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Journal of the American Chemical Society|July 18, 2002
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanismsCheol Ho Choi, Da-Jiang Liu, J W Evans, et al.
Physical Chemistry Chemical Physics : PCCP|April 7, 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clustersSpencer R Pruitt, Matthew A Addicoat, Michael A Collins, et al.
The Journal of Physical Chemistry. A|March 1, 2019
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron MethodsShiro Koseki, Nikita Matsunaga, Toshio Asada, et al.
The Journal of Chemical Physics|January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolinTakeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Chemical Physics|January 18, 2006
Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interfaceChristine M Aikens, Graham D Fletcher, Michael W Schmidt, et al.
Physical Chemistry Chemical Physics : PCCP|July 31, 2024
Analysis of bonding motifs in unusual molecules II: infiniteneKatherine N Ferreras, Taylor Harville, Daniel Del Angel Cruz, et al.
Physical Chemistry Chemical Physics : PCCP|April 28, 2007
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfacesRosa Becerra, Ian W Carpenter, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|November 15, 2017
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital AnalysesAaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, et al.
The Journal of Chemical Physics|February 16, 2015
Model space diabatization for quantum photochemistryShaohong L Li, Donald G Truhlar, Michael W Schmidt, et al.
The Journal of Physical Chemistry. A|January 26, 2007
Pentazole-based energetic ionic liquids: a computational studyIan S O Pimienta, Sherrie Elzey, Jerry A Boatz, et al.
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