International Journal of Quantum Chemistry
Latest Publications

TOTAL DOCUMENTS

16710

(FIVE YEARS 961)

H-INDEX

128

(FIVE YEARS 9)

Published By Wiley (John Wiley & Sons)

1097-461x, 0020-7608

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

The effects of polar solvents on structural, electronic, and optical properties of organic dyes

International Journal of Quantum Chemistry ◽

10.1002/qua.26876 ◽

2022 ◽

Author(s):

Abdul Majid ◽

Saba Kiran ◽

Qurat‐ul‐Ain Sandhu ◽

Salahuddin Khan ◽

Shaukat Khan

Keyword(s):

Optical Properties ◽

Organic Dyes ◽

Polar Solvents ◽

Electronic And Optical Properties

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Cover Image, Volume 122, Issue 4

International Journal of Quantum Chemistry ◽

10.1002/qua.26698 ◽

2022 ◽

Vol 122 (4) ◽

Author(s):

Chérif F. Matta ◽

Lou Massa

Keyword(s):

Cover Image ◽

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Issue Information

International Journal of Quantum Chemistry ◽

10.1002/qua.26697 ◽

2022 ◽

Vol 122 (4) ◽

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A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

International Journal of Quantum Chemistry ◽

10.1002/qua.26877 ◽

2022 ◽

Author(s):

Abdul Majid ◽

Hajra Kanwal ◽

Salahuddin Khan ◽

Shaukat Khan

Keyword(s):

Density Functional Theory ◽

Silicon Carbide ◽

Transition Metals ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Viability of half‐sandwich complex of heavier group‐14 elements ( SiPb ) with neutral Be 3 ring and its potential application as H 2 storage material

International Journal of Quantum Chemistry ◽

10.1002/qua.26878 ◽

2022 ◽

Author(s):

Amlan J. Kalita ◽

Priyanka Dutta ◽

Farnaz Yashmin ◽

Ritam R. Borah ◽

Rinu P. Deka ◽

...

Keyword(s):

Potential Application ◽

Storage Material ◽

Group 14 ◽

Sandwich Complex ◽

Group 14 Elements ◽

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Sustainable packaging of quantum chemistry software with the Nix package manager

International Journal of Quantum Chemistry ◽

10.1002/qua.26872 ◽

2022 ◽

Author(s):

Markus Kowalewski ◽

Phillip Seeber

Keyword(s):

Quantum Chemistry ◽

Sustainable Packaging

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An assessment of long‐range corrected density functional approximations in the calculation of the reduction potentials of Ni( S 2 C 2 H 2 ) 2 , Ni( Se 2 C 2 H 2 ) 2 , Ni( S 2 C 2 H 2 )( N 2 C 2 H 4 ), and Ni( Se 2 C 2 H 2 )( N 2 C 2 H 4 ) complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.26874 ◽

2022 ◽

Author(s):

Jesse B. Elder ◽

Eric A. C. Bushnell

Keyword(s):

Density Functional ◽

Reduction Potentials

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CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

International Journal of Quantum Chemistry ◽

10.1002/qua.26873 ◽

2021 ◽

Author(s):

Mehdi D. Esrafili ◽

Farzad Arjomandi Rad

Keyword(s):

Co Oxidation ◽

First Principles ◽

Doped Zno ◽

Zno Nanoclusters

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A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti 2 RuPtSb 2 double half‐Heusler

International Journal of Quantum Chemistry ◽

10.1002/qua.26875 ◽

2021 ◽

Author(s):

Youcef Rached ◽

Messaoud Caid ◽

Mostefa Merabet ◽

Salaheddine Benalia ◽

Habib Rached ◽

...

Keyword(s):

Physical Properties ◽

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Molecular representations for machine learning applications in chemistry

International Journal of Quantum Chemistry ◽

10.1002/qua.26870 ◽

2021 ◽

Author(s):

Shampa Raghunathan ◽

U. Deva Priyakumar

Keyword(s):

Machine Learning ◽

Machine Learning Applications

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