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Volume 1102, Issue 1

9 March 2009

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Front Matter
Back Matter

Front Matter for Volume 1102

AIP Conf. Proc. 1102, frontmatter (2009) https://doi.org/10.1063/v1102.frontmatter

View articletitled, Front Matter for Volume 1102

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Back Matter for Volume 1102

AIP Conf. Proc. 1102, backmatter (2009) https://doi.org/10.1063/v1102.backmatter

View articletitled, Back Matter for Volume 1102

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Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

R. Chaudret; S. Ulmer; M.‐C. van Severen; N. Gresh; O. Parisel; G. A. Cisneros; T. A. Darden; J.‐P. Piquemal

AIP Conf. Proc. 1102, 185–192 (2009) https://doi.org/10.1063/1.3108373

Abstract

View articletitled, Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

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Theoretical Study of $N‐ acetyl‐L‐alanine ‐N′‐ methylamide$ in Water Clusters

Cui Liu; Dong‐Xia Zhao; Zhong Zhi Yang

AIP Conf. Proc. 1102, 204–213 (2009) https://doi.org/10.1063/1.3108376

Abstract

View articletitled, Theoretical Study of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">N‐</mi><mi mathvariant="normal" xmlns="">acetyl‐L‐alanine</mi><mi xmlns="">‐N′‐</mi><mi mathvariant="normal" xmlns="">methylamide</mi></math> in Water Clusters

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Effects of Hydrogen‐Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase

Katsumasa Kamiya; Yasuteru Shigeta; Atsushi Oshiyama

AIP Conf. Proc. 1102, 257–261 (2009) https://doi.org/10.1063/1.3108383

Abstract

View articletitled, Effects of Hydrogen‐Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase

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Molecular Simulation of Equilibrium Solubility and Diffusion of Water in Polymer Electrolyte Membranes

Xiao‐Feng Li; Feng Li; Yue Shi; Qing Chen; Huai Sun

AIP Conf. Proc. 1102, 132–137 (2009) https://doi.org/10.1063/1.3108364

Abstract

View articletitled, Molecular Simulation of Equilibrium Solubility and Diffusion of Water in Polymer Electrolyte Membranes

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Theory and software for large Quantum Monte Carlo super‐computer simulations over exponential type orbitals.

Philip E. Hoggan

AIP Conf. Proc. 1102, 152–163 (2009) https://doi.org/10.1063/1.3108367

Abstract

View articletitled, Theory and software for large Quantum Monte Carlo super‐computer simulations over exponential type orbitals.

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Local Correlation Calculations Using Standard and Renormalized Coupled‐Cluster Methods

Wei Li; Piotr Piecuch; Jeffrey R. Gour

AIP Conf. Proc. 1102, 68–113 (2009) https://doi.org/10.1063/1.3108393

Abstract

View articletitled, Local Correlation Calculations Using Standard and Renormalized Coupled‐Cluster Methods

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Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics

Yanhua Dong; Yanfeng Song; Hakima Abou‐Rachid

AIP Conf. Proc. 1102, 280–286 (2009) https://doi.org/10.1063/1.3108386

Abstract

View articletitled, Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics

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Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n‐butane on the (001) Surface of $V_{2} O_{5}$

Nguyễn Ngọc Hà; Trần Thành Huế; Nguyến Minh Thọ

AIP Conf. Proc. 1102, 287–290 (2009) https://doi.org/10.1063/1.3108387

Abstract

View articletitled, Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n‐butane on the (001) Surface of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">V</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>5</mn></mrow></msub></math>

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A Novel Rate Theory Approach To Transport In Ion Channels

E. Abad; J. Reingruber; P. Fowler; M. S. P. Sansom

AIP Conf. Proc. 1102, 236–243 (2009) https://doi.org/10.1063/1.3108380

Abstract

View articletitled, A Novel Rate Theory Approach To Transport In Ion Channels

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Ultrafast Electronic Processes At Semiconductor Polymer Heterojunctions: A Molecular‐Level, Quantum‐Dynamical Analysis

I. Burghardt; E. R. Bittner; H. Tamura

AIP Conf. Proc. 1102, 138–143 (2009) https://doi.org/10.1063/1.3108365

Abstract

View articletitled, Ultrafast Electronic Processes At Semiconductor Polymer Heterojunctions: A Molecular‐Level, Quantum‐Dynamical Analysis

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Regional DFT—Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage

Paweł Szarek; Kosuke Hirai; Kazuhide Ichikawa; David J. Henry; Irene Yarovsky; Akitomo Tachibana

AIP Conf. Proc. 1102, 299–305 (2009) https://doi.org/10.1063/1.3108389

Abstract

View articletitled, Regional DFT—Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage

