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Research Activities of the Morokuma Group PowerPoint PPT Presentation
Research Activities of the Morokuma Group - Search for new titanium-chelating bridged catalysts for olefin polymerization ... N nuclear quadrupole parameters in imidazole derivatives (Dr. Torrent) ...
Search for new titanium-chelating bridged catalysts for olefin polymerization ... N nuclear quadrupole parameters in imidazole derivatives (Dr. Torrent) ...
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Recent Developments and Applications of the DFTB Method Keiji Morokuma Cherry L' Emerson Center for PowerPoint PPT Presentation
Recent Developments and Applications of the DFTB Method Keiji Morokuma Cherry L' Emerson Center for - Recent Developments and Applications of the DFTB Method Keiji Morokuma Cherry L' Emerson Center for
Recent Developments and Applications of the DFTB Method Keiji Morokuma Cherry L' Emerson Center for
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Suprime-Cam Variability Survey for Faint AGN PowerPoint PPT Presentation
Suprime-Cam Variability Survey for Faint AGN - w/ Subaru/XMM-Newton Deep Survey (SXDS) Team ... Supernova Cosmology Project (SCP) Based on ... - Morokuma et al. 2008a, ApJ, in press, astro-ph/0712.3108 ...
w/ Subaru/XMM-Newton Deep Survey (SXDS) Team ... Supernova Cosmology Project (SCP) Based on ... - Morokuma et al. 2008a, ApJ, in press, astro-ph/0712.3108 ...
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Chain Propagation for Polyethylene and Polypropylene Polymerization with Late Metal Homogeneous Catalysts PowerPoint PPT Presentation
Chain Propagation for Polyethylene and Polypropylene Polymerization with Late Metal Homogeneous Catalysts - Dean M. Philipp, Richard P. Muller, and William A. Goddard, III. I. Why Late Metal Homogeneous Catalysts? II. What Makes a Good Catalyst? III. General Mechanism for ...
Dean M. Philipp, Richard P. Muller, and William A. Goddard, III. I. Why Late Metal Homogeneous Catalysts? II. What Makes a Good Catalyst? III. General Mechanism for ...
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DFTB-based QM/MD simulations of nanostructure formation processes far from thermodynamic equilibrium  Stephan Irle, Zhi Wang, Guishan Zheng, PowerPoint PPT Presentation
DFTB-based QM/MD simulations of nanostructure formation processes far from thermodynamic equilibrium Stephan Irle, Zhi Wang, Guishan Zheng, - DFTBbased QMMD simulations of nanostructure formation processes far from thermodynamic equilibrium S
DFTBbased QMMD simulations of nanostructure formation processes far from thermodynamic equilibrium S
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 PowerPoint PPT Presentation
- Helsinki-3 Direct Estimate of Conjugation, Hyperconjugation and Aromaticity With an Energy Decomposition Analysis Gernot Frenking Fachbereich Chemie, Philipps ...
Helsinki-3 Direct Estimate of Conjugation, Hyperconjugation and Aromaticity With an Energy Decomposition Analysis Gernot Frenking Fachbereich Chemie, Philipps ...
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DFT and VdW interactions PowerPoint PPT Presentation
DFT and VdW interactions - Title: Kein Folientitel Author: secretary Last modified by: elstner Created Date: 9/8/1999 7:05:58 AM Document presentation format: Bildschirmpr sentation
Title: Kein Folientitel Author: secretary Last modified by: elstner Created Date: 9/8/1999 7:05:58 AM Document presentation format: Bildschirmpr sentation
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Relativistic parameterization of the SCC-DFTB method PowerPoint PPT Presentation
Relativistic parameterization of the SCC-DFTB method - Institute of Molecular Science & Department of Applied Chemistry. National Chiao Tung University ... Comp. Phys. Comm. 9, 31 (1975) Density confinement. Spinor ...
Institute of Molecular Science & Department of Applied Chemistry. National Chiao Tung University ... Comp. Phys. Comm. 9, 31 (1975) Density confinement. Spinor ...
