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Theoretical Methods and Algorithms

A sparse matrix based full-configuration interaction algorithm

Zoltán Rolik; Ágnes Szabados; Péter R. Surján

J. Chem. Phys. 128, 144101 (2008) https://doi.org/10.1063/1.2839304

Abstract

View articletitled, A sparse matrix based full-configuration interaction algorithm

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Single switch surface hopping for molecular dynamics with transitions

Clotilde Fermanian Kammerer; Caroline Lasser

J. Chem. Phys. 128, 144102 (2008) https://doi.org/10.1063/1.2888549

Abstract

View articletitled, Single switch surface hopping for molecular dynamics with transitions

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The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems

Demeter Tzeli; Athanassios A. Tsekouras

J. Chem. Phys. 128, 144103 (2008) https://doi.org/10.1063/1.2883997

Abstract

View articletitled, The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems

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Improved transition path sampling methods for simulation of rare events

Manan Chopra; Rohit Malshe; Allam S. Reddy; J. J. de Pablo

J. Chem. Phys. 128, 144104 (2008) https://doi.org/10.1063/1.2889943

Abstract

View articletitled, Improved transition path sampling methods for simulation of rare events

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Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of $B$ terms

Michael Seth; Mykhaylo Krykunov; Tom Ziegler; Jochen Autschbach; Arup Banerjee

J. Chem. Phys. 128, 144105 (2008) https://doi.org/10.1063/1.2901967

Abstract

View articletitled, Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="script" xmlns="">B</mi></math> terms

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Correlation regions within a localized molecular orbital approach

Ricardo A. Mata; Hans-Joachim Werner; Martin Schütz

J. Chem. Phys. 128, 144106 (2008) https://doi.org/10.1063/1.2884725

Abstract

View articletitled, Correlation regions within a localized molecular orbital approach

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Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

Tatiana Korona; Bogumil Jeziorski

J. Chem. Phys. 128, 144107 (2008) https://doi.org/10.1063/1.2889006

Abstract

View articletitled, Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

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Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

David Asturiol; Miquel Duran; Pedro Salvador

J. Chem. Phys. 128, 144108 (2008) https://doi.org/10.1063/1.2902974

Abstract

View articletitled, Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

Supplementary Material

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Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation

Martin Weimer; Fabio Della Sala; Andreas Görling

J. Chem. Phys. 128, 144109 (2008) https://doi.org/10.1063/1.2868755

Abstract

View articletitled, Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation

Supplementary Material

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Origin and control of superlinear polarizability scaling in chemical potential equalization methods

G. Lee Warren; Joseph E. Davis; Sandeep Patel

J. Chem. Phys. 128, 144110 (2008) https://doi.org/10.1063/1.2872603

Abstract

View articletitled, Origin and control of superlinear polarizability scaling in chemical potential equalization methods

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Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters

Satoshi Maeda; Yu Watanabe; Koichi Ohno

J. Chem. Phys. 128, 144111 (2008) https://doi.org/10.1063/1.2884348

Abstract

View articletitled, Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters

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Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

Andreas Heßelmann

J. Chem. Phys. 128, 144112 (2008) https://doi.org/10.1063/1.2905808

Abstract

View articletitled, Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

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Semiempirical evaluation of post-Hartree–Fock diagonal-Born–Oppenheimer corrections for organic molecules

José R. Mohallem

J. Chem. Phys. 128, 144113 (2008) https://doi.org/10.1063/1.2902286

Abstract

View articletitled, Semiempirical evaluation of post-Hartree–Fock diagonal-Born–Oppenheimer corrections for organic molecules

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Quantum theory of (femtosecond) time-resolved stimulated Raman scattering

Zhigang Sun; J. Lu; Dong H. Zhang; Soo-Y. Lee

J. Chem. Phys. 128, 144114 (2008) https://doi.org/10.1063/1.2888551

Abstract

View articletitled, Quantum theory of (femtosecond) time-resolved stimulated Raman scattering

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Obtaining the two-body density matrix in the density matrix renormalization group method