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Force Distribution in Proteins from Molecular Dynamics Simulations

Wolfram Stacklies; Frauke Gräter

AIP Conf. Proc. 1102, 233–235 (2009) https://doi.org/10.1063/1.3108379

Abstract

View articletitled, Force Distribution in Proteins from Molecular Dynamics Simulations

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The Quantum Field Theory of the Ensemble Operator

Richard N. Porter

AIP Conf. Proc. 1102, 219–229 (2009) https://doi.org/10.1063/1.3108378

Abstract

View articletitled, The Quantum Field Theory of the Ensemble Operator

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The Hartree‐Fock‐Heitler‐London and the Chemical Orbital Methods: Theory and Computational Verification.

Giorgina Corongiu; Enrico Clementi

AIP Conf. Proc. 1102, 3–51 (2009) https://doi.org/10.1063/1.3108391

Abstract

View articletitled, The Hartree‐Fock‐Heitler‐London and the Chemical Orbital Methods: Theory and Computational Verification.

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Monte‐Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects

A. V. Glushkov; S. V. Malinovskaya; O. Yu. Khetselius; A. V. Loboda

AIP Conf. Proc. 1102, 175–177 (2009) https://doi.org/10.1063/1.3108371

Abstract

View articletitled, Monte‐Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects

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New Correlation Functionals In DFT: Theory And Tests

Vincent Tognetti; Carlo Adamo; Pietro Cortona

AIP Conf. Proc. 1102, 147–151 (2009) https://doi.org/10.1063/1.3108366

Abstract

View articletitled, New Correlation Functionals In DFT: Theory And Tests

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The Investigation of Nano‐dimensional Alloys Thermodynamic Properties

Igor F. Golovnev; Elena I. Golovneva; Vasily M. Fomin

AIP Conf. Proc. 1102, 291–298 (2009) https://doi.org/10.1063/1.3108388

Abstract

View articletitled, The Investigation of Nano‐dimensional Alloys Thermodynamic Properties

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The Mixed Quantum‐Classical Molecular Dynamics Study of Vibrational Frequency Shift of $I_{2}$ in Argon Solvent Confined by SWNT

Fan Hu; Xuefang Zheng; Aisong Zhou; Shenmin Li

AIP Conf. Proc. 1102, 200–203 (2009) https://doi.org/10.1063/1.3108375

Abstract

View articletitled, The Mixed Quantum‐Classical Molecular Dynamics Study of Vibrational Frequency Shift of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">I</mi><mrow><mn>2</mn></mrow></msub></math> in Argon Solvent Confined by SWNT

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Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion

M. Krishnan; R. Schulz; Jeremy C. Smith

AIP Conf. Proc. 1102, 122–131 (2009) https://doi.org/10.1063/1.3108363

Abstract

View articletitled, Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion

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Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface

Alexis Markovits; Monica Calatayud; Sébastien Fernandez; Christian Minot

AIP Conf. Proc. 1102, 273–279 (2009) https://doi.org/10.1063/1.3108385

Abstract

View articletitled, Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface

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Extended Soft Binding Mean Spherical‐ Contact Probability Approximation for Hard Ions

L. Blum; M. Arias; D. V. Perez Veloz

AIP Conf. Proc. 1102, 52–67 (2009) https://doi.org/10.1063/1.3108392

Abstract

View articletitled, Extended Soft Binding Mean Spherical‐ Contact Probability Approximation for Hard Ions

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The Electron‐Transfer Rate Processes In Biological Systems

Jianjun Zhu; Tong‐Chun Bai; Dongqing Wei

AIP Conf. Proc. 1102, 244–250 (2009) https://doi.org/10.1063/1.3108381

Abstract

View articletitled, The Electron‐Transfer Rate Processes In Biological Systems

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A New Docking and Screening Method Using a New Operator Based upon Bioinformatics

Hideaki Umeyama; Daisuke Takaya; Mayuko Takeda‐Shitaka; Genki Terashi; Kazuhiko Kanou

AIP Conf. Proc. 1102, 309–311 (2009) https://doi.org/10.1063/1.3108390

Abstract

View articletitled, A New Docking and Screening Method Using a New Operator Based upon Bioinformatics

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Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces

Christopher B. Barnett; Kevin J. Naidoo

AIP Conf. Proc. 1102, 214–218 (2009) https://doi.org/10.1063/1.3108377

Abstract

View articletitled, Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces

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Proposal of a Communications Theory of Quantum Mechanics. Theoretical Examination of the ‘Gyromagnetic Ratio’

Anthony Coogan

AIP Conf. Proc. 1102, 178–182 (2009) https://doi.org/10.1063/1.3108372

Abstract

View articletitled, Proposal of a Communications Theory of Quantum Mechanics. Theoretical Examination of the ‘Gyromagnetic Ratio’

