33 Truhlar PPTs View free & download

Current Research In The Truhlar Group PowerPoint PPT Presentation

Current Research In The Truhlar Group - Solvation and Electrochemistry (Adam Chamberlin and Aleksandr Marenich, ... Solvation And Electrochemistry. Applications of SM8, a new solvation model (A. Marenich) ...

Solvation and Electrochemistry (Adam Chamberlin and Aleksandr Marenich, ... Solvation And Electrochemistry. Applications of SM8, a new solvation model (A. Marenich) ...

| PowerPoint PPT presentation | free to download

Truhlar Group Research Snapshot of research on Oct. 2, 2003 PowerPoint PPT Presentation

Truhlar Group Research Snapshot of research on Oct. 2, 2003 - Truhlar Group Research. Snapshot of research on Oct. 2, 2003. Graduate Students. Vanessa Audette ... Vanessa. Propagator is written as a sum over all paths ...

Truhlar Group Research. Snapshot of research on Oct. 2, 2003. Graduate Students. Vanessa Audette ... Vanessa. Propagator is written as a sum over all paths ...

| PowerPoint PPT presentation | free to download

Computational Challenges in the Simulation of Water PowerPoint PPT Presentation

Computational Challenges in the Simulation of Water - Computational Challenges in the Simulation of Water & Ice: the Motivation for an Improved Description of Water-Water Interactions ROH = 0.9572

Computational Challenges in the Simulation of Water & Ice: the Motivation for an Improved Description of Water-Water Interactions ROH = 0.9572

| PowerPoint PPT presentation | free to view

The SM8 Universal Solvation Model PowerPoint PPT Presentation

The SM8 Universal Solvation Model - Modeling solute molecules in liquid solutions can be accomplished efficiently ... useful for predicting, inter alia, the critically important property ...

Modeling solute molecules in liquid solutions can be accomplished efficiently ... useful for predicting, inter alia, the critically important property ...

| PowerPoint PPT presentation | free to download

Recent developments in ADF PowerPoint PPT Presentation

Recent developments in ADF - ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

| PowerPoint PPT presentation | free to download

Amnon Kohen - Amnon Kohen. Departments of Chemistry. and Cell and Molecular ... CRC Press: Boca Raton, Fl., 1991, pp 181-202. http://cricket.chem.uiowa.edu/~kohen/tools.html ...

Amnon Kohen. Departments of Chemistry. and Cell and Molecular ... CRC Press: Boca Raton, Fl., 1991, pp 181-202. http://cricket.chem.uiowa.edu/~kohen/tools.html ...

| PowerPoint PPT presentation | free to view

Photodissociation of NH3 PowerPoint PPT Presentation

Photodissociation of NH3 - ... potential energy surfaces using the fourfold way direct diabatization scheme. This method allows one to avoid the problem of fitting nonsmooth potentials and ...

... potential energy surfaces using the fourfold way direct diabatization scheme. This method allows one to avoid the problem of fitting nonsmooth potentials and ...

| PowerPoint PPT presentation | free to view

Aluminum Nanoparticles: Energetics, Structure, and Chemical Imaging at 0 K and Finite Temperature PowerPoint PPT Presentation

Aluminum Nanoparticles: Energetics, Structure, and Chemical Imaging at 0 K and Finite Temperature - Other oblate spheroids: Hockey puck: L = 0.600. Earth: L = 0.997. Prolates: 3 L 1 ... Oblates: 0 L 1. L definition from. Mingos, McGrady, Rohl (1992) 1.0 ...

Other oblate spheroids: Hockey puck: L = 0.600. Earth: L = 0.997. Prolates: 3 L 1 ... Oblates: 0 L 1. L definition from. Mingos, McGrady, Rohl (1992) 1.0 ...

| PowerPoint PPT presentation | free to download

Solvation Models and 2. Combined QM / MM Methods PowerPoint PPT Presentation

Solvation Models and 2. Combined QM / MM Methods - Title: Calculating Molecular Properties Author: Chemistry Last modified by: UNCW Created Date: 1/16/2000 2:26:33 PM Document presentation format: On-screen Show

Title: Calculating Molecular Properties Author: Chemistry Last modified by: UNCW Created Date: 1/16/2000 2:26:33 PM Document presentation format: On-screen Show

| PowerPoint PPT presentation | free to download

EE194WIR Projects PowerPoint PPT Presentation

EE194WIR Projects - EE-194WIR Projects. J2ME-based Mobile Phone Game Application ... Tic-Tac-Toe 2 players. Number Pad emulates ... on Windows using Cygwin unix environment ...

