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Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Computational Chemistry|February 23, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA methodYuchen Sun, Tingjun Hou, Xibing He, et al.Journal of Computational Chemistry|November 15, 2022
Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysisCongcong Zhang, Han Bai, Junyuan Hu, et al.Journal of Computational Chemistry|December 10, 2025
Exploring the Chemical Space of Noncovalent Molecular Clusters Using Automated Cluster Building Algorithm and Neural Network PotentialSandip Giri, Anakuthil AnoopJournal of Computational Chemistry|September 11, 2012
An efficient algorithm for complete active space valence bond self-consistent field calculationJinshuai Song, Zhenhua Chen, Sason Shaik, et al.Journal of Computational Chemistry|August 1, 2012
A reliable and efficient first principles-based method for predicting pKa values. 4. Organic basesShuming ZhangJournal of Computational Chemistry|August 1, 2012
Relationship between dye-iodine binding and cell voltage in dye-sensitized solar cells: a quantum-mechanical lookAbu Md Asaduzzaman, Guy A G Chappellaz, Georg SchreckenbachJournal of Computational Chemistry|August 1, 2012
The valence and Rydberg excited states of CH2: a theoretical explorationBu-Tong Li, Zi-Zhang Wei, Hai-Shun WuJournal of Computational Chemistry|August 1, 2012
GPU-accelerated computation of electron transferSiegfried Höfinger, Angela Acocella, Sergiu C Pop, et al.Journal of Computational Chemistry|October 31, 2012
Block-adaptive quantum mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistryMaël Bosson, Sergei Grudinin, Stephane RedonPageof 595