Dominika Zgid; Marcel Nooijen

J. Chem. Phys. 128, 144115 (2008) https://doi.org/10.1063/1.2883980

Abstract

View articletitled, Obtaining the two-body density matrix in the density matrix renormalization group method

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The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

Dominika Zgid; Marcel Nooijen

J. Chem. Phys. 128, 144116 (2008) https://doi.org/10.1063/1.2883981

Abstract

View articletitled, The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

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Orbital optimization in the density matrix renormalization group, with applications to polyenes and $β$ -carotene

Debashree Ghosh; Johannes Hachmann; Takeshi Yanai; Garnet Kin-Lic Chan

J. Chem. Phys. 128, 144117 (2008) https://doi.org/10.1063/1.2883976

Abstract

View articletitled, Orbital optimization in the density matrix renormalization group, with applications to polyenes and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">β</mi></math>-carotene

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Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. I. Formalism and mutual relationship

Xiangzhu Li; Josef Paldus

J. Chem. Phys. 128, 144118 (2008) https://doi.org/10.1063/1.2868758

Abstract

View articletitled, Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. I. Formalism and mutual relationship

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Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance

Xiangzhu Li; Josef Paldus

J. Chem. Phys. 128, 144119 (2008) https://doi.org/10.1063/1.2868768

Abstract

View articletitled, Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance

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Adaptive biasing force method for scalar and vector free energy calculations

Eric Darve; David Rodríguez-Gómez; Andrew Pohorille

J. Chem. Phys. 128, 144120 (2008) https://doi.org/10.1063/1.2829861

Abstract

View articletitled, Adaptive biasing force method for scalar and vector free energy calculations

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Hamiltonian replica exchange molecular dynamics using soft-core interactions

Jozef Hritz; Chris Oostenbrink

J. Chem. Phys. 128, 144121 (2008) https://doi.org/10.1063/1.2888998

Abstract

View articletitled, Hamiltonian replica exchange molecular dynamics using soft-core interactions

Supplementary Material

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Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc–Zn

Nicholas J. Mayhall; Krishnan Raghavachari; Paul C. Redfern; Larry A. Curtiss; Vitaly Rassolov

J. Chem. Phys. 128, 144122 (2008) https://doi.org/10.1063/1.2896084

Abstract

View articletitled, Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc–Zn

Supplementary Material

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Computed lifetimes of metastable states of the $N O^{2 +}$ dication

R. Baková; J. Fišer; T. Šedivcová-Uhlíková; V. Špirko

J. Chem. Phys. 128, 144301 (2008) https://doi.org/10.1063/1.2898495

Abstract

View articletitled, Computed lifetimes of metastable states of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">N</mi><msup><mi mathvariant="normal">O</mi><mrow><mn>2</mn><mo>+</mo></mrow></msup></mrow></math> dication

Supplementary Material

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Quantum dynamics study of the $K + H F (v = - 2, j =) \to K F + H$ reaction and comparison with quasiclassical trajectory results

Jordi Mayneris; Rodrigo Martínez; Jordi Hernando; Stephen K. Gray; Miguel González

J. Chem. Phys. 128, 144302 (2008) https://doi.org/10.1063/1.2850887

Abstract

View articletitled, Quantum dynamics study of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">K</mi><mo>+</mo><mi mathvariant="normal">H</mi><mi mathvariant="normal">F</mi><mrow><mo>(</mo><mi>v</mi><mo>=</mo><mn></mn><mo>–</mo><mn>2</mn><mo>,</mo><mi>j</mi><mo>=</mo><mn></mn><mo>)</mo></mrow><mo>→</mo><mi mathvariant="normal">K</mi><mi mathvariant="normal">F</mi><mo>+</mo><mi mathvariant="normal">H</mi></mrow></math> reaction and comparison with quasiclassical trajectory results

Supplementary Material

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Excitation levels and magic numbers of small parahydrogen clusters $(N ⩽ 40)$

Rafael Guardiola; Jesús Navarro

J. Chem. Phys. 128, 144303 (2008) https://doi.org/10.1063/1.2903462

Abstract

View articletitled, Excitation levels and magic numbers of small parahydrogen clusters <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi>N</mi><mo>⩽</mo><mn>40</mn><mo>)</mo></mrow></math>