EE-194WIR Projects. J2ME-based Mobile Phone Game Application ... Tic-Tac-Toe 2 players. Number Pad emulates ... on Windows using Cygwin unix environment ...

| PowerPoint PPT presentation | free to download

Theory and Modeling of Rare Events - Theory and Modeling of Rare Events

Theory and Modeling of Rare Events

| PowerPoint PPT presentation | free to download

a. Semi-empirical methods PowerPoint PPT Presentation

a. Semi-empirical methods - Additional Quantum-based Methods a. Semi-empirical methods b. Density functional theory c. Molecular Orbital Applications

Additional Quantum-based Methods a. Semi-empirical methods b. Density functional theory c. Molecular Orbital Applications

| PowerPoint PPT presentation | free to download

Photochemistry: adiabatic and nonadiabatic molecular dynamics with PowerPoint PPT Presentation

Photochemistry: adiabatic and nonadiabatic molecular dynamics with - Title: Slide 1 Author: itc Last modified by: mario Created Date: 11/7/2005 12:03:23 PM Document presentation format: On-screen Show Company: univie Other titles

Title: Slide 1 Author: itc Last modified by: mario Created Date: 11/7/2005 12:03:23 PM Document presentation format: On-screen Show Company: univie Other titles

| PowerPoint PPT presentation | free to download

Kloster Banz (near Bamberg), Germany PowerPoint PPT Presentation

Kloster Banz (near Bamberg), Germany - Friday Morning, January 11, 2002. T.Ziegler, Department of Chemistry University of ... 3. Photo-dissociation of H2 or H from metal complexes (c) M.-C. Heitz, C. ...

Friday Morning, January 11, 2002. T.Ziegler, Department of Chemistry University of ... 3. Photo-dissociation of H2 or H from metal complexes (c) M.-C. Heitz, C. ...

| PowerPoint PPT presentation | free to view

QuantumClassical MeanField Approach for the Stochastic Schrodiner Equation Oleg Prezhdo Department o PowerPoint PPT Presentation

QuantumClassical MeanField Approach for the Stochastic Schrodiner Equation Oleg Prezhdo Department o - Time domain: overlap decays with time. wave-packets decohere ... harmonic bath produces minimum uncertainty wavepackets = Gaussian methods ...

Time domain: overlap decays with time. wave-packets decohere ... harmonic bath produces minimum uncertainty wavepackets = Gaussian methods ...

| PowerPoint PPT presentation | free to view

Electrostatics PowerPoint PPT Presentation

Electrostatics - http://bcr.musc.edu/manuals/delphi.htm. param files (copy to local directory) ... see AMBER 10 manual. also SASA term in CHARMM 19 (EFF1) ...

http://bcr.musc.edu/manuals/delphi.htm. param files (copy to local directory) ... see AMBER 10 manual. also SASA term in CHARMM 19 (EFF1) ...

| PowerPoint PPT presentation | free to download

Van der Waals Wells are Important in Chemical Reactions PowerPoint PPT Presentation

Van der Waals Wells are Important in Chemical Reactions - And, the theory of isotope effects was derived from it. ... Cl reactions that are in atmospheric chemistry and photochemical air pollution. ...

And, the theory of isotope effects was derived from it. ... Cl reactions that are in atmospheric chemistry and photochemical air pollution. ...

| PowerPoint PPT presentation | free to view

Nonadiabatic Dynamics PowerPoint PPT Presentation

Nonadiabatic Dynamics - ... section for the reactive channel of F HD HF D ... The time-independent calculations were carried out on Capecchi and Werner (CW) diabatic PESs ...

... section for the reactive channel of F HD HF D ... The time-independent calculations were carried out on Capecchi and Werner (CW) diabatic PESs ...

| PowerPoint PPT presentation | free to view

Multidisciplinary Research Program of the University Research Initiative MURI PowerPoint PPT Presentation

Multidisciplinary Research Program of the University Research Initiative MURI - design and discovery of new ones. A practical method for predicting solvation and separation ... from the flame to burning surface. ...

design and discovery of new ones. A practical method for predicting solvation and separation ... from the flame to burning surface. ...

| PowerPoint PPT presentation | free to view

DEVELOPPEMENTS THEORIQUES AUTOUR DE LA FONCTIONNELLE DE CORRELATION DE RAGOT ET CORTONA PowerPoint PPT Presentation

DEVELOPPEMENTS THEORIQUES AUTOUR DE LA FONCTIONNELLE DE CORRELATION DE RAGOT ET CORTONA - Laboratoire d'Electrochimie et de Chimie Analytique, UMR 7575. Ecole Nationale Sup rieure ... semble indispensable pour trouver un minimum avec un angle aigu 1 pour Ag3 ...

Laboratoire d'Electrochimie et de Chimie Analytique, UMR 7575. Ecole Nationale Sup rieure ... semble indispensable pour trouver un minimum avec un angle aigu 1 pour Ag3 ...

| PowerPoint PPT presentation | free to view

Free Energy of Catalytic Reactions by Density Functional Theory PowerPoint PPT Presentation

Free Energy of Catalytic Reactions by Density Functional Theory - Free Energy of Catalytic Reactions by Density Functional Theory ... Our calculations employing the M06-L density functional and the SMD solvation model reproduce the ...

Free Energy of Catalytic Reactions by Density Functional Theory ... Our calculations employing the M06-L density functional and the SMD solvation model reproduce the ...

| PowerPoint PPT presentation | free to download

Recent developments in ADF - ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

| PowerPoint PPT presentation | free to download

Development of QMMM approaches PowerPoint PPT Presentation

Development of QMMM approaches - P. Amara and M. Field Combined Quantum Mechanics and Molecular Mechanics Potentials, ... pas de param tre g om trique additionnel - pas de probl me de ...

