Research Articleposted 2025-12-26 10:19:53
Theoretical Research of Substituted Bay Region with Helical Chirality: Structures and Enantiomerization
Huimin Zhou, Yijian Ma, Jiaxin Shi, Na Yang, Chengshuo Shen
Under Revision
at
Research Articleposted 2025-12-19 08:15:42
On the Transferability of purOn the Transferability of pure Electron Correlation of Quantum Topologically defined Molecular Fragments at the CCSD(T) level
Mark Vincent, Paul Popelier
Under Revision
at
Research Articleposted 2025-12-19 04:03:41
Exploration of the eigenvectors of the Localization Delocalization Matrices for TiO2 Finite Cells and Solids: from resonance to QTAIM
Guadalupe Ureiro-Cueto, James S. M. Anderson
Under Review
at
Research Articleposted 2025-11-18 18:26:17
How are valence electrons distributed in hyperlithiated carbon clusters? An answer from the electron localization function topology
Bruno Madebène, Julien Pilmé, Peter Reinhardt, Mohammad Esmaïl Alikhani
Published
at
Research Articleposted 2025-11-18 11:04:52
Comparative Analysis of Molecular Conformers Using Localization–Delocalization Matrices and Frobenius Distance
Robert Mawhinney
Under Revision
at
Research Articleposted 2025-11-14 23:52:26
Tailoring Transition Intensity of Ruthenium(II) Complexes with π-Elongated Phenyl Ligands: Experimental and Computational Insights
Zi Ying Yeoh, Yoshitada Morikawa, Mohammad B. Kassim, Siow-Ping Tan, Mohd Azlan Nafiah, Siew San Tan
Under Review
at
Research Articleposted 2025-10-31 06:50:51
Quantifying Superacidity with Density-Based Reactivity Theory
Yaqin Zheng, Xinyue Zhao, Lei Zeng, Chunying Rong, Shubin Liu
Published
at
Research Articleposted 2025-10-27 11:36:24
Tuning D- π-A Dyes for Peak Performance: A Two-Step Strategy via π-Bridge and Electron Donor Optimization
Kun Wang, Zheng Wei, Yan Cui, Yao Liang, Hualong Tao, Ming He, Teng-Fei Lu, and 1 more authors
Published
at
Research Articleposted 2025-10-27 11:31:55
Mechanistic Insights into (3+2) Cycloaddition of Glutaraldehyde-N-Aryl Nitrone with Cinnamaldehyde: Electron Density, Docking, and Molecular Dynamics Analysis
Raad Nasrullah Salih, Haydar Mohammad-Salim, Muheb Algso
Under Review
at
Research Articleposted 2025-10-16 11:06:32
Computational Study: Antioxidant Activity of Aspulvinone E Toward Hydroperoxyl and Hydroxyl Radicals
Belma Gjergjizi Nallbani, Isa Degirmenci
Under Revision
at