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Journal of Computational Chemistry|January 29, 2017
DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular bindingLin Li, Arghya Chakravorty, Emil AlexovJournal of Computational Chemistry|January 29, 2017
Membrane insertion of fusion peptides from Ebola and Marburg viruses studied by replica-exchange molecular dynamics simulationsMark A Olson, Michael S Lee, In-Chul YehJournal of Computational Chemistry|January 29, 2017
Prediction of consensus binding mode geometries for related chemical series of positive allosteric modulators of adenosine and muscarinic acetylcholine receptorsLeon A Sakkal, Kyle Z Rajkowski, Roger S ArmenJournal of Computational Chemistry|January 31, 2017
The role of errors related to DFT methods in calculations involving ion pairs of ionic liquidsIsabel Lage-Estebanez, Lourdes Del Olmo, Rafael López, et al.Journal of Computational Chemistry|March 12, 2019
Analysis of pseudo jahn-teller distortion based on natural bond orbital theory: Case study for siliceneRameswar Bhattacharjee, Tirthick Majumder, Ayan DattaJournal of Computational Chemistry|March 20, 2019
The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fieldsFotis A Baltoumas, Stavros J Hamodrakas, Vassiliki A IconomidouJournal of Computational Chemistry|March 22, 2019
Finite-Temperature Dimer Method for Finding Saddle Points on Free Energy SurfacesHuan Zhang, Lili Qiu, Dan HuJournal of Computational Chemistry|November 1, 2018
Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studiesNozomi Takagi, Masayuki Nakagaki, Kazuya Ishimura, et al.Journal of Computational Chemistry|November 1, 2018
Rhodium catalyzed hydroformylation of olefinsVarinia Bernales, Robert D FroeseJournal of Computational Chemistry|April 11, 2017
Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionalsJuan Carlos Sancho-García, Ángel José Pérez-Jiménez, Marika Savarese, et al.Pageof 598