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Journal of Computational Chemistry|February 19, 2015
Stability of ion triplets in ionic liquid/lithium salt solutions: insights from implicit and explicit solvent models and molecular dynamics simulationsAndrzej Eilmes, Piotr KubisiakJournal of Computational Chemistry|February 19, 2015
Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: application to the folding of a mini-protein, chignolinRyuhei Harada, Yu Takano, Yasuteru ShigetaJournal of Computational Chemistry|February 19, 2015
One-electron images in real space: natural adaptive orbitalsMarcos Menéndez, Roberto Álvarez Boto, Evelio Francisco, et al.Journal of Computational Chemistry|February 20, 2015
Solvatochromic shifts of Br₂ and I₂ in water cages of type 5¹², 5¹²6², 5¹²6³, and 5¹²6⁴Nils Middendorf, Katharina Krause, Sebastian HöfenerJournal of Computational Chemistry|February 24, 2015
Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based materialJin-Dou Huang, Wen-Liang Li, Shu-Hao Wen, et al.Journal of Computational Chemistry|February 24, 2015
How does a hydrocarbon staple affect peptide hydrophobicity?Adelene Y L Sim, Chandra VermaJournal of Computational Chemistry|February 25, 2015
Estimating π binding energy of N-heterocyclic carbenes: the role of polarizationElixabete Rezabal, Gilles FrisonJournal of Computational Chemistry|March 27, 2015
Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM studyClaudia Loerbroks, Andreas Heimermann, Walter ThielJournal of Computational Chemistry|July 4, 2020
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathwaysChen Ding, Jingwei Weng, Tonghao Shen, et al.Journal of Computational Chemistry|August 1, 2020
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptideIoannis Stylianakis, Ariella Shalev, Steve Scheiner, et al.Pageof 593