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List of works by Robert W Molt

(19)F NMR and DFT Analysis Reveal Structural and Electronic Transition State Features for RhoA-Catalyzed GTP Hydrolysis

scientific article

Assessing the Influence of Mutation on GTPase Transition States by Using X-ray Crystallography, 19 F NMR, and DFT Approaches

scientific article published on 12 May 2017

Conformers of CL-20 explosive and ab initio refinement using perturbation theory: implications to detonation mechanisms.

scientific article published on 30 November 2012

Consecutive non-natural PZ nucleobase pairs in DNA impact helical structure as seen in 50 μs molecular dynamics simulations

scientific article

Facile C(sp(2))-C(sp(2)) bond cleavage in oxalic acid-derived radicals.

scientific article published on 2 March 2015

Gas phase RDX decomposition pathways using coupled cluster theory

scientific article published on 01 September 2016

Metal Fluorides: Tools for Structural and Computational Analysis of Phosphoryl Transfer Enzymes.

scientific article published on 15 March 2017

Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.

scientific article published on 20 November 2012

RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: insights into decomposition mechanism

scientific article published on 06 January 2011

Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K).

scientific article published on 28 July 2017

Tautomeric equilibria of isoguanine and related purine analogs

scientific article published on 23 March 2017

The great diversity of HMX conformers: probing the potential energy surface using CCSD(T).

scientific article

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