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Journal of Computational Chemistry|July 4, 2019
Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn12 -AcetateJavaria Batool, Torsten Hahn, Mark R PedersonJournal of Computational Chemistry|June 24, 2017
Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding modelDalibor Hršak, Jógvan Magnus Haugaard Olsen, Jacob KongstedJournal of Computational Chemistry|June 24, 2017
Incorporating deep learning with convolutional neural networks and position specific scoring matrices for identifying electron transport proteinsNguyen-Quoc-Khanh Le, Quang-Thai Ho, Yu-Yen OuJournal of Computational Chemistry|August 23, 2016
Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocolsArghya Chakavorty, Lin Li, Emil AlexovJournal of Computational Chemistry|March 31, 2021
ClassicalGSG: Prediction of log P using classical molecular force fields and geometric scattering for graphsNazanin Donyapour, Matthew Hirn, Alex DicksonJournal of Computational Chemistry|March 17, 2015
A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cellsHongzhi Li, Ziyan Zhong, Lin Li, et al.Journal of Computational Chemistry|March 19, 2015
Detection and characterization of nonspecific, sparsely populated binding modes in the early stages of complexationAntonio Cardone, Aaron Bornstein, Harish C Pant, et al.Journal of Computational Chemistry|March 20, 2015
Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic materialJose L Mendoza-Cortes, Qi An, William A Goddard, et al.Journal of Computational Chemistry|August 17, 2020
Accurate prediction of norbornadiene cycle enthalpies by DLPNO-CCSD(T1 )/CBS methodOlga V DorofeevaJournal of Computational Chemistry|August 5, 2020
Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systemsPablo A Unzueta, Gregory J O BeranPageof 593