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Journal of Chemical Theory and Computation|November 18, 2015
Energy-Efficient Computational Chemistry: Comparison of x86 and ARM SystemsKristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, et al.Dalton Transactions (Cambridge, England : 2003)|June 9, 2012
Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivativesKenneth Hanson, Luke Roskop, Niral Patel, et al.The Journal of Chemical Physics|January 29, 2024
Prediction of stability constants of metal-ligand complexes by machine learning for the design of ligands with optimal metal ion selectivityFederico Zahariev, Tamalika Ash, Erandika Karunaratne, et al.The Journal of Chemical Physics|December 22, 2023
Spin-orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cationTaiji Nakamura, Beni B Dangi, Lu Wu, et al.The Journal of Physical Chemistry. B|April 17, 2009
Accurate methods for large molecular systemsMark S Gordon, Jonathan M Mullin, Spencer R Pruitt, et al.The Journal of Chemical Physics|August 22, 2024
LibERI-A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelismMelisa Alkan, Buu Q Pham, Daniel Del Angel Cruz, et al.The Journal of Physical Chemistry. A|February 15, 2023
Quantum Chemical Modeling of Propellant DegradationJorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, et al.Nanoscale|June 4, 2015
Ultra-fast electron capture by electrosterically-stabilized gold nanoparticlesKhashayar Ghandi, Alexander D Findlater, Zahid Mahimwalla, et al.Journal of Chemical Theory and Computation|November 15, 2021
Faster Self-Consistent Field (SCF) Calculations on GPU ClustersGiuseppe M J Barca, Melisa Alkan, Jorge L Galvez-Vallejo, et al.The Journal of Physical Chemistry. A|May 8, 2020
Novel Computer Architectures and Quantum ChemistryMark S Gordon, Giuseppe Barca, Sarom S Leang, et al.Pageof 25