P. Amara and M. Field Combined Quantum Mechanics and Molecular Mechanics Potentials, ... pas de param tre g om trique additionnel - pas de probl me de ...

| PowerPoint PPT presentation | free to view

Toward Accurate Potentials for Condensed-Phase Chemical Reactions: PowerPoint PPT Presentation

Toward Accurate Potentials for Condensed-Phase Chemical Reactions: - ... Configuration Molecular Mechanics ... In these approaches, the reaction center ... Combined Density Functional and Molecular Mechanical Method,' Journal of ...

... Configuration Molecular Mechanics ... In these approaches, the reaction center ... Combined Density Functional and Molecular Mechanical Method,' Journal of ...

| PowerPoint PPT presentation | free to view

Combined Quantummechanics Molecularmechanics PowerPoint PPT Presentation

Combined Quantummechanics Molecularmechanics - What is the role of the protein environment? ... P450: Structure, Mechanisms and Biochemistry, 2nd ed.; Plenum Press: New York, 1995; Vol. 2. ...

What is the role of the protein environment? ... P450: Structure, Mechanisms and Biochemistry, 2nd ed.; Plenum Press: New York, 1995; Vol. 2. ...

| PowerPoint PPT presentation | free to view

Modeling real molecules in virtual water. PowerPoint PPT Presentation

Modeling real molecules in virtual water. - ... bound 0.4 ns MD simulation Using Molecular Dynamics based on the Generalized Born model to simulate protein-protein docking. barnase barstar Molecular ... tool to ...

... bound 0.4 ns MD simulation Using Molecular Dynamics based on the Generalized Born model to simulate protein-protein docking. barnase barstar Molecular ... tool to ...

| PowerPoint PPT presentation | free to view

Hybrid QuantumClassical Molecular Dynamics of Hydrogen Transfer Reactions in Enzymes PowerPoint PPT Presentation

Hybrid QuantumClassical Molecular Dynamics of Hydrogen Transfer Reactions in Enzymes - Plapp and coworkers, Biochemistry 32, 11186 (1993) ... Crystal structure: 1rx2, Sawaya and Kraut, Biochemistry 1997. DHFR Reaction ...

Plapp and coworkers, Biochemistry 32, 11186 (1993) ... Crystal structure: 1rx2, Sawaya and Kraut, Biochemistry 1997. DHFR Reaction ...

| PowerPoint PPT presentation | free to view

Innovation without Limits SGI High Performance Computing PowerPoint PPT Presentation

Innovation without Limits SGI High Performance Computing - Focus on the technical computing market ... US Air Force. U Montreal. Total SA. U of MN Supercomputing Inst. Oak Ridge National Lab ...

Focus on the technical computing market ... US Air Force. U Montreal. Total SA. U of MN Supercomputing Inst. Oak Ridge National Lab ...

| PowerPoint PPT presentation | free to view

Solvation Models and 2' Combined QM MM Methods - Some use atom-centered charges, such as Mulliken charges, considered to be at the center of a sphere representing each atom as in the vdW model ...

Some use atom-centered charges, such as Mulliken charges, considered to be at the center of a sphere representing each atom as in the vdW model ...

| PowerPoint PPT presentation | free to view

AO050203 1 - Open House Schedule ... 9:15 9:45 a.m. Grid Computing - Jon Weissman ... 12:15 12:30 p.m. Keynote in 402: Kate Rubin, MHTA ...

Open House Schedule ... 9:15 9:45 a.m. Grid Computing - Jon Weissman ... 12:15 12:30 p.m. Keynote in 402: Kate Rubin, MHTA ...

| PowerPoint PPT presentation | free to view

Exploring Potential Energy Surfaces by Ab Initio Molecular Dynamics - Exploring Potential Energy Surfaces by Ab Initio Molecular Dynamics

Exploring Potential Energy Surfaces by Ab Initio Molecular Dynamics

| PowerPoint PPT presentation | free to download

Evolution of Computational Approaches in NWChem PowerPoint PPT Presentation

Evolution of Computational Approaches in NWChem - A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

| PowerPoint PPT presentation | free to view

Virtual Laboratory for Earth and Planetary Materials, VLab Renata Wenztcovitch, Yousef Saad, Ilja Si PowerPoint PPT Presentation

Virtual Laboratory for Earth and Planetary Materials, VLab Renata Wenztcovitch, Yousef Saad, Ilja Si - Virtual Laboratory for Earth and Planetary Materials, VLab ... Beyond Earth. 7/22. The Puzzle Earth (II) Motivations for Large Scale Computations ...

Virtual Laboratory for Earth and Planetary Materials, VLab ... Beyond Earth. 7/22. The Puzzle Earth (II) Motivations for Large Scale Computations ...

| PowerPoint PPT presentation | free to download

Truhlar PowerPoint PPT Presentations