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DFTB Symposium PowerPoint PPT Presentation
DFTB Symposium - Max-Planck-Institut f r Kohlenforschung, M lheim, Germany ... Reference energies from single-point counterpoise-corrected MP2//B3LYP ...
Max-Planck-Institut f r Kohlenforschung, M lheim, Germany ... Reference energies from single-point counterpoise-corrected MP2//B3LYP ...
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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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Applications of SCC-DFTB method in important chemical systems PowerPoint PPT Presentation
Applications of SCC-DFTB method in important chemical systems - Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...
Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...
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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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CMx Charges for SCC-DFTB and Some GaN Vignettes PowerPoint PPT Presentation
CMx Charges for SCC-DFTB and Some GaN Vignettes - CMx Charges for SCC-DFTB and Some GaN Vignettes. Christopher J. Cramer ... [hexa-nitrohexaaza-iso-wurtzitane] CM3 Delivers Consistent Partial Atomic Charges ...
CMx Charges for SCC-DFTB and Some GaN Vignettes. Christopher J. Cramer ... [hexa-nitrohexaaza-iso-wurtzitane] CM3 Delivers Consistent Partial Atomic Charges ...
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Wafers, platelets, rods and spheres: Using DFTB to determine the structural minima of atomic cluster PowerPoint PPT Presentation
Wafers, platelets, rods and spheres: Using DFTB to determine the structural minima of atomic cluster - Bulk fragments not favorable for clusters due to surface dangling bonds ... Oblate: I1,I2 1. JN : M. Koskinen et al., Z. Phys. D:At., Mol. Clusters. 35, 285 (1995) ...
Bulk fragments not favorable for clusters due to surface dangling bonds ... Oblate: I1,I2 1. JN : M. Koskinen et al., Z. Phys. D:At., Mol. Clusters. 35, 285 (1995) ...
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Application of DFTB in molecular electronics PowerPoint PPT Presentation
Application of DFTB in molecular electronics - ... in molecular electronics. Jeffrey R Reimers, Gemma C. Solomon, Zheng-Li Cai, Noel S. Hush, ... Theoretical Physics Department, University of Bremen, Germany ...
... in molecular electronics. Jeffrey R Reimers, Gemma C. Solomon, Zheng-Li Cai, Noel S. Hush, ... Theoretical Physics Department, University of Bremen, Germany ...
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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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An%20approximate%20DFT-method%20to%20understand%20complex%20materials%20structures,%20properties%20and%20functions PowerPoint PPT Presentation
An%20approximate%20DFT-method%20to%20understand%20complex%20materials%20structures,%20properties%20and%20functions - An approximate DFTmethod to understand complex materials structures, properties and functions
An approximate DFTmethod to understand complex materials structures, properties and functions
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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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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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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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Structure and dynamics of b-cyclodextrin and glycine at quantum mechanical level PowerPoint PPT Presentation
Structure and dynamics of b-cyclodextrin and glycine at quantum mechanical level - 1. Structure and dynamics of b-cyclodextrin and glycine at quantum ... Dihedral angles: C2C3C4C5 O4O4'O4''O4''' Angles: C1O4'C4' O4O4'O4'' 15. 128. 2 126. 9 129 ...
1. Structure and dynamics of b-cyclodextrin and glycine at quantum ... Dihedral angles: C2C3C4C5 O4O4'O4''O4''' Angles: C1O4'C4' O4O4'O4'' 15. 128. 2 126. 9 129 ...
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THE SIMULATION OF MOLECULAR AND ORGANIC DEVICES: A CRITICAL REVIEW AND A LOOK AT FUTURE DEVELOPMENTS PowerPoint PPT Presentation
THE SIMULATION OF MOLECULAR AND ORGANIC DEVICES: A CRITICAL REVIEW AND A LOOK AT FUTURE DEVELOPMENTS - Simulation Model OTFT characteristics Transfer Characteristics Experimental determination of mobility Output characteristics: ...
Simulation Model OTFT characteristics Transfer Characteristics Experimental determination of mobility Output characteristics: ...
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Folie 1 PowerPoint PPT Presentation
Folie 1 - Approximation for VXC LDA (LDA Local Density Approximation) Gradient expansion GGA ... Heteronuclear Systems. A - B. Charge transfer A B not in real space!! qA, qB ...
Approximation for VXC LDA (LDA Local Density Approximation) Gradient expansion GGA ... Heteronuclear Systems. A - B. Charge transfer A B not in real space!! qA, qB ...
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OUR CORPORATE SPONSORS PowerPoint PPT Presentation
OUR CORPORATE SPONSORS - A Comparison of Ground and Excited State Properties Using ... Curcumin. Computed Measured AM1/RPA/COSMO. Abs. Fl. Abs. Fl. Cyclohexane 422 489 67 409 444 35 ...
