Selected Research Highlights

Dec. 7, 2015

Identifying the Interactions that Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

Apr. 30, 2015

Mechanism of C-H Bond Activation by High-Spin Iron in a MOF

Dec. 11, 2014

Metal nanoparticles can have large dipole moments

Oct. 27, 2014​

Photodissociation of Phenol: Full-Dimensional  Multi-State Simulations including Tunneling

Jun. 27, 2014

Chemists turn key to new energy future

May 20, 2014

C-H Bond Activation in Ethanol by a MOF

Sep. 5, 2013

New low-temperature chemical reaction explained

Feb. 27, 2013

Burst of energy — Theory builds on experiment, points way toward better fuel systems

Aug. 22, 2012

Two new nationwide centers funded by DOE (total $13.1 million over the next five years)

Aug. 16 , 2012

New Efficient Methods for Predicting Kinetics of Combustion (pdf fileppt file)

Jan. 19 , 2012

Reliable Kinetic Predictions for Key Butanol Combustion Reaction (pdf fileppt file)

Nov. 14 , 2011

Minnesota 11 meta-GGA family (pdf fileppt file)

Sep. 26 , 2011

Noncollinear Spins Revealed in Biomimetic Mn3 Core of OEC in PSII (pdf fileppt file)

Aug. 26 , 2011

Free Energy of Catalytic Reactions by Density Functional Theory (pdf fileppt file)

Aug. 1, 2011

Density Functional Study of Multiplicity-Changing Excitations (pdf fileppt file)

Jul. 30, 2011

DFT for Isomerization Reactions of Large Organic Molecules (pdf fileppt file)

Jul. 29, 2011

Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism

Feb. 15, 2011

Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism (pdf fileppt file)

Feb. 15, 2011

Minnesota Density Functionals (pdf fileppt file)

Feb. 15, 2011

Metal-Organic Charge Transfer (ppt fileppt file)

Feb. 15, 2011

Tuned and Balanced Redistributed Charge Algorithm for Combined Quantum Mechanical and Molecular Mechanical Calculations (pdf fileppt file)

Jan. 28, 2011

Kinetic Isotope Effects Predicted Correctly for a Mass Ratio of 36

Nov. 30, 2010

Potential Energy Surfaces for Simulating Complex Chemical Processes

Nov. 12 , 2010

Integrated Tools for Computational Chemical Dynamics (PNNL) (pdf fileppt file)

Aug. 6, 2010

Computations Clarify Oxidation Pathways

Jun. 20, 2010

Transition states for reactions of alcohols with the hydroperoxyl and methyl radicals (pdf fileppt file)

Jun. 16, 2010

Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals (pdf fileppt file)

Jun. 11, 2010

Accuracy of density functionals for Pd(PH3)2L complexes where L is ethene or a conjugated CnHn+2 system (n = 4, 6, 8 and 10) (pdf fileppt file)

Jun. 05, 2010

Orbital-Dependent Density Functionals for Chemical Catalysis: an Overview (pdf fileppt file)

Jun. 04, 2010

Orbital-Dependent Density Functionals for Catalysis: Pd Interactions with Polyenes (pdf fileppt file)

Jan. 12, 2010

Least-action tunneling paths

May 11, 2009

Consistent van der Waals Radii

Mar. 03, 2008

Force Fields for Complex Reactions

Feb. 07, 2008

The SM8 Universal Solvation Model

Feb. 07, 2008

Truhlar Group Research Highlights

Feb. 06, 2008

Toward Accurate Potentials for Condensed-Phase Chemical Reactions: Electrostatically Embedded Multi-Configuration Molecular Mechanics

Jun. 25, 2007

Computer Simulations Show that the Hydrogen Radical Transfer Reaction Catalyzed by Methylmalonyl-CoA Mutase and Coenzyme B12 is Dominated by Extreme Quantum Mechanical Tunneling

Apr. 07, 2007

Truhlar Group Progress Report: NSF Research

Feb. 02, 2007

Current highlights in medicinal chemistry and enzyme kinetics

Feb. 01, 2007

Solvation research

Jan. 31, 2007

Computational nanoscale science

Jan. 30, 2007

Photochemical dynamics

Jan. 29, 2007

Thermochemical kinetics, environmental dynamics, planetary and earth sciences, catalysis, and combustion modeling: Next-generation density functionals and new methods for calculating potential energy functions

Jul. 10, 2006

Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters

Feb. 15, 2006

Critical properties of aluminum

Jan. 18, 2006

Improved density functionals for water

Jan. 04, 2006

Enzyme catalysis: Quantum effects and non-perfect synchronization

Aug. 09, 2005

Photodissociation of ammonia

Aug. 05, 2005

Improved density functionals for water

Aug. 04, 2005

Enzyme catalysis: quantum effects and non-perfect synchronization

Apr. 01, 2005

ECCC10 feature paper: QM/MM: What have we learned, where are we, and where do we go from here?

Mar. 31, 2005

NSF annual report: Quantum mechanical effects in complex systems

Mar. 02, 2005

Quantum mechanical reaction rate constants by vibrational configuration interaction

Mar. 01, 2005

Computation-team to advance efficiency of Naval energy

Nov. 08, 2004

Quantum mechanical reaction rates with vibrational configuration interaction

May 26, 2004

SCC-DFTB with MM by GHO

Dec. 11, 2003

DHFR kinetic isotope effects

Oct. 17, 2003

Quantum mechanical rare event sampling

Oct. 03, 2003

Laser-controlled chemistry: Modeling the photodissociation dynamics of LiFH with semiclassical trajectories

Oct. 02, 2003

Research overview: HTML format PowerPoint formatPDF format

Jan. 08, 2003

Multicoefficient Correlation methods for thermochemistry and thermochemical kinetics

Dec. 12, 2002

Carbene Isomerization: The importance of tunneling

Oct. 12, 2002

Transition states for quantum photochemistry and the breakdown of the Born-Oppenheimer approximation for laser-induced Chemistry

Aug. 08, 2001

Quantum mechanical tunneling in methylamine Dehydrogenase

Nov. 15, 2000

Progress on the four-body problem: Quantum mechanics of HF dimer

July 26, 2000

Coupled motion in the quantum dynamics of enzyme reactions

Feb. 09, 2000

Computational electrochemistry: Prediction of environmentally important redox potentials