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Journal of Computational Chemistry|June 13, 2008
Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio studyIlka Hegemann, Andreas Schwaebe, Karin FinkJournal of Computational Chemistry|June 13, 2008
Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamondA S Zyubin, A M Mebel, M Hayashi, et al.Journal of Computational Chemistry|June 3, 2008
Ab-initio multireference study of an organic mixed-valence Spiro molecular systemWissam Helal, Stefano Evangelisti, Thierry Leininger, et al.Journal of Computational Chemistry|February 18, 2014
LUMPAC lanthanide luminescence software: Efficient and user friendlyJosé Diogo L Dutra, Thiago D Bispo, Ricardo O FreireJournal of Computational Chemistry|February 18, 2014
Maxima of |Ψ|2: a connection between quantum mechanics and Lewis structuresArne LüchowJournal of Computational Chemistry|February 20, 2014
Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactionsCheng-chau Chiu, Georgi N Vayssilov, Alexander Genest, et al.Journal of Computational Chemistry|March 5, 2014
Continuous symmetry measures for complex symmetry groupChaim DryzunJournal of Computational Chemistry|March 5, 2014
How much tetraradical character is present in the Si₆Ge₉ cluster?David CasanovaJournal of Computational Chemistry|March 7, 2014
QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINSPaola Gramatica, Stefano Cassani, Nicola ChiricoJournal of Computational Chemistry|March 12, 2014
Design of a reaction field using a linear-combination-based isotropic periodic sum methodKazuaki Z TakahashiPageof 598