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Potential energy curve for isomerization of $N_{2} H_{2}$ and $C_{2} H_{4}$ using the improved virtual orbital multireference Møller–Plesset perturbation theory

Rajat K. Chaudhuri; Karl F. Freed; Sudip Chattopadhyay; Uttam Sinha Mahapatra

J. Chem. Phys. 128, 144304 (2008) https://doi.org/10.1063/1.2837662

Abstract

View articletitled, Potential energy curve for isomerization of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">N</mi><mn>2</mn></msub><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub><msub><mi mathvariant="normal">H</mi><mn>4</mn></msub></mrow></math> using the improved virtual orbital multireference Møller–Plesset perturbation theory

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Theoretical studies on the bonding and thermodynamic properties of ${Ge}_{n} {Si}_{m}$ $(m + n = 5)$ clusters: The precursors of germanium/silicon nanomaterials

Pawel Wielgus; Szczepan Roszak; D. Majumdar; Julia Saloni; Jerzy Leszczynski

J. Chem. Phys. 128, 144305 (2008) https://doi.org/10.1063/1.2890038

Abstract

View articletitled, Theoretical studies on the bonding and thermodynamic properties of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">Ge</mi><mi>n</mi></msub><msub><mi mathvariant="normal">Si</mi><mi>m</mi></msub></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi>m</mi><mo>+</mo><mi>n</mi><mo>=</mo><mn>5</mn><mo>)</mo></mrow></math> clusters: The precursors of germanium/silicon nanomaterials

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Observation of the $5 p$ Rydberg states of sulfur difluoride radical by resonance-enhanced multiphoton ionization spectroscopy

Qun Zhang; Xiaoguo Zhou; Quanxin Li; Shuqin Yu; Xingxiao Ma

J. Chem. Phys. 128, 144306 (2008) https://doi.org/10.1063/1.2889382

Abstract

View articletitled, Observation of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>5</mn><mi>p</mi></mrow></math> Rydberg states of sulfur difluoride radical by resonance-enhanced multiphoton ionization spectroscopy

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Structures of $M {Au}_{16}^{-}$ $(M = Ag$ ⁠, Li, Na, and K): How far is the endohedral doping?

Wei Fa; Jinming Dong

J. Chem. Phys. 128, 144307 (2008) https://doi.org/10.1063/1.2897917

Abstract

View articletitled, Structures of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">M</mi><mmultiscripts><mi mathvariant="normal">Au</mi><mn>16</mn><mtext></mtext><mtext></mtext><mo>−</mo></mmultiscripts></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi mathvariant="normal">M</mi><mo>=</mo><mi mathvariant="normal">Ag</mi></mrow></math>⁠, Li, Na, and K): How far is the endohedral doping?

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Ab initio investigation of the electronic structure and bonding of BH, $B H^{-}$ ⁠, and HBBH molecules

Evangelos Miliordos; Aristides Mavridis

J. Chem. Phys. 128, 144308 (2008) https://doi.org/10.1063/1.2902284

Abstract

View articletitled, Ab initio investigation of the electronic structure and bonding of BH, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">B</mi><msup><mi mathvariant="normal">H</mi><mo>−</mo></msup></mrow></math>⁠, and HBBH molecules

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An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)–U(IV) exchange reaction system

Minori Abe; Tatsuya Suzuki; Yasuhiko Fujii; Masahiko Hada

J. Chem. Phys. 128, 144309 (2008) https://doi.org/10.1063/1.2898541

Abstract

View articletitled, An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)–U(IV) exchange reaction system

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The role of the excited electronic states in the $C^{+} + H_{2} O$ reaction

Jesús R. Flores; Adán B. González

J. Chem. Phys. 128, 144310 (2008) https://doi.org/10.1063/1.2903465

Abstract

View articletitled, The role of the excited electronic states in the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msup><mi mathvariant="normal">C</mi><mo>+</mo></msup><mo>+</mo><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mi mathvariant="normal">O</mi></mrow></math> reaction

Supplementary Material

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Recoil excitation of vibrational structure in the carbon $1 s$ photoelectron spectrum of $C F_{4}$