A Comparison of Ground and Excited State Properties Using ... Curcumin. Computed Measured AM1/RPA/COSMO. Abs. Fl. Abs. Fl. Cyclohexane 422 489 67 409 444 35 ...
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Eigenvalue%20Problems%20in%20Nanoscale%20Materials%20Modeling PowerPoint PPT Presentation
Eigenvalue%20Problems%20in%20Nanoscale%20Materials%20Modeling - Eigenvalue Problems in Nanoscale Materials Modeling Hong Zhang Computer Science, Illinois Institute of Technology Mathematics and Computer Science, Argonne National ...
Eigenvalue Problems in Nanoscale Materials Modeling Hong Zhang Computer Science, Illinois Institute of Technology Mathematics and Computer Science, Argonne National ...
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Development and application of hybrid QM/MM reaction path methods PowerPoint PPT Presentation
Development and application of hybrid QM/MM reaction path methods - Development and application of hybrid QMMM reaction path methods
Development and application of hybrid QMMM reaction path methods
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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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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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Theoretische Studien zu strukturellen, elektronischen und dynamischen Eigenschaften von Ein- und Zweischicht Halbleiterkolloiden PowerPoint PPT Presentation
Theoretische Studien zu strukturellen, elektronischen und dynamischen Eigenschaften von Ein- und Zweischicht Halbleiterkolloiden - Aldo di Carlo! LCAO Ansatz. Atomic Orbitals - AO. Slater Type Orbitals - STO. Hamilton matrix ... Applications. Thanks. Aldo di Carlo (Rome) Thomas Niehaus ...
Aldo di Carlo! LCAO Ansatz. Atomic Orbitals - AO. Slater Type Orbitals - STO. Hamilton matrix ... Applications. Thanks. Aldo di Carlo (Rome) Thomas Niehaus ...
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MM and MD, multi-scale (coarsed grain approaches) PowerPoint PPT Presentation
MM and MD, multi-scale (coarsed grain approaches) - MM and MD, multiscale coarsed grain approaches
MM and MD, multiscale coarsed grain approaches
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Quantum Capacitance Effects In Carbon Nanotube Field-Effect Devices PowerPoint PPT Presentation
Quantum Capacitance Effects In Carbon Nanotube Field-Effect Devices - Schottky barrier modulation. at the contacts. local ... neglect Schottky barrier. Charge injection from p-doped. CNT contacts. CNTFET control capacities ...
Schottky barrier modulation. at the contacts. local ... neglect Schottky barrier. Charge injection from p-doped. CNT contacts. CNTFET control capacities ...
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Presentazione di PowerPoint PowerPoint PPT Presentation
Presentazione di PowerPoint - Tor Vergata. Charge transport in molecular devices. Aldo Di Carlo, A. Pecchia, L. Latessa, M.Ghorghe ... 2D (quantum wires): 1000-10'000 atoms in the unit cell ...
Tor Vergata. Charge transport in molecular devices. Aldo Di Carlo, A. Pecchia, L. Latessa, M.Ghorghe ... 2D (quantum wires): 1000-10'000 atoms in the unit cell ...
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Eigenvalue Problems in Nanoscale Materials Modeling PowerPoint PPT Presentation
Eigenvalue Problems in Nanoscale Materials Modeling - Iterative methods (sparse matrix storage) ... Iterative method. A large number of eigensolutions ... Iterative method multiple shift-and-invert robusness ...
Iterative methods (sparse matrix storage) ... Iterative method. A large number of eigensolutions ... Iterative method multiple shift-and-invert robusness ...
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Turning science problems into HTC jobs Tuesday, Dec 7th 4pm PowerPoint PPT Presentation
Turning science problems into HTC jobs Tuesday, Dec 7th 4pm - Turning science problems into HTC jobs Tuesday, Dec 7th 4pm Zach Miller Condor Team University of Wisconsin-Madison
Turning science problems into HTC jobs Tuesday, Dec 7th 4pm Zach Miller Condor Team University of Wisconsin-Madison
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Applications of the gDFTB code to quantum transport in molecules, nanowires and nanotubes PowerPoint PPT Presentation
Applications of the gDFTB code to quantum transport in molecules, nanowires and nanotubes - Retarded (r) and advanced (a) Green functions are defined as follow ... N.S. Hush. A. Gagliardi. Th. Niehaus. Th. Frauenheim. F. Pump. G. Cuniberti. REGENSBURG ...
Retarded (r) and advanced (a) Green functions are defined as follow ... N.S. Hush. A. Gagliardi. Th. Niehaus. Th. Frauenheim. F. Pump. G. Cuniberti. REGENSBURG ...
