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October 5,
2012 |
Awards enable collaborations with undergraduate institutions
|
|
October 1,
2012 |
Research article on proton transfer energies draws interest
|
|
September 13,
2012 |
Don Truhlar presented/will present a plenary lecture on "Variational Transition State Theory" at the
International Conference on Physical Organic Chemistry.
|
|
September 11,
2012 |
HAT or CPET? Third Dimension of More O'Ferrall-Jencks Diagram
|
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September 10,
2012 |
Energy research article one of the 20 most read
|
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August 22,
2012 |
Two new nationwide centers funded by DOE (total $13.1 million over the next five years)
|
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August 20,
2012 |
Ab Initio Carbon Capture in Open-Site Metal-Organic Frameworks
|
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August 16,
2012 |
New Efficient Methods for Predicting Kinetics of Combustion
|
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January 19,
2012 |
Reliable Kinetic Predictions for Key Butanol Combustion Reaction
|
| July 28,
2011 |
Graduate students
receive poster awards at WATOC Congress |
| March
02, 2011 |
Kinetic Isotope
Effects Predicted for an Enzymatic Reaction |
| January
28, 2011 |
Kinetic Isotope
Effects Predicted Correctly for a Mass Ratio of 36 |
| November
30, 2010 |
Potential Energy
Surfaces for Simulating Complex Chemical Processes |
| August
6, 2010 |
Computations Clarify
Oxidation Pathways |
| June
20, 2010 |
Transition states for
reactions of alcohols with the hydroperoxyl and methyl radicals |
| June
16, 2010 |
Kinetics of
Hydrogen-Transfer Isomerizations of Butoxyl Radicals |
| June
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) |
| June
5, 2010 |
Orbital-Dependent
Density Functionals for Chemical Catalysis |
| January 12,
2010 |
Least-action tunneling
paths |
| December
18, 2009 |
Mechanism of Water
Oxidation for the Ru-Hbpp Catalyst |
| November 5, 2009 |
A New Paradigm for
Biomolecular Simulations |
| August 27, 2009 |
Prof. York edits a new
book |
| May
29, 2009 |
Crystal structure of
octabromoditechnetate(III) and a multi-configurational quantum chemical
study of the quadruply bonded [M2X8]2-
dimers (M = Tc, Re; X = Cl, Br) |
| May 11, 2009 |
Consistent van der
Waals Radii |
| Feburary
17, 2009 |
Reduction of Nitrous
Oxide to Dinitrogen by a Mixed Valent Tricopper-Disulfido Cluster |
| April
21, 2008 |
Solvent Structure and
Ribozyme Catalysis |
| March
3, 2008 |
Force Fields For
Complex Reactions |
| February
25, 2008 |
Glimpses into the
mechanisms of RNA catalysis revealed by molecular simulations |
| February
12, 2008 |
Understanding Retention
in Reversed-Phase Liquid Chromatography |
| February 7, 2008 |
The SM8 Universal
Solvation Model (PDF
format) |
| February 7,
2008 |
Truhlar Group Research
Highlights (PowerPoint
format, PDF
format) |
| February 6, 2008 |
Toward Accurate
Potentials for Condensed-Phase Chemical Reactions: Electrostatically
Embedded Multi-Configuration Molecular Mechanics (PowerPoint format, PDF format) |
| November
7, 2007 |
A Copper-Oxo
Intermediate from O2? |
| June 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 |
| April 7, 2007 |
Truhlar Group Progress Report: NSF
Research |
| February
28, 2007 |
Quantum Chemical
Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI
Compounds [M = Ce(III), U(III)] |
| February
2, 2007 |
Current highlights in medicinal
chemistry and enzyme kinetics |
| February 1,
2007 |
Solvation research |
| January 31, 2007 |
Computational nanoscale science |
| January 30,
2007 |
Photochemical dynamics |
| January
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 |
| January
19, 2007 |
Insight into the role
of Mg(II) in hammerhead ribozyme catalysis from X-ray crystallography
and molecular dynamics simulation |
| July 10, 2006 |
Assessment of the Pairwise Additive
Approximation and Evaluation of Many-Body Terms for Water Clusters |
| February 15, 2006 |
Critical Properties of Aluminum |
| February 1, 2006 |
Simulating Fluid Phase Equilibria of
Water from First Principles |
| January 18st, 2006 |
Improved Density Functionals for Water |
| January 4, 2006 |
Enzyme Catalysis: Quantum Effects and
Non-perfect Synchronization |
| December 7, 2005 |
Improvement of charge-dependent
response properties in semiempirical QM/MM models for RNA catalysis |
| September 14, 2005 |
PM3BP
: A new semiempirical quantum model for hydrogen bonded nucleic acid
base pairs |
| August 31, 2005 |
Photodissociation of NH3 |
| August 9, 2005 |
Photodissociation of Ammonia |
| August 5, 2005 |
Improved Density Functionals for Water |
| August 4, 2005 |
Enzyme Catalysis: Quantum Effects and
Non-perfect Synchronization |
| May 11, 2005 |
Tuning the Diradical Character of meta-Arynes |
| April 13, 2005 |
The contribution of
phosphate-phosphate repulsions to the free energy of DNA bending |
| April 1, 2005 |