T. Darrah Thomas; Edwin Kukk; Rami Sankari; Hironobu Fukuzawa; Georg Prümper; Kiyoshi Ueda; Ralph Püttner; James Harries; Yusuke Tamenori; Takahiro Tanaka; Masamitsu Hoshino; Hiroshi Tanaka

J. Chem. Phys. 128, 144311 (2008) https://doi.org/10.1063/1.2897756

Abstract

View articletitled, Recoil excitation of vibrational structure in the carbon <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>1</mn><mi>s</mi></mrow></math> photoelectron spectrum of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">C</mi><msub><mi mathvariant="normal">F</mi><mn>4</mn></msub></mrow></math>

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The permanent electric dipole moment of calcium monodeuteride

Jinhai Chen; Timothy C. Steimle

J. Chem. Phys. 128, 144312 (2008) https://doi.org/10.1063/1.2899651

Abstract

View articletitled, The permanent electric dipole moment of calcium monodeuteride

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The photodissociation of the water dimer in the $\tilde{A}$ band: A twelve-dimensional quasiclassical study

G. Avila; G. J. Kroes; M. C. van Hemert

J. Chem. Phys. 128, 144313 (2008) https://doi.org/10.1063/1.2868775

Abstract

View articletitled, The photodissociation of the water dimer in the <math xmlns="http://www.w3.org/1998/Math/MathML"><mover accent="true" xmlns=""><mi mathvariant="normal">A</mi><mo mathvariant="normal" stretchy="false">̃</mo></mover></math> band: A twelve-dimensional quasiclassical study

Supplementary Material

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Prediction of metastable metal-rare gas fluorides: FMRgF (⁠ $M = Be$ and Mg; $Rg = Ar$ ⁠, Kr and Xe)

T. Jayasekharan; T. K. Ghanty

J. Chem. Phys. 128, 144314 (2008) https://doi.org/10.1063/1.2899015

Abstract

View articletitled, Prediction of metastable metal-rare gas fluorides: FMRgF (⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">M</mi><mo>=</mo><mi mathvariant="normal">Be</mi></mrow></math> and Mg; <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>Rg</mi><mo>=</mo><mi mathvariant="normal">Ar</mi></mrow></math>⁠, Kr and Xe)

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

Giuseppe Brancato; Nadia Rega; Vincenzo Barone

J. Chem. Phys. 128, 144501 (2008) https://doi.org/10.1063/1.2897759

Abstract

View articletitled, A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

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Proton transfer in a polar solvent from ring polymer reaction rate theory

Rosana Collepardo-Guevara; Ian R. Craig; David E. Manolopoulos

J. Chem. Phys. 128, 144502 (2008) https://doi.org/10.1063/1.2883593

Abstract

View articletitled, Proton transfer in a polar solvent from ring polymer reaction rate theory

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Nature of metal–nonmetal transition in metal–ammonia solutions. II. From uniform metallic state to inhomogeneous electronic microstructure

Gennady N. Chuev; Pascal Quémerais

J. Chem. Phys. 128, 144503 (2008) https://doi.org/10.1063/1.2883695

Abstract

View articletitled, Nature of metal–nonmetal transition in metal–ammonia solutions. II. From uniform metallic state to inhomogeneous electronic microstructure

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Theoretical and numerical study of the phase diagram of patchy colloids: Ordered and disordered patch arrangements

Emanuela Bianchi; Piero Tartaglia; Emanuela Zaccarelli; Francesco Sciortino

J. Chem. Phys. 128, 144504 (2008) https://doi.org/10.1063/1.2888997

Abstract

View articletitled, Theoretical and numerical study of the phase diagram of patchy colloids: Ordered and disordered patch arrangements

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Thermodynamics and dynamics of a monoatomic glass former. Constant pressure and constant volume behavior

Vitaliy Kapko; Dmitry V. Matyushov; C. Austen Angell

J. Chem. Phys. 128, 144505 (2008) https://doi.org/10.1063/1.2883693

Abstract

View articletitled, Thermodynamics and dynamics of a monoatomic glass former. Constant pressure and constant volume behavior

