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Journal of Computational Chemistry|July 22, 2016
Design of [2]rotaxane through image threshold segmentation of electrostatic potential imagePingying Liu, Qiufeng Chen, Jing MaJournal of Computational Chemistry|July 1, 2015
H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH···YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculationTaro Udagawa, Masanori TachikawaJournal of Computational Chemistry|June 30, 2015
Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlationFelix Plasser, Benjamin Thomitzni, Stefanie A Bäppler, et al.Journal of Computational Chemistry|June 30, 2015
Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy samplingChao Lv, Erick W Aitchison, Dongsheng Wu, et al.Journal of Computational Chemistry|July 3, 2015
On the inclusion of post-MP2 contributions to double-hybrid density functionalsBun Chan, Lars Goerigk, Leo RadomJournal of Computational Chemistry|May 28, 2015
Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexaneOliwia M Szklarczyk, Eirini Arvaniti, Wilfred F van GunsterenJournal of Computational Chemistry|July 26, 2016
Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectorsPraphasiri Dolbundalchok, Daniel Peláez, Emad F Aziz, et al.Journal of Computational Chemistry|May 1, 2020
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculationsJun Su, Tao Zhu, Thierry Pauporté, et al.Journal of Computational Chemistry|April 11, 2020
Quantum chemical topology from tight augmented core densitiesJulien PilméJournal of Computational Chemistry|April 28, 2020
Erratum: "Martini Coarse-Grained Model for Polyethylenimine" [J. Comput. Chem. 2019, 40, 607-618, DOI:10.1002/jcc.25747]Subhamoy Mahajan, Tian TangPageof 593