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Journal of Computational Chemistry|August 26, 2018
A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atomsDirkie Myburgh, Stuart von Berg, Jan DillenJournal of Computational Chemistry|May 29, 2014
A comparison of low and high activity precatalysts: do the calculated energy barriers during the self-metathesis reaction of 1-octene correlate with the precatalyst metathesis activity?Frans T I Marx, Johan H L Jordaan, Gerhard Lachmann, et al.Journal of Computational Chemistry|May 29, 2014
Visualizing energy landscapes with metric disconnectivity graphsLewis C Smeeton, Mark T Oakley, Roy L JohnstonJournal of Computational Chemistry|June 18, 2014
Density functional theory study on mechanisms of epoxy-phenol curing reactionMy-Phuong Pham, Buu Q Pham, Lam K Huynh, et al.Journal of Computational Chemistry|January 23, 2014
Origin of the "endo rule" in Diels-Alder reactionsIsrael Fernández, F Matthias BickelhauptJournal of Computational Chemistry|March 26, 2010
Commentaries on quantum similarity (1): Density gradient quantum similarityRamon Carbó-Dorca, Luz Dary MercadoJournal of Computational Chemistry|March 20, 2015
An anisotropic coarse-grained model based on Gay-Berne and electric multipole potentials and its application to simulate a DMPC bilayer in an implicit solvent modelHujun Shen, Yan Li, Peijun Xu, et al.Journal of Computational Chemistry|November 17, 2022
Beryllium bonding with noble gas atomsLakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, et al.Journal of Computational Chemistry|November 14, 2022
Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7Bruno D Milanez, Gustavo M Dos Santos, Max Pinheiro, et al.Journal of Computational Chemistry|August 20, 2025
Energetics of Tetrel, Pnicogen, and Hydrogen Bonds in Microhydrated Clusters of CO2 and N2OThufail M Ismail, Ayush Shivhare, Pookkottu K Sajith, et al.Pageof 598