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Approximate methods for large molecular systems PowerPoint PPT Presentation
Approximate methods for large molecular systems - Approximate methods for large molecular systems Marcus Elstner Physical and Theoretical Chemistry, Technical University of Braunschweig Motivation Computational ...
Approximate methods for large molecular systems Marcus Elstner Physical and Theoretical Chemistry, Technical University of Braunschweig Motivation Computational ...
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Chemistry 6440 7440 PowerPoint PPT Presentation
Chemistry 6440 7440 - Gao, J. Methods and Applications of Combined Quantum mechanical and Molecular ... M. Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion ...
Gao, J. Methods and Applications of Combined Quantum mechanical and Molecular ... M. Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion ...
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Delay time distribution of type Ia supernovae PowerPoint PPT Presentation
Delay time distribution of type Ia supernovae - Nicki Mennekens, Dany Vanbeveren, Jean-Pierre De Greve & Erwin De Donder. 29/09/2009 ... Critical for understanding of galactic chemical evolution ...
Nicki Mennekens, Dany Vanbeveren, Jean-Pierre De Greve & Erwin De Donder. 29/09/2009 ... Critical for understanding of galactic chemical evolution ...
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The SCC-DFTB method applied to organic and biological systems: successes, extensions and problems. PowerPoint PPT Presentation
The SCC-DFTB method applied to organic and biological systems: successes, extensions and problems. - The SCC-DFTB method applied to organic and biological systems: successes, ... better basis sets (e.g. double zeta) higher order expansion. monopole multipole ...
The SCC-DFTB method applied to organic and biological systems: successes, ... better basis sets (e.g. double zeta) higher order expansion. monopole multipole ...
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Towards More Realistic Molecular Modeling of Homogenous Catalysis: Combined QM/MM and ab initio Molecular Dynamics Investigations PowerPoint PPT Presentation
Towards More Realistic Molecular Modeling of Homogenous Catalysis: Combined QM/MM and ab initio Molecular Dynamics Investigations - static, gas phase simulation of model system. Pure QM Results - Calculated Barriers ... Coupled AMBER with Car-Parrinello AIMD code. PAW code - Peter Bl chl of ...
static, gas phase simulation of model system. Pure QM Results - Calculated Barriers ... Coupled AMBER with Car-Parrinello AIMD code. PAW code - Peter Bl chl of ...
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DFT and VdW interactions PowerPoint PPT Presentation
DFT and VdW interactions - Zimmerli et al. JCP 120 (2004) 2693 ... Becke & Johnson JCP 124 (2006) 014104. Put it into the pseudopotential ... Elstner, Hobza et al. JCP 114 (2001) 5149 ...
Zimmerli et al. JCP 120 (2004) 2693 ... Becke & Johnson JCP 124 (2006) 014104. Put it into the pseudopotential ... Elstner, Hobza et al. JCP 114 (2001) 5149 ...
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QM/MM Calculations and Applications to Biophysics PowerPoint PPT Presentation
QM/MM Calculations and Applications to Biophysics - ... Problems Modelling Stratgies How much can we treat ? = How much can we afford How to model the environment ... pbc and Ewald summation ... SE-QM approx-DFT ...
... Problems Modelling Stratgies How much can we treat ? = How much can we afford How to model the environment ... pbc and Ewald summation ... SE-QM approx-DFT ...
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When is a Hydrogen Bond not a Hydrogen Bond? The Need for a Quantum-mechanically Consistent Definition PowerPoint PPT Presentation
When is a Hydrogen Bond not a Hydrogen Bond? The Need for a Quantum-mechanically Consistent Definition - When is a Hydrogen Bond not a Hydrogen Bond The Need for a Quantummechanically Consistent Definition
When is a Hydrogen Bond not a Hydrogen Bond The Need for a Quantummechanically Consistent Definition
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???:GAMESS????? PowerPoint PPT Presentation
???:GAMESS????? - SCFTYP= RHF ROHF UHF GVB MCSCF. Energy CDFP CDP CDP CDP CDFP. analytic gradient CDFP CDP CDP CDP CDFP
SCFTYP= RHF ROHF UHF GVB MCSCF. Energy CDFP CDP CDP CDP CDFP. analytic gradient CDFP CDP CDP CDP CDFP
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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. ...
