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Journal of Computational Chemistry|May 6, 2022
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approachSubodh S Khire, Shridhar R GadreJournal of Computational Chemistry|June 6, 2022
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene. A comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SOZoi Salta, Mauricio Vega-Teijido, Aline Katz, et al.Journal of Computational Chemistry|June 14, 2022
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective HamiltoniansSaikiran Kotaru, Sven Kähler, Maristella Alessio, et al.Journal of Computational Chemistry|June 23, 2022
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysisOluwaseun Omodemi, Martina Kaledin, Alexey L KaledinJournal of Computational Chemistry|April 12, 2022
Keto-enol tautomerism from the electron delocalization perspectiveElena O Levina, Maria G Khrenova, Andrey A Astakhov, et al.Journal of Computational Chemistry|September 17, 2016
Free-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient samplingMichael M H Graf, Manuela Maurer, Chris OostenbrinkJournal of Computational Chemistry|June 6, 2017
On low-lying excited states of extended nanographenesTakao Tsuneda, Raman K Singh, Ayako NakataJournal of Computational Chemistry|October 23, 2021
A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquidsZoe L Seeger, Ekaterina I IzgorodinaJournal of Computational Chemistry|October 21, 2021
Estimating reaction parameters in mechanism-enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approachDanny K Long, Wolfgang Bangerth, Derek R Handwerk, et al.Journal of Computational Chemistry|February 11, 2022
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionalsSagarmoy Mandal, Ritama Kar, Tobias Klöffel, et al.Pageof 598