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- Theor Chem Account (2008) 120:215241 DOI 10.1007/s00214-007-0310-x
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- Faraday Discuss. Chem. SOC.,1991, 91, 289-304 Quantum-dynamical Characterization of Reactive
- Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen
- Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions
- In final form April 14, 2010
- Ann.Rev.Phys. Chem.1984.35: 159~89 Copyright1984by AnnualReviewsInc. All rights reserved
- Computational Chemical Dynamics of Complex Systems University of Minnesota
- Calculation of semiconductor band gaps with the M06-L density functional Yan Zhao and Donald G. Truhlara
- Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane
- A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations
- December 7, 2006 Prepared for J. Phys. Chem.
- July 18 , 2006 Final Author Version
- Kinetics of hydrogen-transfer isomerizations of butoxyl radicalsw Jingjing Zheng and Donald G. Truhlar*
- Photochemical Dynamics in the Truhlar Group
- Author's Copy 2Reviews in Mineralogy & Geochemistry
- How well can new-generation density functional methods describe stacking interactions in biological systems?w
- Supporting Information for: Electrostatically Embedded Many-Body Expansion for Large Systems, with
- Supporting information for Tests of the RPBE, revPBE, -HCTHhyb, B97X-D, and MOHLYP
- A Density Functional That Accounts for Medium-Range
- Density functional study of CO and NO adsorption on Ni-doped MgO,,100... Rosendo Valero,1,2,a
- Oct. 12, 2005 QM/MM: What have we learned, where are we, and where
- A study of the ground and excited states of Al3 and Al3 Computational analysis of the 488 nm anion photoelectron spectrum
- "Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals," J. Zheng and D. G. Truhlar, Physical Chemistry Chemical Physics,
- Exciplex funnel resonances in chemical reaction dynamics: The nonadiabatic tunneling case associated with an avoided
- Letter in JPC A October 31, 2006
- January 28, 2011 Kinetic Isotope Effects Predicted Correctly for a Mass Ratio of 36
- Current Research In TheCurrent Research In The TruhlarTruhlar GroupGroup
- Improved Density Functionals for Water University of Minnesota
- Minnesota Solvent Descriptor Database Paul Winget, Derek M. Dolney, David J. Giesen, Christopher J. Cramer,
- Truhlar Research Group Phone List Group members Office Phone number
- Faraday Discuss. Chem. SOC.,1987, 84, 371-385 2?*Calculations of Accurate Quantal-dynamical Reactive
- J. CHEM. SOC. FARADAY TRANS., 1990, 86(10), 1705-1719 1705 Exact Quantum Dynamics and Tests of the Distorted-wave
- J. CHEM. FARADAY TRANS., 1994, 90(12), 1715-1725 1715 Variational Transition-state Theory and Semiclassical Tunnelling
- Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing
- page 1 of 15 SUPPLEMENTARY MATERIAL for electronic deposition
- Introductory lecture: Nonadiabatic effects in chemical dynamics Ahren W. Jasper, Chaoyuan Zhu, Shikha Nangia and Donald G. Truhlar
- Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kineticsw
- Electronic Supplementary Material for PCCP This journal is The Owner Societies 2005
- Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope
- Supporting Information for Combined Valence Bond-Molecular Mechanics Potential Energy
- Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical
- Modeling the Kinetics of Bimolecular Reactions Antonio Fernandez-Ramos
- Comparative assessment of density functional methods for 3d transition-metal chemistry
- Final Author Version Prepared for J. Phys. Chem. A
- Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications
- J. Chem. Phys., in press. Final author version
- A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
- November 30, 2006 Final Author's Version
- Supporting Information for: Single-Ion Solvation Free Energies and the
- Supporting Information: Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types
- Prepared for Theor. Chem. Acc. (Fernando Bernardi memorial issue) November 6, 2006
- Theor Chem Acc DOI 10.1007/s00214-006-0237-7
- Prepared for JCTC January 10, 2007
- Supporting Information for: Adaptive Partitioning in Combined Quantum Mechanical and Molecular
- Supporting Information for: A Density Functional for Spectroscopy: No Long-Range Self-Interaction
- prepared for J. Phys. Chem. C revised Jan. 16, 2007
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- Supporting Information for: Electrostatically Embedded Many-Body Correlation Energy, with Applications to
- Computational characterization and modeling of buckyball tweezers: density functional study of concaveconvex p p interactionsw
- Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
- Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight LiebOxford bound
- Mixed quantum/classical investigation of the photodissociation of NH3,,A~ ... and a practical method for maintaining zero-point energy
- Algorithmic decoherence time for decay-of-mixing nonBornOppenheimer Shu Chun Cheng,1
- Effects of 18 O isotopic substitution on the rotational spectra and potential
- Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions
- Coupled-surface investigation of the photodissociation of NH3,,A~ ...: Effect of exciting the symmetric and antisymmetric stretching modes
- Homogeneous nucleation with magic numbers: Aluminum Steven L. Girshick,1,a
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- Annu. Rev. Phys. Chem. 2002. 53:467505 First published as a Review In Advance on 20 December 2001.
