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- Computational Engineering and Science Program at the University of Utah
- A DFT Study of Interaction of Carbon Monoxide with Carbonaceous Materials Juan F. Espinal, Alejandro Montoya, Fanor Mondragon,*, and Thanh N. Truong*,
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- A theoretical study of adsorption of carbon monoxide on Ag-ZSM-5 zeolite Siriporn Jungsuttiwong , P.Khongpracha , T. N. Truong , and Jumras Limtrakul *
- Adsorption of Nitrogen Monoxide and Carbon Monoxide on Copper-Exchanged ZSM-5: A Cluster and Embedded Cluster Study
- A comparative study of time dependent quantum mechanical wave packet evolution methods
- Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases
- OXYGEN ADSORPTION ON NITROGEN CONTAINING CARBON SURFACES
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- Application of Chemical Graph Theory for Automated Mechanism Generation Artur Ratkiewicz*,, and Thanh N. Truong*,
- Carbon 41 (2003) 2939 CO adsorption on carbonaceous surfaces: a combined2
- Surface Science Letters Nature of the excited states of the rutile TiO2(110) surface
- Formation of CO precursors during char gasification with O2, CO2 and H2O
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- Adsorption of unsaturated hydrocarbons on zeolites: the eects of the zeolite framework on adsorption
- Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach
- Mechanisms of Hydrogen Exchange of Methane with H-Zeolite Y: An ab Initio Embedded Cluster Study
- Spin Contamination in Hartree-Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite
- A combined reaction class approach with integrated molecular orbital molecular orbital ,,IMOMO... methodology: A practical
- Z .Journal of Molecular Catalysis A: Chemical 153 2000 155163 www.elsevier.comrlocatermolcata
- 31 March 2000 Z .Chemical Physics Letters 320 2000 186193
- Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin: A Direct ab Initio
- 22 January 1999 Z .Chemical Physics Letters 299 1999 623629
- A reaction class approach for modeling gas phase reaction rates Thanh N. Truong,* Wendell T. Duncan and Max Tirtowidjojo
- Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes
- Molecular Modeling of Interactions in Zeolites: An Ab Initio Embedded Cluster Study of NH3 Adsorption in Chabazite
- 10 December 1999 Z .Chemical Physics Letters 314 1999 529533
- TheRate: Program for Ab Initio Direct Dynamics Calculations of Thermal and
- Solvent Effects on Structure and Reaction Mechanism: A Theoretical Study of [2 + 2] Polar Cycloaddition between Ketene and Imine
- Thermal Rates of Hydrogen Exchange of Methane with Zeolite: A Direct ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects
- A Direct Ab Initio Dynamics Study of the Water-Assisted Tautomerization of
- A theoretical approach for modeling reactivity at solidliquid interfaces Eugene V. Stefanovicha)
- An ab Initio Study on the Oxidative Coupling of Methane over a Lithium-Doped MgO Catalyst: Surface Defects and Mechanism
- Thermal and vibrational-state selected rates of the CH4 ClHCl CH3 Wendell T. Duncan and Thanh N. Truong
- A direct ab inifio dynamics approach for calculating thermal rate constants using variational transition state theory
- A combined quantum-classical dynamics method for calculating thermal rate constants of chemical reactions in solution
- The definition of reaction coordinates for reaction-path dynamics Gregory A. Natanson
- High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from Dimethylnitramine
- Ab Initio Study of Water Adsorption on r-Al2O3 (0001) Crystal Surface Vladimir Shapovalov and Thanh N. Truong*
- Carbon 40 (2002) 18631872 Adsorption on carbonaceous surfaces: cost-effective
- Interpolated variaitional transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions
- Theoretical Study of Mechanisms, Thermodynamics, and Kinetics of the Decomposition of Gas-Phase r-HMX (Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)
- Computational Science and Engineering On-line: an integrated web-based environment for multi-scale
- Coverage effects on adsorption of water in faujasite : an ab initio cluster and embedded cluster study
- Importance of Polarization in Simulations of Condensed Phase Energetic Materials Michael A. Johnson and Thanh N. Truong*
- Primary and Solvent Kinetic Isotope Effects in the Water-Assisted Tautomerization of Formamidine: An ab Initio Direct Dynamics Study
- A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules
- A full quantum embedded cluster study of proton siting in chabazite
- Erratum: ``Thermal and vibrational-state selected rates of the CH4 ClHCl CH3 reaction'' J. Chem. Phys. 103, 9642 ,,1995...
- 30 April 1999 Z .Chemical Physics Letters 304 1999 258264
- Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Angela Violi,*, Thanh N. Truong, and Adel F. Sarofim
- Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
- Thermal Rate Constants of the NO2 Fission Reaction of Gas Phase r-HMX: A Direct ab Initio Dynamics Study
- Quantum Mechanical Study of Molecular Weight Growth Process by Combination of Aromatic Molecules
- Fuel Chemistry Division Preprints 2001, 46(1), 217 CO2 ADSORPTION ON CARBONACEOUS SURFACES
- Application of Density Functional Theory to the Study of the Reaction of NO with Char-Bound Nitrogen during Combustion
- Branching Ratio and Pressure Dependent Rate Constants of Multichannel Unimolecular Decomposition of Gas-Phase r-HMX: An Ab Initio Dynamics Study
- Direct ab initio dynamics studies of proton transfer in hydrogen-bond Robert L. Bell and Thanh N. Truong
- A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3 CH3Cl
- Embedded density functional approach for calculations of adsorption on ionic crystals
- First-Principles Kinetics of CO Desorption from Oxygen Species on Carbonaceous Surface Alejandro Montoya, Fanor Mondragon,*, and Thanh N. Truong*,
- Fuel Chemistry Division Preprints 2001, 46(1), 215 CO DESORPTION FROM CARBONYL SURFACES
- Optimizing Efficiency of Perturbative Monte Carlo Method
- Theoretical Study of Adsorption of Water Dimer on the Perfect MgO(100) Surface: Molecular Adsorption versus Dissociative Chemisorption
- Theoretical Studies of Solid-Liquid Interfaces: Molecular Interactions at the MgO(001)-Water Interface
- An ab initio study of solvent shifts in vibrational spectra Eugene V. Stefanovicha)
- CO Desorption from Oxygen Species on Carbonaceous Surface: 1. Effects of the Local Structure of the Active Site and the Surface Coverage
- A coupled RISM/MD or MC simulation methodology for solvation free energies
- Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2004, 49 (2), xxxx DENSITY FUNCTIONAL THEORY STUDY OF
- Correlation between the Madelung field and the reactivity of the MgO low-coordinated surface sites
- Kinetics of nitric oxide desorption from carbonaceous surfaces
- A new direct a& inifio dynamics method for calculating thermal rate constants from density functional theory
- Kinetics of Hydrogen Abstraction Reaction Class H + H-C(sp3): First-Principles Predictions Using the Reaction Class Transition State Theory
- Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals
