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Physical Chemistry Chemical Physics : PCCP|October 16, 2014
Why is sulfuric acid a much stronger acid than ethanol? Determination of the contributions by inductive/field effects and electron-delocalization effectsKevin Lynch, Adam Maloney, Austin Sowell, et al.The Journal of Chemical Physics|April 8, 2019
A strong dependence of the CH3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysisC J Smith, Anna K Huff, Huaiyu Zhang, et al.Physical Chemistry Chemical Physics : PCCP|January 21, 2021
Metalloradical complex Co-C˙Ph3 catalyzes the CO2 reduction in gas phase: a theoretical studyChuan-Kai Tang, Ya-Zhou Li, Zhong-Jun Zhou, et al.Chemical Communications (Cambridge, England)|July 18, 2012
Is cyclobutadiene really highly destabilized by antiaromaticity?Judy I-Chia Wu, Yirong Mo, Francesco Alfredo Evangelista, et al.The Journal of Physical Chemistry. A|October 23, 2025
Energy Decomposition Analysis of the Activation of CO2 by Frustrated Lewis PairsManoj Wijesingha, Xinru Peng, Nathan Hoang, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|July 20, 2024
Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence-Bond ComputationsXinru Peng, Jiayao Li, Yakun Fan, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 9, 2023
Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2 B2 (SH)2Huaiyu Zhang, Yating Wang, Qingrui Lu, et al.Journal of Molecular Modeling|June 28, 2012
Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics studyMingli Xiang, Yuchun Lin, Gu He, et al.Inorganic Chemistry|October 29, 2025
Distinct Difference in the Geometries of NCCL- Anions (L = N2, CO, CS): A Balance Between π Conjugation and Steric RepulsionJia Wei, Rui Ma, Jinshuai Song, et al.Inorganic Chemistry|February 28, 2024
Conformational Preference of Lithium Polysulfide Clusters Li2S (x = 4-8) in Lithium-Sulfur BatteriesXinru Peng, Jiayao Li, Jingshuang Dang, et al.Pageof 980