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Journal of Computational Chemistry|January 31, 2019
Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D-/3D-QSPR modelingWenhong Yang, Zhifeng Ma, Jun Yi, et al.Journal of Computational Chemistry|February 1, 2019
Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environmentFlorent Réal, Valérie Vallet, Michel MasellaJournal of Computational Chemistry|December 26, 2019
Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing UnitsXiping Gong, Mara Chiricotto, Xiaorong Liu, et al.Journal of Computational Chemistry|December 18, 2019
SPOT-Fold: Fragment-Free Protein Structure Prediction Guided by Predicted Backbone Structure and Contact MapYufeng Cai, Xiongjun Li, Zhe Sun, et al.Journal of Computational Chemistry|December 13, 2019
Atomistic Simulation of Structural and Mechanical Properties of the AMgF3 (A = K, Rb, and Cs) Compounds Under Hydrostatic PressureAfranio Sousa, Heveson LimaJournal of Computational Chemistry|December 13, 2019
First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2 -Based NanotubesAnton V Domnin, Andrei V Bandura, Robert A EvarestovJournal of Computational Chemistry|December 11, 2019
On Restraints in End-Point Protein-Ligand Binding Free Energy CalculationsWilliam M Menzer, Bing Xie, David D L MinhJournal of Computational Chemistry|December 12, 2019
The Mechanism of Cholesterol Modification of Hedgehog LigandNilesh K BanavaliJournal of Computational Chemistry|March 14, 2018
Dispersion interactions between neighboring Bi atoms in (BiH3 )2 and Te(BiR2 )2Rebekka Haack, Stephan Schulz, Georg JansenJournal of Computational Chemistry|February 17, 2018
Pt-Co nanocluster in hollow carbon nanospheresHamed Akbarzadeh, Mohsen Abbaspour, Esmat Mehrjouei, et al.Pageof 593