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Recent developments in ADF PowerPoint PPT Presentation
Recent developments in ADF - Title: Recent developments in ADF Author: G te Velde Last modified by: Mauro Stener Created Date: 10/18/2001 6:35:07 PM Document presentation format
Title: Recent developments in ADF Author: G te Velde Last modified by: Mauro Stener Created Date: 10/18/2001 6:35:07 PM Document presentation format
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Part I: Introduction to Computational Methods Used in Gaussian 09 PowerPoint PPT Presentation
Part I: Introduction to Computational Methods Used in Gaussian 09 - ... GFPrint Guess GVB HF Huckel INDO Integral IOp IRC ADMP AM1 Amber B3LYP BD BOMD CacheSize CASSCF CBSExtrapolate CCD, CCSD Charge ChkBasis CID, CISD CIS, CIS(D) ...
... GFPrint Guess GVB HF Huckel INDO Integral IOp IRC ADMP AM1 Amber B3LYP BD BOMD CacheSize CASSCF CBSExtrapolate CCD, CCSD Charge ChkBasis CID, CISD CIS, CIS(D) ...
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Towards design of nanosensor for biodetection through computation PowerPoint PPT Presentation
Towards design of nanosensor for biodetection through computation - Towards design of nanosensor for biodetection through computation ... Most sensors fail to meet the requirements and thus remain mostly laboratory curiosities. ...
Towards design of nanosensor for biodetection through computation ... Most sensors fail to meet the requirements and thus remain mostly laboratory curiosities. ...
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Recent developments in ADF PowerPoint PPT Presentation
Recent developments in ADF - ADF2007.01 The universal density functional package for chemists Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline General intro DFT ADF overview ...
ADF2007.01 The universal density functional package for chemists Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline General intro DFT ADF overview ...
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Short Report about My Activity in Dresden PowerPoint PPT Presentation
Short Report about My Activity in Dresden - Short Report about My Activity in Dresden
Short Report about My Activity in Dresden
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Health Effects of Air Pollution PowerPoint PPT Presentation
Health Effects of Air Pollution - Interception, Inertial Impaction, Brownian Diffusion, Electrostatic Attraction, ... Inertial Impaction. Criteria Air Pollutants: Particulate Matter ...
Interception, Inertial Impaction, Brownian Diffusion, Electrostatic Attraction, ... Inertial Impaction. Criteria Air Pollutants: Particulate Matter ...
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Modelling of Materials and Nanotechnologies: PowerPoint PPT Presentation
Modelling of Materials and Nanotechnologies: - Modelling of Materials and Nanotechnologies: From Ab Initio to Macro-Simulations Dr. J r me Cornil Jerome.Cornil@umons.ac.be Laboratory for Chemistry of Novel Materials
Modelling of Materials and Nanotechnologies: From Ab Initio to Macro-Simulations Dr. J r me Cornil Jerome.Cornil@umons.ac.be Laboratory for Chemistry of Novel Materials
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48x36 Poster Template PowerPoint PPT Presentation
48x36 Poster Template - 1University of Alaska Fairbanks, 2USGS, 3University of Maryland, College Park, 4 ... EnvM in TEM, including a tussock tundra site in Kougarok, Seward Peninsula ...
1University of Alaska Fairbanks, 2USGS, 3University of Maryland, College Park, 4 ... EnvM in TEM, including a tussock tundra site in Kougarok, Seward Peninsula ...
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I. Portable, Extensible Toolkit for Scientific Computation PowerPoint PPT Presentation
I. Portable, Extensible Toolkit for Scientific Computation - (representing the PETSc team) Mathematics and Computer Science Division ... SPAI 3.0 (Grote/Barnard) Algebraic multigrid. Parallel BoomerAMG (part of Hypre, LLNL) ...
(representing the PETSc team) Mathematics and Computer Science Division ... SPAI 3.0 (Grote/Barnard) Algebraic multigrid. Parallel BoomerAMG (part of Hypre, LLNL) ...
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Theory of electronic states in quantum systems PowerPoint PPT Presentation
Theory of electronic states in quantum systems - The approach can be implemented 'ab-initio' where the orbitals are the basis ... are necessary due to the band gap problem of ab-initio approaches ...
The approach can be implemented 'ab-initio' where the orbitals are the basis ... are necessary due to the band gap problem of ab-initio approaches ...
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Theory of electronic states in quantum systems PowerPoint PPT Presentation
Theory of electronic states in quantum systems - between atoms. Application: GaN based nanostructure ... field value. Low field value. The evaluation of electric fields from optical data is tnr dependent ...
between atoms. Application: GaN based nanostructure ... field value. Low field value. The evaluation of electric fields from optical data is tnr dependent ...
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Kein Folientitel PowerPoint PPT Presentation
Kein Folientitel - A Combination of Theoretical Approaches. rhodopsin photoreceptor for dim light vision ... protein again passes intermediates. only the ground state available ...
A Combination of Theoretical Approaches. rhodopsin photoreceptor for dim light vision ... protein again passes intermediates. only the ground state available ...
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