- Cramer, C. J.; Truhlar, D. G. "SMx Continuum Models for Condensed Phases" in Trends and Perspectives in Modern Computational Science; Lecture Series on Computer and Computational
- Quantum Catalysis in Enzymes AGNIESZKA DYBALA-DEFRATYKA,a
- 2011 INCITE Awards Title: Potential Energy Surfaces for Simulating Complex Chemical Processes
- Toward Accurate Potentials for Condensed-Phase Chemical Reactions: Electrostatically Embedded Multi-Configuration Molecular Mechanics
- Three-Year Progress Report: NSF Research April 7, 2007
- Medicinal Chemistry and Enzyme Kinetics
- ThermochemicalThermochemical Kinetics, EnvironmentalKinetics, Environmental Dynamics, PlanetaryDynamics, Planetary and Earth Sciencesand Earth Sciences,,
- November 8, 2004 Quantum mechanical reaction rate constants
- Nanoscale Science in the Truhlar Group
- Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption
- This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 1088510907 10885 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1088510907
- Prepared for J. Phys. Chem. A March 20, 2007
- Virtual Laboratory for Earth and Planetary Materials, VLab Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
- Dynamics of the reaction: a comparison of crossedCl + H molecular beam experiments with quasiclassical trajectory and
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- The SM8 Universal Solvation Model Christopher J. Cramer and Donald G. Truhlar, University of Minnesota
- Truhlar Group ResearchTruhlar Group Research Snapshot of research on Oct. 2, 2003Snapshot of research on Oct. 2, 2003
- Chemical & Engineering News Serving the chemical, life sciences and laboratory worlds
- are crucial for determining state-to-state cross sections, especially when the product energy distribution is nonstatistical. We find that
- Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved PitzerGwinn approximations
- Prepared for JCTC April 20, 2007
- Supporting Information for Improved direct diabatization and coupled potential energy surfaces
- Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition
- Unpublished errata for "The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States,
- Prepared for J. Phys. Chem. A September 4, 2007
- Non-Born-Oppenheimer molecular dynamics of NaFH photodissociation Ahren W. Jaspera
- Faraday Discuss., 1998, 110, 521535 Chemical Reaction Theory
- Solvation in the Cramer-Truhlar Developing solvation models that permit the
- Tests of second-generation and third-generation density functionals for thermochemical kineticsy
- J. Chem. Phys., in press Final author version
- Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic
- Tests of the RPBE, revPBE, -HCTHhyb, B97X-D, and MOHLYP density functional approximations and 29 others against representative
- Nonadiabatic effects in CBr bond scission in the photodissociation of bromoacetyl chloride
- The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
- . Ann.Rev.Phys.Chem.1976.27:1--43 Copyright1976by AnnualReviewsInc. All rights reserved
- THE JOURNAL OF CHEMICAL PHYSICS 134, 094302 (2011) High-level direct-dynamics variational transition state theory calculations
- Nov. 30, 2010 Potential Energy Surfaces for Simulating Complex Chemical
- Preparation Date: May 5, 2006 Supporting Information for
- Erratum: "Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case
- This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 1368313689 13683 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1368313689
- Develop and implement highly accurate and efficient computational
- Orbital-Dependent Density Functionals for Catalysis Pd interactions with polyenes in complexes
- THE JOURNAL OF CHEMICAL PHYSICS 135, 044118 (2011) Density functional study of multiplicity-changing valence and Rydberg
- WangandTruhlarNSFresearch,Feb.2011 Computations on complex systems are a current frontier of
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- New Density Functionals DFT is the most successful method for
- THE JOURNAL OF CHEMICAL PHYSICS 135, 084107 (2011) Incorporation of charge transfer into the explicit polarization fragment
- THE JOURNAL OF CHEMICAL PHYSICS 135, 191102 (2011) Communication: A global hybrid generalized gradient approximation to the
- THE JOURNAL OF CHEMICAL PHYSICS 135, 184310 (2011) Kinetics of the reaction of the heaviest hydrogen atom with H2, the
- Bibliography of Donald G. Truhlar, part 3, page 1 Distributed Computer Programs
- Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal Prasenjit Seal, Ewa Papajak, Tao Yu, and Donald G. Truhlar
