Research Highlights from 2000–2015 | Truhlar Research Group

12/07/15	Identifying the Interactions that Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc)
04/30/15	Mechanism of C-H Bond Activation by High-Spin Iron in a MOF
12/11/14	Metal nanoparticles can have large dipole moments
10/27/14	Photodissociation of Phenol: Full-Dimensional Multi-State Simulations including Tunneling
06/27/14	Chemists turn key to new energy future
05/20/14	C-H Bond Activation in Ethanol by a MOF
09/05/13	New low-temperature chemical reaction explained
02/27/13	Burst of energy — Theory builds on experiment, points way toward better fuel systems
08/22/12	Two new nationwide centers funded by DOE (total $13.1 million over the next five years)
08/16/12	New Efficient Methods for Predicting Kinetics of Combustion (pdf file, ppt file)
01/19/12	Reliable Kinetic Predictions for Key Butanol Combustion Reaction (pdf file, ppt file)
11/14/11	Minnesota 11 meta-GGA family (pdf file, ppt file)
09/26/11	Noncollinear Spins Revealed in Biomimetic Mn₃ Core of OEC in PSII (pdf file, ppt file)
08/26/11	Free Energy of Catalytic Reactions by Density Functional Theory (pdf file, ppt file)
08/01/11	Density Functional Study of Multiplicity-Changing Excitations (pdf file, ppt file)
07/30/11	DFT for Isomerization Reactions of Large Organic Molecules (pdf file, ppt file)
07/29/11	Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism
02/15/11	Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism (pdf file, ppt file)
02/15/11	Minnesota Density Functionals (pdf file, ppt file)
02/15/11	Metal-Organic Charge Transfer (ppt file, ppt file)
02/15/11	Tuned and Balanced Redistributed Charge Algorithm for Combined Quantum Mechanical and Molecular Mechanical Calculations (pdf file, ppt file)
01/28/11	Kinetic Isotope Effects Predicted Correctly for a Mass Ratio of 36
11/30/10	Potential Energy Surfaces for Simulating Complex Chemical Processes
11/12/10	Integrated Tools for Computational Chemical Dynamics (PNNL) (pdf file, ppt file)
08/06/10	Computations Clarify Oxidation Pathways
06/20/10	Transition states for reactions of alcohols with the hydroperoxyl and methyl radicals (pdf file, ppt file)
06/16/10	Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals (pdf file, ppt file)
06/11/10	Accuracy of density functionals for Pd(PH₃)₂L complexes where L is ethene or a conjugated C_nH_n+2 system (n = 4, 6, 8 and 10) (pdf file, ppt file)
06/05/10	Orbital-Dependent Density Functionals for Chemical Catalysis: an Overview (pdf file, ppt file)
06/04/10	Orbital-Dependent Density Functionals for Catalysis: Pd Interactions with Polyenes (pdf file, ppt file)
01/12/10	Least-action tunneling paths
05/11/09	Consistent van der Waals Radii
03/03/08	Force Fields for Complex Reactions
02/07/08	The SM8 Universal Solvation Model
02/07/08	Truhlar Group Research Highlights
02/06/08	Toward Accurate Potentials for Condensed-Phase Chemical Reactions: Electrostatically Embedded Multi-Configuration Molecular Mechanics
06/25/07	Computer Simulations Show that the Hydrogen Radical Transfer Reaction Catalyzed by Methylmalonyl-CoA Mutase and Coenzyme B₁₂ is Dominated by Extreme Quantum Mechanical Tunneling
04/07/07	Truhlar Group Progress Report: NSF Research
02/02/07	Current highlights in medicinal chemistry and enzyme kinetics
02/01/07	Solvation research
01/31/07	Computational nanoscale science
01/30/07	Photochemical dynamics
01/29/07	Thermochemical kinetics, environmental dynamics, planetary and earth sciences, catalysis, and combustion modeling: Next-generation density functionals and new methods for calculating potential energy functions
07/10/06	Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters
02/15/06	Critical properties of aluminum
01/18/06	Improved density functionals for water
01/04/06	Enzyme catalysis: Quantum effects and non-perfect synchronization
08/09/05	Photodissociation of ammonia
08/05/05	Improved density functionals for water
08/04/05	Enzyme catalysis: quantum effects and non-perfect synchronization
04/01/05	ECCC10 feature paper: QM/MM: What have we learned, where are we, and where do we go from here?
03/31/05	NSF annual report: Quantum mechanical effects in complex systems
03/02/05	Quantum mechanical reaction rate constants by vibrational configuration interaction
03/01/05	Computation-team to advance efficiency of Naval energy
11/08/04	Quantum mechanical reaction rates with vibrational configuration interaction
05/26/04	SCC-DFTB with MM by GHO
12/11/03	DHFR kinetic isotope effects
10/17/03	Quantum mechanical rare event sampling
10/03/03	Laser-controlled chemistry: Modeling the photodissociation dynamics of LiFH with semiclassical trajectories
10/02/03	Research overview: HTML format PowerPoint format, PDF format
01/08/03	Multicoefficient Correlation methods for thermochemistry and thermochemical kinetics
12/12/02	Carbene Isomerization: The importance of tunneling
10/12/02	Transition states for quantum photochemistry and the breakdown of the Born-Oppenheimer approximation for laser-induced Chemistry
08/08/01	Quantum mechanical tunneling in methylamine Dehydrogenase
11/15/00	Progress on the four-body problem: Quantum mechanics of HF dimer
07/26/00	Coupled motion in the quantum dynamics of enzyme reactions
02/09/00	Computational electrochemistry: Prediction of environmentally important redox potentials