Selected Research Highlights

11/29/19

Tests of local functionals for predicting condensed-phase structural and electronic properties, including nanoporous materials

08/05/19

NMGC Theoretical Prediction Confirmed by Experiment

06/02/18

Cerium Metal–Organic Framework Proposed for Photocatalysis

01/16/17

Improved density functional theory method gets band gaps right

11/10/16

Dissociation of C2F4 by SS-QRRK direct dynamics

06/14/16

The Highest Oxidation State in Nature

04/06/16

New Minnesota Density Functionals: MN15 and MN15-L

02/19/16

MC-PDFT Performs Well for Ground-State and Excited-State Charge Transfer

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 fileppt file)

01/19/12

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

11/14/11

Minnesota 11 meta-GGA family (pdf fileppt file)

09/26/11

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

08/26/11

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

08/01/11

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

07/30/11

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

02/15/11

Minnesota Density Functionals (pdf fileppt file)

02/15/11

Metal-Organic Charge Transfer (ppt fileppt file)

02/15/11

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

08/06/10

Computations Clarify Oxidation Pathways

06/20/10

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

06/16/10

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

06/11/10

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)

06/05/10

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

06/04/10

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