aminophosphoranes formation-
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Authors: Alia Mejri; Outaf Fliss, Khaled Essalah, Mohamed Ali Boughdiri, Fabien Picaud, Bahoueddine Tangour, Abdelhamid Sayari
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-27T09:54:22-07:00
DOI: 10.1002/qua.27024
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- A first principle study of pressure‐induced properties of
MoS2–graphene heterostructures-
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Authors: Sarmand Jomaa Maraan; Bahaa M. Ilyas, Anwar M. E. Alfaidhi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-26T09:56:56-07:00
DOI: 10.1002/qua.27027
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- The influence of magnetic and Aharanov–Bohm fields on energy spectra of
diatomic molecules in the framework of the Dirac equation with the
generalized interaction potential-
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Authors: E. M. Khokha; M. Abu‐Shady, T. A. Abdel‐Karim
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-23T12:59:07-07:00
DOI: 10.1002/qua.27031
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- Electronic and optical properties of quaternary selenides for
optoelectronic applications: Insights from DFT+U‐computations-
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Authors: Sikandar Azam; Muhammad Imran, Amin Ur Rahman, Asif Nadeem, Riadh Neffati
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-19T10:34:11-07:00
DOI: 10.1002/qua.27025
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- Efficient excited‐state intramolecular proton transfer in acridone
derivatives—A case study of Paratrimerin C-
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Authors: Thi Le Anh Nguyen; Dinh Hieu Truong, Thi Chinh Ngo, Duy Quang Dao
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-19T10:00:10-07:00
DOI: 10.1002/qua.27032
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- Machine learning approach for the prediction of surface tension of binary
mixtures containing ionic liquids using σ‐profile descriptors-
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Authors: Widad Benmouloud; Cherif Si‐Moussa, Othmane Benkortbi
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-17T12:30:56-07:00
DOI: 10.1002/qua.27026
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- Aufbau principle and singlet‐triplet gap in spherical Hooke atoms
-
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Authors: Xabier Telleria‐Allika; Jesus M. Ugalde, Eduard Matito, Eloy Ramos‐Cordoba, Mauricio Rodríguez‐Mayorga, Xabier Lopez
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-14T04:30:16-07:00
DOI: 10.1002/qua.27019
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- Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with
nickel, Density Functional Theory—Study-
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Authors: Hayam Osman Taha; Atef M. El Mahdy, Fatma El Sayed El Shemy, Mohammed Mohammed Hassan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-11T10:25:13-07:00
DOI: 10.1002/qua.27023
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- The expected values for the Gutman index, Schultz index, and some Sombor
indices of a random cyclooctane chain-
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Authors: Jia‐Bao Liu; Jiao‐Jiao Gu, Kang Wang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-07T04:44:55-07:00
DOI: 10.1002/qua.27022
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- Molecular level investigation on the dispersion of hydrophilic modified
SiO2 nanoparticles in water from a bond energy viewpoint-
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Authors: Nannan Liu; Yan Chen, Changfeng Yu, Dan Wu, Xinglong Chen, Hui Xu, Shuaichen Mu, Qingjie Zhu
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-01T05:43:29-07:00
DOI: 10.1002/qua.27020
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- Iterative quantum phase estimation with variationally prepared reference
state-
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Authors: Dipanjali Halder; V. Srinivasa Prasannaa, Valay Agarawal, Rahul Maitra
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-10-01T05:09:22-07:00
DOI: 10.1002/qua.27021
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- A simple approximate solution for the H3+$$ {\mathrm{H}}_3^{+} $$ ion
-
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Authors: Alejandro Pérez Paz
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-27T12:50:22-07:00
DOI: 10.1002/qua.27015
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- Atomistic simulations of Σ3 [110](111) grain boundary in diamond:
Structure, stability, and properties-
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Authors: Pooja; Ravinder Pawar
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-22T02:14:47-07:00
DOI: 10.1002/qua.27016
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- Exploring of catalytic oxygen reduction reaction activity of lattice
carbons of vanadium and niobium doped nitrogen codoped carbon nanotubes by
density functional theory-
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Authors: Anton V. Kuzmin; Bagrat A. Shainyan
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-22T01:49:57-07:00
DOI: 10.1002/qua.27017
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- In‐silico exploration of noble gas dimer enforced by noncovalent
interaction-
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Authors: Lakhya J. Mazumder; Farnaz Yashmin, Pankaz K. Sharma
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-21T09:44:12-07:00
DOI: 10.1002/qua.27018
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- New insight into the substituent effects on the hydrolytic deamination of
saturated and unsaturated cytosine-
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Authors: Kabir M. Uddin; Md. Saiful Islam, Shahidul M. Islam, Raymond A. Poirier
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-14T12:00:00-07:00
DOI: 10.1002/qua.27014
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- Parameter and q asymptotics of Lq$$ {\mathfrak{L}}_q $$‐norms of
hypergeometric orthogonal polynomials-
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Authors: Nahual Sobrino; Jesus S. Dehesa
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-14T10:14:02-07:00
DOI: 10.1002/qua.27013
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- Theoretical calculation of
nitro‐1‐(2,4,6‐trinitrophenyl)‐1H‐azoles energetic compounds-
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Authors: Zhibin Qi; Yong Lu, Ruijun Gou, Shuhai Zhang
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-07T12:33:53-07:00
DOI: 10.1002/qua.27012
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- Computational design of rasagiline derivatives: Searching for enhanced
antioxidant capability-
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Authors: Miguel Reina; Eduardo Gabriel Guzmán‐López, Annia Galano
Abstract: International Journal of Quantum Chemistry, EarlyView.
PubDate: 2022-09-06T06:10:25-07:00
DOI: 10.1002/qua.27011
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