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Journal of Computational Chemistry|July 2, 2009
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G Fedorov, Takeshi Nagata, et al.The Journal of Physical Chemistry. A|December 15, 2016
Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model StudyKazuma Yanai, Kazuya Ishimura, Akira Nakayama, et al.The Journal of Physical Chemistry. A|September 4, 2010
Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyaminesJennifer L Hodgson, Luke B Roskop, Mark S Gordon, et al.The Journal of Physical Chemistry. A|September 11, 2009
Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energiesJonathan M Mullin, Luke B Roskop, Spencer R Pruitt, et al.The Journal of Physical Chemistry. A|March 4, 2008
Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: H(x)CO+ and H(x)N2(+) (x = 1, 2, 3)Kyle C Sears, Jill W Ferguson, Timothy J Dudley, et al.The Journal of Chemical Physics|July 9, 2021
Model protein excited states: MRCI calculations with large active spaces vs CC2 methodValérie Brenner, Thibaut Véry, Michael W Schmidt, et al.The Journal of Physical Chemistry. A|March 18, 2010
Catalytic role for water in the atmospheric production of ClNOBosiljka Njegic, Jonathan D Raff, Barbara J Finlayson-Pitts, et al.The Journal of Chemical Physics|May 15, 2023
High-performance strategies for the recent MRSF-TDDFT in GAMESSKonstantin Komarov, Vladimir Mironov, Seunghoon Lee, et al.Journal of Chemical Theory and Computation|November 28, 2015
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing UnitsAndrey Asadchev, Veerendra Allada, Jacob Felder, et al.Journal of Chemical Theory and Computation|June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional MethodsLuke B Roskop, Edward F Valeev, Emily A Carter, et al.Pageof 27