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NIR OFFAXIS ICOS SPECTRUM OF THE NITRATE RADICAL: DOES THE VIBRATIONLESS 2E STATE OF NO3 UNDERGO STA PowerPoint PPT Presentation
NIR OFFAXIS ICOS SPECTRUM OF THE NITRATE RADICAL: DOES THE VIBRATIONLESS 2E STATE OF NO3 UNDERGO STA - Over 50 vibronic bands detected from 6500-11000 cm-1. Weak bands: 10-20 cm2 ... Herzberg-Teller Selection Rules limit vibronic levels that are seen. 41 : E ...
Over 50 vibronic bands detected from 6500-11000 cm-1. Weak bands: 10-20 cm2 ... Herzberg-Teller Selection Rules limit vibronic levels that are seen. 41 : E ...
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40 years of quantum chemistry from polywater to the real stuff PowerPoint PPT Presentation
40 years of quantum chemistry from polywater to the real stuff - Popkie, Kistenmacher, Clementi (IBM) J. Chem. Phys. 59, 1325 (1973) ... Matsuoka, Clementi, Yoshimine (IBM) J. Chem. Phys. 64,1351 (1976) ...
Popkie, Kistenmacher, Clementi (IBM) J. Chem. Phys. 59, 1325 (1973) ... Matsuoka, Clementi, Yoshimine (IBM) J. Chem. Phys. 64,1351 (1976) ...
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State Key Laboratory for Physical Chemistry of Solid Surfaces PowerPoint PPT Presentation
State Key Laboratory for Physical Chemistry of Solid Surfaces - Title: Author: Guest office Last modified by: Xin Lu Created Date: 4/16/2001 2:16:41 AM
Title: Author: Guest office Last modified by: Xin Lu Created Date: 4/16/2001 2:16:41 AM
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QM/MM%20Calculations%20and%20Applications%20to%20Biophysics PowerPoint PPT Presentation
QM/MM%20Calculations%20and%20Applications%20to%20Biophysics - QM/MM Calculations and Applications to Biophysics. Marcus Elstner ... Empirical Force Fields: Molecular Mechanics MM. models protein DNA structures quite well ...
QM/MM Calculations and Applications to Biophysics. Marcus Elstner ... Empirical Force Fields: Molecular Mechanics MM. models protein DNA structures quite well ...
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Progn PowerPoint PPT Presentation
Progn - Progn stico a curto e longo prazo de 214 casos de hidropsia fetal n o-imune Short-term and long-term outcomes of 214 cases of non-immune hydrops fetalis
Progn stico a curto e longo prazo de 214 casos de hidropsia fetal n o-imune Short-term and long-term outcomes of 214 cases of non-immune hydrops fetalis
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New Algorithms to make Quantum Monte Carlo more Efficient PowerPoint PPT Presentation
New Algorithms to make Quantum Monte Carlo more Efficient - New Algorithms to make Quantum Monte Carlo more Efficient. Daniel R. Fisher ... 'The underlying physical laws necessary for the. mathematical theory of a large ...
New Algorithms to make Quantum Monte Carlo more Efficient. Daniel R. Fisher ... 'The underlying physical laws necessary for the. mathematical theory of a large ...
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Subaru Telescope 2007 PowerPoint PPT Presentation
Subaru Telescope 2007 - Major Events in 2007. Call for the 1st ... The 1st Subaru International Conference (Dec 11-15) ... Winegar, Schubert, Scanlon. Directorate. Division Chief ...
Major Events in 2007. Call for the 1st ... The 1st Subaru International Conference (Dec 11-15) ... Winegar, Schubert, Scanlon. Directorate. Division Chief ...
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Robotic Nanocomponent PowerPoint PPT Presentation
Robotic Nanocomponent - Robotic Nanocomponent
Robotic Nanocomponent
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Naoki Yasuda, Mamoru Doi Utokyo, PowerPoint PPT Presentation
Naoki Yasuda, Mamoru Doi Utokyo, - SN Ia rate as a function of SFR of host galaxies. Two components ... Combine with photo-z of host galaxies? Different error properties are expected ...
