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Journal of Computational Chemistry|April 29, 2023
Coordination of noble gases by alkali-metal-like superatom cation Be3 BFarnaz Yashmin, Lakhya J Mazumder, Rohan Sharma, et al.Journal of Computational Chemistry|May 3, 2023
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devicesHui Lu, Alireza Azizi, Xiao Peng Mi, et al.Journal of Computational Chemistry|May 15, 2023
Dative quadruple bonds between d10 transition metals and beryllium in BeM(PMe3 )2 and BeM(CO)2 (M = Ni, Pd, and Pt) complexes: Transition metal fragments as six-electron donor and two-electron acceptorSneha Parambath, Vishnu Thannimangalath, Pattiyil ParameswaranJournal of Computational Chemistry|January 7, 2014
Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation studySateesh Bandaru, Niall J English, J M D MacElroyJournal of Computational Chemistry|October 31, 2012
A detailed investigation on the global minimum structures of mixed rare-gas clusters: geometry, energetics, and site occupancyJorge M C Marques, Francisco B PereiraJournal of Computational Chemistry|October 31, 2012
Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force fieldYang Zhong, Sandeep PatelJournal of Computational Chemistry|November 2, 2012
Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction pathsMaggie Ng, Daniel K W Mok, Edmond P F Lee, et al.Journal of Computational Chemistry|May 29, 2014
Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD studyZdeněk Futera, Jaroslav V BurdaJournal of Computational Chemistry|May 29, 2014
A molecular modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reactionFrans T I Marx, Johan H L Jordaan, Gerhard Lachmann, et al.Journal of Computational Chemistry|June 4, 2014
QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic mapsCésar R García-Jacas, Yovani Marrero-Ponce, Liesner Acevedo-Martínez, et al.Pageof 598