Thomas V. Grimes

发表

Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementation, and Applications to Chemical Dynamics

J. Morales, Christopher Stopera, Thomas V. Grimes, 2013 .

Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory.

Nathan J. DeYonker, Angela K. Wilson, T. Cundari, 2007, The Journal of chemical physics.

In honour of N. Yngve Öhrn: surveying proton cancer therapy reactions with Öhrn's electron nuclear dynamics method. Aqueous clusters radiolysis and DNA-base damage by proton collisions1

J. Morales, A. Perera, Christopher Stopera, 2015 .

Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.

P. Grandi, I. Wall, James M. Woolven, 2021, Journal of medicinal chemistry.

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus−Carbon Bond Forming Reactions

Robert A. Stockland, T. Cundari, Xiaoping Wang, 2009 .

Calculation of the enthalpies of formation for transition metal complexes

T. Cundari, G. Steyl, Thomas V. Grimes, 2005 .

Activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH(2)) bonds of d(6) transition metals as a potential key step in hydrocarbon functionalization: a computational study.

T. Cundari, T. Gunnoe, Thomas V. Grimes, 2007, Journal of the American Chemical Society.

Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds

T. Cundari, T. Gunnoe, Thomas V. Grimes, 2006 .

Metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes.

T. Cundari, H. V. Rasika Dias, M. Omary, 2005, Inorganic chemistry.

Intertrimer and intratrimer metallophilic and excimeric bonding in the ground and phosphorescent States of trinuclear coinage metal pyrazolates: a computational study.

T. Cundari, H. V. Rasika Dias, M. Omary, 2006, Journal of Physical Chemistry A.

Dynamics of H+ + CO at E(Lab) = 30 eV.

J. Morales, B. Maiti, Christopher Stopera, 2012, The Journal of chemical physics.

Dynamics of H+ + N2 at E(Lab) = 30 eV.

J. Morales, B. Maiti, Christopher Stopera, 2011, The Journal of chemical physics.

Time-dependent density-functional theory method in the electron nuclear dynamics framework

J. Morales, S. Perera, Thomas V. Grimes, 2010 .

The correlation-consistent composite approach: application to the G3/99 test set.

Nathan J DeYonker, Nathan J. DeYonker, Scott Yockel, 2006, The Journal of chemical physics.