News

Verma

Pragya Verma has been awarded the 2016 Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials. Congratulations Pragya!

MCPDFTA correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. In collaboration with Laura Gagliardi and her group, we have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

February 19, 2016

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

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