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Journal of Chemical Information and Modeling|February 8, 2017
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio DataFederico Zahariev, Nuwan De Silva, Mark S Gordon, et al.Physical Chemistry Chemical Physics : PCCP|July 30, 2024
Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atomsDaniel Del Angel Cruz, Katherine N Ferreras, Taylor Harville, et al.Journal of the American Chemical Society|September 27, 2013
Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compoundsKaKing Yan, Juan J Duchimaza Heredia, Arkady Ellern, et al.The Journal of Chemical Physics|July 22, 2025
Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignmentYong Han, Md Khaledur Rahman, Yu Lim Kim, et al.Journal of Chemical Theory and Computation|November 24, 2015
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital MethodGraham D Fletcher, Dmitri G Fedorov, Spencer R Pruitt, et al.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.Pageof 25