International journal of quantum chemistry

Keyphrases

Publications

volume 123, number 4, 2022

Abdul Rauf, Muhammad Naeem, Asia Hanif
Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure. International journal of quantum chemistry 123 (4) (2022)
Abdul Rauf, Muhammad Naeem, Asia Hanif
Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure. International journal of quantum chemistry 123 (4) (2022)

volume 122, number 17, 2022

Eleftherios I Andritsos, Kevin Rossi
Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches. International journal of quantum chemistry 122 (17) (2022)

volume 122, number 19, 2022

Jiang Bian, Anthony Cruz, Gabriel López-Morales, Anton Kyrylenko, Donna McGregor, Gustavo E López
Understanding Proton Transfer in Non-aqueous Biopolymers based on Helical Peptides: A Quantum Mechanical Study. International journal of quantum chemistry 122 (19) (2022)

2021

Jia-Bao Liu, Micheal Arockiaraj, M Arulperumjothi, Savari Prabhu
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID-19. International journal of quantum chemistry (2021)

2020

Syed Ajaz K Kirmani, Parvez Ali, Faizul Azam
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients. International journal of quantum chemistry (2020)

volume 120, number 8, 2020

Andre Laestadius, Michael Benedicks, Markus Penz
Unique continuation for the magnetic Schrödinger equation. International journal of quantum chemistry 120 (8) (2020)

volume 120, number 6, 2019

Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, Zhu Zou, Wanzhen Liang, Zhibo Yang, Yihan Shao
Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. International journal of quantum chemistry 120 (6) (2019)

volume 116, number 22, 2016

Andrea Salvadori, Gianluca Del Frate, Marco Pagliai, Giordano Mancini, Vincenzo Barone
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data. International journal of quantum chemistry 116 (22) (2016)

volume 115, number 15, 2015

Matteo Piccardo, Julien Bloino, Vincenzo Barone
Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems. International journal of quantum chemistry 115 (15) (2015)

volume 111, number 14, 2010

Ying Guo, Yan-Fang Wang, Sheng-Li Zhang
A novel way to numerically characterize DNA sequences and its application. International journal of quantum chemistry 111 (14) (2010)