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Journal of Computational Chemistry|July 16, 2016
GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole MomentsLynn Groß, Carmen HerrmannJournal of Computational Chemistry|June 3, 2015
A solvation-free-energy functional: a reference-modified density functional formulationTomonari Sumi, Ayori Mitsutake, Yutaka MaruyamaJournal of Computational Chemistry|June 4, 2015
A hierarchical algorithm for molecular similarity (H-FORMS)Alonso Ramirez-Manzanares, Joaquin Peña, Jon M Azpiroz, et al.Journal of Computational Chemistry|June 23, 2015
Accelerated molecular dynamics simulations of protein foldingYinglong Miao, Ferran Feixas, Changsun Eun, et al.Journal of Computational Chemistry|June 23, 2015
Confined polyelectrolytes: The complexity of a simple systemSandra C C Nunes, Marie Skepö, Alberto A C C PaisJournal of Computational Chemistry|August 5, 2016
Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned λ N peptide binds boxB RNAXingqing Xiao, Michelle E Hung, Joshua N Leonard, et al.Journal of Computational Chemistry|August 5, 2022
ppdx: Automated modeling of protein-protein interaction descriptors for use with machine learningSimone Conti, Victor Ovchinnikov, Martin KarplusJournal of Computational Chemistry|August 26, 2021
Property-oriented basis sets for computation of atomization energiesVictor García, David Zorrilla, Manuel Fernández, et al.Journal of Computational Chemistry|May 7, 2021
High-order harmonic generation by static coherent states method in single-electron atomic and molecular systemsMohammadreza Eidi, Mohsen Vafaee, Hamed Koochaki Kelardeh, et al.Journal of Computational Chemistry|May 7, 2021
The comparison of structure, nature of bond, and electronic transitions in [M(η5 -Cp)(η5 -C60 Me5 )] (M = Fe2+ , Ru2+ , Os2+ ) hybrids and corresponding metallocenes; a theoretical studySamaneh Hokmi, Sadegh Salehzadeh, Yasin GholieePageof 598