| 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 |
