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Journal of Computational Chemistry|December 6, 2019
A Validation of Cluster Modeling in the Description of Matrix Isolation SpectroscopyFrederik Bader, Tilen Lindic, Beate PaulusJournal of Computational Chemistry|December 6, 2019
Coordination bonding in dicopper and dichromium tetrakis(μ-acetato)-diaqua complexes: Nature, strength, length, and topologyMichal Malček, Barbora Vénosová, Ingrid Puškárová, et al.Journal of Computational Chemistry|June 16, 2022
Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite methodBun Chan, Amir KartonJournal of Computational Chemistry|November 21, 2022
A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clustersXiao-Lei Li, Chao-Ming Li, Jia-Yi Zhu, et al.Journal of Computational Chemistry|December 24, 2022
Implementation of real-time TDDFT for periodic systems in the open-source PySCF software packageKota Hanasaki, Zulfikhar A Ali, Min Choi, et al.Journal of Computational Chemistry|January 5, 2023
On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxideLinda S Reitz, Peter C Müller, David Schnieders, et al.Journal of Computational Chemistry|January 9, 2023
Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and sizeAthanasios Koliogiorgos, Tomas Polcar, Bohuslav RezekJournal of Computational Chemistry|January 10, 2023
Molecular mechanism of binding between a therapeutic RNA aptamer and its protein target VEGF: A molecular dynamics studyMahroof Kalathingal, Young Min RheeJournal of Computational Chemistry|December 28, 2022
Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigationJoão P C S Felix, Krys E A Batista, Wesley O Morais, et al.Journal of Computational Chemistry|June 1, 2022
Hydration of divalent lanthanides, Sm2+ and Eu2+ : A molecular dynamics study with polarizable AMOEBA force fieldHesam Arabzadeh, Chengwen Liu, Orlando Acevedo, et al.Pageof 593