Study of the Singlet and the Triplet States of Two ElectronSystems in the First Excited State by Baghdad Science Journal

Subjects: “…"atomic properties/structure, quantum chemistry."…”
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Predicting DNA Reactions with a Quantum Chemistry‐Based Deep Learning Model by Likun Wang, Na Li, Mengyao Cao, Yun Zhu, Xiewei Xiong, Li Li, Tong Zhu, Hao Pei

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Decoding elegant interplay among different stereo-electronic effects due to the ancient prolyl-4-hydroxylation stabilizing collagenous helicity by Ashutosh Joshi, Trayambak Basak, Bhaskar Mondal

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Quantum Tunnelling in Triplet Carbenes Explained by Instanton Theory by Meghna A. Manae, Jeremy O. Richardson

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Role of Hydrogen Transfer and Ionic Bonding on RR, SS and RS Medetomidine Conglomerates/Acids Stability: A Theoretical Study by Vahid Zarei, Nabi Javadi, Zainal Ghahramani, Hossein Fakhraian

Subjects: “…quantum chemistry…”
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Quantum-chemical study of carborane(12) rearrangement mechanisms by A. Yu. Shkulipa, S. P. Knyazev, E. G. Gordeev, A. D. Kirilin

Subjects: “…carboranes(12), deltahedron, thermal isomerization, rearrangements, quantum-chemistry calculations…”
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(Ph3P)4C4P4: Effect of substitution on the Oligomerization of carbon phosphide radicals by Dr. Moritz Scharnhölz, Dr. Jose Juan Gamboa Carballo, Dr. Nils Trapp, Dr. Rene Verel, Dr. Peter Coburger, Prof. Dr. Hansjörg Grützmacher

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Optimization of acid modifier and its effect on the wettability of anthracite coal by Shuangxia Yi, Mei Yuan, Bobo Li, Xiaoyu Hu, Heng Zhang, Zongmian Hou

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Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver by Konstantin M. Makushin, Aleksey K. Fedorov

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LAGNet: better electron density prediction for LCAO-based data and drug-like substances by Konstantin Ushenin, Kuzma Khrabrov, Artem Tsypin, Anton Ber, Egor Rumiantsev, Artur Kadurin

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EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials by Xin Huang, Wen Qian, Jian Liu, Jun-hong Zhou, Chao-yang Zhang

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Kinetic and thermodynamic analysis of hemp oil epoxidation with density functional theory insights into unsaturated fatty acid epoxidation and ring-opening reactions by Elham Nadim, Pavan Paraskar, Hiresh Moradi, Mohammadnabi Hesabi, Yuansong Qiao, Emma J. Murphy, Ian Major

Subjects: “…Computational quantum chemistry…”
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Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary... by Shigeharu Muto, Ayako Furuhama, Mika Yamamoto, Yasuteru Otagiri, Naoki Koyama, Seiji Hitaoka, Yusuke Nagato, Hirofumi Ouchi, Masahiro Ogawa, Kisako Shikano, Katsuya Yamada, Satoshi Ono, Minami Hoki, Fumiya Ishizuka, Soichiro Hagio, Chiaki Takeshita, Hisayoshi Omori, Kiyohiro Hashimoto, Satsuki Chikura, Masamitsu Honma, Kei-ichi Sugiyama, Masayuki Mishima

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Advantages of two quantum programming platforms in quantum computing and quantum chemistry by Pei-Hua Wang, Wei-Yeh Wu, Che-Yu Lee, Jia-Cheng Hong, Yufeng Jane Tseng

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Quantum chemistry modeling of the unimolecular decomposition mechanism and substituent effects of pyrazolo-tetrazine: A case study of BITE-101 by Zi-xuan Yang, Shuang-fei Zhu, Hai Duan, Rui-jun Gou, Yang Liu, Shu-hai Zhang

Subjects: “…Quantum chemistry…”
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Comparison of Physicochemical Properties of All-E and Z-astaxanthin: Experimental and Quantum Chemistry Analysis by LIU Xiaojuan, ZHOU Lesong, CHEN Jialing, KE Liang, FENG Yujie, XIAO Jie, CAO Yong

Subjects: “…astaxanthin; all-e-isomer; z-isomer; physicochemical properties; quantum chemistry…”
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Molecular dynamics study on wettability difference between lignite dust and silica dust by Peng YANG, Yanan WANG, Jie WANG, Hongfu JIA, Lingyun YANG, Dahe YAN, Wengang LI, Zimeng LI

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Theoretical study on the pressure-induced phase transition in vanadium dioxide by A. G. Grebenyuk, V. N. Kaurkovskaya, V. V. Lobanov

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