SN Ia rate as a function of SFR of host galaxies. Two components ... Combine with photo-z of host galaxies? Different error properties are expected ...
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Solving multi-reference problems with a single-reference coupled-cluster method PowerPoint PPT Presentation
Solving multi-reference problems with a single-reference coupled-cluster method - Use FCI geometries, if possible. Or, use full-valence CASSCF geometries. CCL, UCCSD(T), and MRMP2 single-point energies are obtained to construct PES.
Use FCI geometries, if possible. Or, use full-valence CASSCF geometries. CCL, UCCSD(T), and MRMP2 single-point energies are obtained to construct PES.
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Three C-H ?-Bonds Activated in Propane by the CpW(NO)(=CH2) Carbene Complex PowerPoint PPT Presentation
Three C-H ?-Bonds Activated in Propane by the CpW(NO)(=CH2) Carbene Complex - Three C-H -Bonds Activated in Propane by the CpW(NO)(=CH2) Carbene Complex Yubo Fan and Michael B. Hall Department of Chemistry, Texas A&M University, College Station ...
Three C-H -Bonds Activated in Propane by the CpW(NO)(=CH2) Carbene Complex Yubo Fan and Michael B. Hall Department of Chemistry, Texas A&M University, College Station ...
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Density Functional Study of Neutral Salicylaldiminato NiII Complexes as Olefin Polymerization Cataly PowerPoint PPT Presentation
Density Functional Study of Neutral Salicylaldiminato NiII Complexes as Olefin Polymerization Cataly - larger effect of 2.7 kcal/mol on the dissociation enthalpy. ... The calculated barriers and enthalpy changes suggest that the addition of bulky ...
larger effect of 2.7 kcal/mol on the dissociation enthalpy. ... The calculated barriers and enthalpy changes suggest that the addition of bulky ...
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Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectrosc PowerPoint PPT Presentation
Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectrosc - The overlapping acidity constants of the compounds, including five-membered ... of Hammett Acidity Functions to Substituted Pyridines and Pyridine 1-oxides. ...
The overlapping acidity constants of the compounds, including five-membered ... of Hammett Acidity Functions to Substituted Pyridines and Pyridine 1-oxides. ...
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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 ...
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Computational Research Needs for Alternative and Renewable Energy PowerPoint PPT Presentation
Computational Research Needs for Alternative and Renewable Energy - Computational Research Needs for Alternative and Renewable Energy
Computational Research Needs for Alternative and Renewable Energy
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Opportunities for Biological Consortia on HPCx Code Capabilities and Performance PowerPoint PPT Presentation
Opportunities for Biological Consortia on HPCx Code Capabilities and Performance - Opportunities for Biological Consortia on HPCx. Code Capabilities and Performance ... Parallelepiped periodic boundaries. Truncated octahedral periodic boundaries ...
Opportunities for Biological Consortia on HPCx. Code Capabilities and Performance ... Parallelepiped periodic boundaries. Truncated octahedral periodic boundaries ...
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Computational Quantum Chemistry Part I' Obtaining Properties PowerPoint PPT Presentation
Computational Quantum Chemistry Part I' Obtaining Properties - ... their equilibrium states at standard pressure, typically 1 atm or 1 bar (0.1 MPa) ... CBS methods are compound methods that give impressive results. ...
... their equilibrium states at standard pressure, typically 1 atm or 1 bar (0.1 MPa) ... CBS methods are compound methods that give impressive results. ...
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A1263195019WYPOz PowerPoint PPT Presentation
A1263195019WYPOz - GDR ' Agr gation, Fragmentation et Thermodynamique des Syst mes Complexes Isol s ' ... Approches actuelles : M thodes quantiques croissance lin aire ...
GDR ' Agr gation, Fragmentation et Thermodynamique des Syst mes Complexes Isol s ' ... Approches actuelles : M thodes quantiques croissance lin aire ...
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