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List of works by Steven R. Gwaltney

A Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur

scientific article published on 03 December 2018

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments

scientific article

Evaluation of the 'side door' in carboxylesterase-mediated catalysis and inhibition

scientific article published in February 2008

Excitation spectra of dibenzoborole containing pi-electron systems: controlling the electronic spectra by changing the p(pi)-pi* conjugation.

scientific article published in February 2006

Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism.

scientific article published on 30 November 2011

Ground-state correlation energies for atomic ions with 3 to 18 electrons

scientific article published on 01 May 1993

Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO).

scientific article published on 25 January 2017

Molecular dynamics simulations showing 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) membrane mechanoporation damage under different strain paths.

scientific article published on 9 April 2018

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations

scientific article published in March 2006

Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

scientific article published in September 2000

Transformation of Triclosan by Fe(III)-saturated montmorillonite

scientific article published in January 2010

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