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Relativistic Quantum Chemistry of Heavy Elements: Interatomic potentials and Lines Shift for Systems “Alkali Elements‐Inert Gases”

A. V. Glushkov; O. Khetselius; E. Gurnitskaya; A. Loboda; E. Mischenko

AIP Conf. Proc. 1102, 172–174 (2009) https://doi.org/10.1063/1.3108370

Abstract

View articletitled, Relativistic Quantum Chemistry of Heavy Elements: Interatomic potentials and Lines Shift for Systems “Alkali Elements‐Inert Gases”

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Relativistic Quantum Chemistry of Heavy Ions and Hadronic Atomic Systems: Spectra and Energy Shifts

A. V. Glushkov; O. Khetselius; E. Gurnitskaya; A. Loboda; D. Sukharev

AIP Conf. Proc. 1102, 168–171 (2009) https://doi.org/10.1063/1.3108369

Abstract

View articletitled, Relativistic Quantum Chemistry of Heavy Ions and Hadronic Atomic Systems: Spectra and Energy Shifts

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Glycine Interaction with Geminal and Vicinal Silanols

D. Costa; F. Tielens; L. Stievano; J.‐F. Lambert

AIP Conf. Proc. 1102, 251–256 (2009) https://doi.org/10.1063/1.3108382

Abstract

View articletitled, Glycine Interaction with Geminal and Vicinal Silanols

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Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

Jasmina Sabolović

AIP Conf. Proc. 1102, 193–199 (2009) https://doi.org/10.1063/1.3108374

Abstract

View articletitled, Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

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Free‐energy Landscapes of Proteins in the Presence of a Small Force

Zu Thur Yew; Emanuele Paci

AIP Conf. Proc. 1102, 262–269 (2009) https://doi.org/10.1063/1.3108384

Abstract

View articletitled, Free‐energy Landscapes of Proteins in the Presence of a Small Force

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Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis

Xi‐Jun Wang; Cong‐Ying Dai; Yuan‐Li Zhang; Dong‐Qing Wei

AIP Conf. Proc. 1102, 114–121 (2009) https://doi.org/10.1063/1.3108362

Abstract

View articletitled, Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis

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Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

Satoshi Yokojima; Qi Gao; Shinichiro Nakamura

AIP Conf. Proc. 1102, 164–167 (2009) https://doi.org/10.1063/1.3108368

Abstract

View articletitled, Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

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Front Matter for Volume 1102

Back Matter for Volume 1102

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

Theoretical Study of $N‐ acetyl‐L‐alanine ‐N′‐ methylamide$ in Water Clusters

Effects of Hydrogen‐Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase

Molecular Simulation of Equilibrium Solubility and Diffusion of Water in Polymer Electrolyte Membranes

Theory and software for large Quantum Monte Carlo super‐computer simulations over exponential type orbitals.

Local Correlation Calculations Using Standard and Renormalized Coupled‐Cluster Methods

Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics

Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n‐butane on the (001) Surface of $V_{2} O_{5}$

A Novel Rate Theory Approach To Transport In Ion Channels

Ultrafast Electronic Processes At Semiconductor Polymer Heterojunctions: A Molecular‐Level, Quantum‐Dynamical Analysis

Regional DFT—Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage

Force Distribution in Proteins from Molecular Dynamics Simulations

The Quantum Field Theory of the Ensemble Operator

The Hartree‐Fock‐Heitler‐London and the Chemical Orbital Methods: Theory and Computational Verification.

Monte‐Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects

New Correlation Functionals In DFT: Theory And Tests

The Investigation of Nano‐dimensional Alloys Thermodynamic Properties

The Mixed Quantum‐Classical Molecular Dynamics Study of Vibrational Frequency Shift of $I_{2}$ in Argon Solvent Confined by SWNT

Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion

Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface

Extended Soft Binding Mean Spherical‐ Contact Probability Approximation for Hard Ions

The Electron‐Transfer Rate Processes In Biological Systems

A New Docking and Screening Method Using a New Operator Based upon Bioinformatics

Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces

Proposal of a Communications Theory of Quantum Mechanics. Theoretical Examination of the ‘Gyromagnetic Ratio’

Relativistic Quantum Chemistry of Heavy Elements: Interatomic potentials and Lines Shift for Systems “Alkali Elements‐Inert Gases”

Relativistic Quantum Chemistry of Heavy Ions and Hadronic Atomic Systems: Spectra and Energy Shifts

Glycine Interaction with Geminal and Vicinal Silanols

Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

Free‐energy Landscapes of Proteins in the Presence of a Small Force

Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

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