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Journal of Chemical Theory and Computation|March 7, 2024
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large SystemsTosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, 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.
Proceedings of the National Academy of Sciences of the United States of America|July 22, 2009
Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chlorideJonathan D Raff, Bosiljka Njegic, Wayne L Chang, et al.
The Journal of Chemical Physics|March 16, 2021
Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithmPeng Xu, Tosaporn Sattasathuchana, Emilie Guidez, et al.
The Journal of Physical Chemistry. B|December 17, 2015
Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation MethodsAna P de Lima Batista, Federico Zahariev, Igor I Slowing, et al.
Inorganic Chemistry|August 10, 2011
On the formation of "hypercoordinated" uranyl complexesGeorge Schoendorff, Wibe A de Jong, Michael J Van Stipdonk, et al.
Physical Chemistry Chemical Physics : PCCP|September 29, 2005
Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygenRosa Becerra, Sarah-Jane Bowes, J Steven Ogden, et al.
The Journal of Physical Chemistry. A|October 13, 2009
Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistryYifat Miller, Jennie L Thomas, Daniel D Kemp, et al.
Inorganic Chemistry|November 14, 2012
Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexesDaniel Rios, George Schoendorff, Michael J Van Stipdonk, et al.
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