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Journal of Computational Chemistry|April 4, 2023
Confining CO2 inside sI clathrate-hydrates: The impact of the CO2 -water interaction on quantized dynamicsÁlvaro Valdés, Adriana Cabrera-Ramírez, Rita ProsmitiJournal of Computational Chemistry|April 7, 2023
On the axial chirality of leucoindigoG I Pagola, P F Provasi, M B Ferraro, et al.Journal of Computational Chemistry|April 24, 2023
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulationsMingtian Zhao, Abhishek A Kognole, Sunhwan Jo, et al.Journal of Computational Chemistry|April 19, 2021
Modeling ligand electrochemical parameters by repulsion-corrected eigenvaluesPirouz Kiani, Elaine S Dodsworth, A B P Lever, et al.Journal of Computational Chemistry|October 16, 2012
How water molecules modulate the hydration of CO2 in water solution: insight from the cluster-continuum model calculationsBinju Wang, Zexing CaoJournal of Computational Chemistry|July 17, 2008
Zinc oxide: A case study in contemporary computational solid state chemistryC Richard A Catlow, Samuel A French, Alexey A Sokol, et al.Journal of Computational Chemistry|June 21, 2008
Theoretical study on the reaction of SiH(CH(3))(3) with SiH(3) radicalHui Zhang, Gui-Ling Zhang, Jing-Yan Liu, et al.Journal of Computational Chemistry|July 16, 2008
Ab-initio simulations of materials using VASP: Density-functional theory and beyondJürgen HafnerJournal of Computational Chemistry|June 30, 2006
Performance of DFT in modeling electronic and structural properties of cobalaminsJadwiga Kuta, Seguei Patchkovskii, Marek Z Zgierski, et al.Journal of Computational Chemistry|May 25, 2006
2D representation of protein secondary structure sequences and its applicationsLiwei Liu, Tianming WangPageof 598