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Journal of Computational Chemistry|March 25, 2018
TopoMS: Comprehensive topological exploration for molecular and condensed-matter systemsHarsh Bhatia, Attila G Gyulassy, Vincenzo Lordi, et al.Journal of Computational Chemistry|October 28, 2017
Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms MethodJesús Jara-Cortés, Jesús Hernández-TrujilloJournal of Computational Chemistry|October 28, 2017
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theoryXiaofang Cao, Chunying Rong, Aiguo Zhong, et al.Journal of Computational Chemistry|February 6, 2018
FALDI-based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactionsJurgens H de Lange, Daniel M E van Niekerk, Ignacy CukrowskiJournal of Computational Chemistry|February 6, 2018
Web-4D-QSAR: A web-based application to generate 4D-QSAR descriptorsJoão Paulo Ataide Martins, Marco Antônio Rougeth de Oliveira, Mário Sérgio Oliveira de QueirozJournal of Computational Chemistry|February 6, 2018
Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110)Jaita Banerjee, Stefan Behnle, Martin C E Galbraith, et al.Journal of Computational Chemistry|February 6, 2018
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculationsKarel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara-Jaque, et al.Journal of Computational Chemistry|February 6, 2018
Interpretation of ANN-based QSAR models for prediction of antioxidant activity of flavonoidsPetar Žuvela, Jonathan David, Ming Wah WongJournal of Computational Chemistry|August 24, 2017
Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubesRobert A Evarestov, Andrei V Bandura, Vitaly V Porsev, et al.Pageof 593