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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 RedonJournal of Computational Chemistry|October 31, 2012
Conventional strain energies of azetidine and phosphetane: can density functional theory yield reliable results?Shelley A Smith, Karen E Hand, Melissa L Love, et al.Journal of Computational Chemistry|October 31, 2012
Comparison of two simulation methods to compute solvation free energies and partition coefficientsLi Yang, Alauddin Ahmed, Stanley I SandlerJournal of Computational Chemistry|October 31, 2012
Solvent-driven symmetry of self-assembled nanocrystal superlattices--a computational studyAnanth P Kaushik, Paulette ClancyPageof 598