ECCC10 feauture paper:
QM/MM: What have we learned, where are we, and where do we go from here? |
| March 31, 2005 |
NSF annual report: Quantum mechanical
effects in complex systems |
| March 2, 2005 |
Quantum mechanical reaction rate
constants by vibrational configuration interaction |
| March
1, 2005 |
Computation-team to advance efficiency
of Naval energy |
| February 16, 2005 |
Molecular Rods of GaN Emit Blue Light |
| January 5, 2005 |
Simulating Green Solvents |
| November 24, 2004 |
New methods for
treatment of long-range electrostatic interactions in quantum
simulations of biochemical reactions |
| November 10, 2004 |
Dioxygen Activation at a Single Copper
Site |
| November 8, 2004 |
Quantum mechanical
reaction rate constants by vibrational configuration interaction |
| September 29, 2004 |
Multi-scale quantum models for RNA
catalysis |
| July
21, 2004 |
Hybrid QM/MM study of
thio effects in transphosphorylation reactions: the role of solvation |
| June 23, 2004 |
Liquid Water from First
Principles: Validation of Different Sampling Approaches |
| May 26, 2004 |
Combining
Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with
Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method |
| April 14, 2004 |
Design and application
of a multi-coefficient correlation method for dispersion interactions |
| January 21, 2004 |
Dynamics of an Enzymatic Substitution
Reaction in Haloalkane Dehalogenase |
| December 24, 2003 |
Insights into the
regioselectivity and RNA binding affinity of HIV-1 nucleocapsid protein
from linear-scaling quantum methods |
| December 11, 2003 |
DHFR kinetic isotope effects |
| December 10, 2003 |
Electronic Structure of
Group-13/Group-15 Materials |
| October 17, 2003 |
Quantum mechanical rare event sampling |
| October 3, 2003 |
Laser-controlled
chemistry: Modeling the photodissociation dynamics of LiFH with
semiclassical trajectories |
| October 2, 2003 |
Research Overview (PowerPoint format,
PDF format) |
| September 17, 2003 |
The Mechanism of Carbocation
Cyclization by Squalene Cyclase |
| July
23, 2003 |
Hybrid QM/MM study of
thio effects in transphosphorylation reactions in solution |
| July 9, 2003 |
Temperature Dependence
of Transfer Properties: Importance of Heat Capacity Effects |
| May 28th, 2003 |
What is the Mechanism
of Methane C-H Bond Activation by Metallocenes? |
| April 30, 2003 |
Probing dipole lattices at
molecule-metal interfaces |
| January 22, 2003 |
Spectroscopic and
theoretical characterization of tyrosyl radicals in dipeptides |
| January 8, 2003 |
Multicoefficient
Correlation Methods for Thermochemistry and Thermochemical Kinetics |
| December 12, 2002 |
Low Temperature Limit of a Chemical
Reaction Rate |
| December 11, 2002 |
Simulating the Nucleation of
Water/Ethanol and Water/Nonane Mixtures |
| October 16, 2002 |
Transition States for
Quantum Photochemistry and the Breakdown of the Born-Oppenheimer
Approximation for Laser-Induced Chemistry |
| October 2, 2002 |
Snapshots of Dioxygen Activation by
Copper |
| July 24, 2002 |
Bonding in hexacoordinate
silyl-palladium complexes |
| July
10, 2002 |
Solvation of Napthalene in
Supercritical Carbon Dioxide |
| June
12, 2002 |
Computational Methods for RNA Catalysis
|
| January 23, 2002 |
Substituent Effects on
Antitumor-Antibiotic Cyclizations |
| November 14, 2001 |
Influence of Analyte Overloading on
Retention in Gas-Liquid Chromatography |
| August 8, 2001 |
Quantum Mechanical Tunneling in
Methylamine Dehydrogenase |
| June
13, 2001 |
Self-Aggregation in Dilute Solutions of
1-Hexanol in n-Hexane |
| May 16, 2001 |
C-H Bond Activation by Ligated
bis(Oxo)dicopper Cores |
| May
2, 2001 |
Carbon Free Metallocenes: A New Area of
Inorganic Chemistry |
| February 7, 2001 |
High Resolution
Structure of the Human Protein Sarcolipin by NMR Spectroscopy |
| January 10, 2001 |
New Quantum Indices for Biological
Macromolecules |
| November 29, 2000 |
Monte Carlo Simulations of Superheated
Hydrogen Fluoride Vapor |
| November 15, 2000 |
Progress on the Four-Body Problem:
Quantum Mechanics of HF Dimer |
| November 1, 2000 |
Energy Components of Hydrogen-bonding
Interactions |
| October 4, 2000 |
IR Stretching Frequencies |
| September 6, 2000 |
Solute Partitioning between water and
(dry or wet) 1-octanol |
| July 26, 2000 |
Coupled Motion in the Quantum Dynamics
of Enzyme Reactions |
| June
28, 2000 |
New Quantum Methods for Enzyme
Reactions in Solution |
| February 23, 2000 |
Molecular Modeling of Supercritical
Fluid Extraction |
| February 9, 2000 |
Computational
Electrochemistry: Prediction of Environmentally Important Redox
Potentials |
| January 12, 2000 |
Self-assembled molecular electronics:
is the interface conducting? |
| December 1, 1999 |
New Quantum Methods for Enzyme
Reactions in Solution |
| October 20, 1999 |
Modeling the
Relationship between Sequence and Aminoacylation Activity for tRNA
Variants |
| September 8, 1999 |
Simulating Retention in Chromatography |
| July 14, 1999 |
Engineering Improved Pharmacophores |
