Truhlar Research Group News
April 21, 2016
Shaohong Li received the 2016 Overend Award for Graduate Research in Physical Chemistry. This award is given annually to recognize an outstanding graduate student researcher in our department. Congratulations Shaohong!
April 6, 2016
The accuracy of Kohn-Sham density functional theory depends on the exchange-correlation functional. We have now developed two new functionals, called MN15-L (local) and MN15 (hybrid), that have broader accuracy than any previously available functionals. The properties considered in the parameterization include bond energies, atomization energies, ionization potentials, electron affinities, proton affinities, reaction barrier heights, noncovalent interactions, isomerization energies, atomic excitation energies, absolute atomic energies, and molecular structures. A special consideration is that both new functionals are designed to be accurate for multi-reference systems (MR54 database), single-reference systems (SR313 database), and noncovalent interactions (NC87 database). Both new functionals are available now in Fortran in MFM 2.0, and they will also be included in the next release of Gaussian. Read more: MN15-L and MN15.
April 4, 2016
Pragya Verma has been awarded the 2016 Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials. Congratulations Pragya!
February 19, 2016
A 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. Read More
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12/07/15 |
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04/30/15 |
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12/11/14 |
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10/27/14 |
Photodissociation of Phenol: Full-Dimensional Multi-State Simulations including Tunneling |
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06/27/14 |
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05/20/14 |
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09/05/13 |
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02/27/13 |
Burst of energy — Theory builds on experiment, points way toward better fuel systems |
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08/22/12 |
Two new nationwide centers funded by DOE (total $13.1 million over the next five years) |
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08/16/12 |
New Efficient Methods for Predicting Kinetics of Combustion (pdf file, ppt file) |
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01/19/12 |
Reliable Kinetic Predictions for Key Butanol Combustion Reaction (pdf file, ppt file) |
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11/14/11 |
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09/26/11 |
Noncollinear Spins Revealed in Biomimetic Mn3 Core of OEC in PSII (pdf file, ppt file) |
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08/26/11 |
Free Energy of Catalytic Reactions by Density Functional Theory (pdf file, ppt file) |
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08/01/11 |
Density Functional Study of Multiplicity-Changing Excitations (pdf file, ppt file) |
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07/30/11 |
DFT for Isomerization Reactions of Large Organic Molecules (pdf file, ppt file) |
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07/29/11 |
Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism |
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02/15/11 |
Minnesota Density Functionals for Understanding of Grubbs Catalyst Mechanism (pdf file, ppt file) |
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02/15/11 |
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02/15/11 |
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02/15/11 |
Tuned and Balanced Redistributed Charge Algorithm for Combined Quantum Mechanical and Molecular Mechanical Calculations (pdf file, ppt file) |
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01/28/11 |
Kinetic Isotope Effects Predicted Correctly for a Mass Ratio of 36 |
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11/30/10 |
Potential Energy Surfaces for Simulating Complex Chemical Processes |
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11/12/10 |
Integrated Tools for Computational Chemical Dynamics (PNNL) (pdf file, ppt file) |
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08/06/10 |
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06/20/10 |
Transition states for reactions of alcohols with the hydroperoxyl and methyl radicals (pdf file, ppt file) |
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06/16/10 |
Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals (pdf file, ppt file) |
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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 file, ppt file) |
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06/05/10 |
Orbital-Dependent Density Functionals for Chemical Catalysis: an Overview (pdf file, ppt file) |
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06/04/10 |
Orbital-Dependent Density Functionals for Catalysis: Pd Interactions with Polyenes (pdf file, ppt file) |
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01/12/10 |
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05/11/09 |
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03/03/08 |
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02/07/08 |
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02/07/08 |
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02/06/08 |
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06/25/07 |
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04/07/07 |
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02/02/07 |
Current highlights in medicinal chemistry and enzyme kinetics |
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02/01/07 |
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01/31/07 |
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01/30/07 |
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01/29/07 |
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07/10/06 |
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02/15/06 |
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01/18/06 |
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01/04/06 |
Enzyme catalysis: Quantum effects and non-perfect synchronization |
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08/09/05 |
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08/05/05 |
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08/04/05 |
Enzyme catalysis: quantum effects and non-perfect synchronization |
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04/01/05 |
ECCC10 feature paper: QM/MM: What have we learned, where are we, and where do we go from here? |
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03/31/05 |
NSF annual report: Quantum mechanical effects in complex systems |
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03/02/05 |
Quantum mechanical reaction rate constants by vibrational configuration interaction |
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03/01/05 |
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11/08/04 |
Quantum mechanical reaction rates with vibrational configuration interaction |
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05/26/04 |
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12/11/03 |
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10/17/03 |
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10/03/03 |
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10/02/03 |
Research overview: HTML format PowerPoint format, PDF format |
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01/08/03 |
Multicoefficient Correlation methods for thermochemistry and thermochemical kinetics |
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12/12/02 |
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10/12/02 |
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08/08/01 |
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11/15/00 |
Progress on the four-body problem: Quantum mechanics of HF dimer |
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07/26/00 |
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02/09/00 |
Computational electrochemistry: Prediction of environmentally important redox potentials |