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Optically controlled resonance energy transfer: Mechanism and configuration for all-optical switching

David S. Bradshaw; David L. Andrews

J. Chem. Phys. 128, 144506 (2008) https://doi.org/10.1063/1.2894319

Abstract

View articletitled, Optically controlled resonance energy transfer: Mechanism and configuration for all-optical switching

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Vibrational dynamics and structural investigation of $2, 2^{'}$ -dipyridylketone using Raman, IR and UV-visible spectroscopy aided by ab initio and density functional theory calculation

Pinaky Sett; Tumpa Mishra; Joydeep Chowdhury; Manas Ghosh; Subrato Chattopadhyay; Susil Kumar Sarkar; Prabal Kumar Mallick

J. Chem. Phys. 128, 144507 (2008) https://doi.org/10.1063/1.2888559

Abstract

View articletitled, Vibrational dynamics and structural investigation of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>2</mn><mo>,</mo><msup><mn>2</mn><mo>′</mo></msup></mrow></math>-dipyridylketone using Raman, IR and UV-visible spectroscopy aided by ab initio and density functional theory calculation

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A mode-coupling theory treatment of the transport coefficients of the Lennard–Jones fluid

S. A. Egorov

J. Chem. Phys. 128, 144508 (2008) https://doi.org/10.1063/1.2898496

Abstract

View articletitled, A mode-coupling theory treatment of the transport coefficients of the Lennard–Jones fluid

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Scaling law of stable single cells in density fingering of chemical fronts

Tamara Tóth; Dezsö Horváth; Ágota Tóth

J. Chem. Phys. 128, 144509 (2008) https://doi.org/10.1063/1.2905814

Abstract

View articletitled, Scaling law of stable single cells in density fingering of chemical fronts

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Polarized pump-probe measurements of electronic motion via a conical intersection

Darcie A. Farrow; Wei Qian; Eric R. Smith; Allison A. Ferro; David M. Jonas

J. Chem. Phys. 128, 144510 (2008) https://doi.org/10.1063/1.2837471

Abstract

View articletitled, Polarized pump-probe measurements of electronic motion via a conical intersection

Supplementary Material

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Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

Jian Liu; William H. Miller

J. Chem. Phys. 128, 144511 (2008) https://doi.org/10.1063/1.2889945

Abstract

View articletitled, Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

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Thermal history effects and methyl tunneling dynamics in a supramolecular complex of calixarene and para-xylene

K. S. Panesar; A. J. Horsewill; F. Cuda; M. Carravetta; S. Mamone; A. Danquigny; M. C. Grossel; M. H. Levitt

J. Chem. Phys. 128, 144512 (2008) https://doi.org/10.1063/1.2889003

Abstract

View articletitled, Thermal history effects and methyl tunneling dynamics in a supramolecular complex of calixarene and para-xylene

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Surfaces, Interfaces, and Materials

Combining density functional theory and cluster expansion methods to predict $H_{2}$ permeance through Pd-based binary alloy membranes

Lymarie Semidey-Flecha; David S. Sholl

J. Chem. Phys. 128, 144701 (2008) https://doi.org/10.1063/1.2900558

Abstract

View articletitled, Combining density functional theory and cluster expansion methods to predict <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mn>2</mn></msub></math> permeance through Pd-based binary alloy membranes

Supplementary Material

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New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters

Hyoung Gyu Kim; Si Kyung Choi; Hyuck Mo Lee

J. Chem. Phys. 128, 144702 (2008) https://doi.org/10.1063/1.2900644

Abstract

View articletitled, New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters

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The effect of the surface of $Sn O_{2}$ nanoribbons on their luminescence using x-ray absorption and luminescence spectroscopy

X. T. Zhou; J. G. Zhou; M. W. Murphy; J. Y. P. Ko; F. Heigl; T. Regier; R. I. R. Blyth; T. K. Sham

J. Chem. Phys. 128, 144703 (2008) https://doi.org/10.1063/1.2841419

Abstract

View articletitled, The effect of the surface of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Sn</mi><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub></mrow></math> nanoribbons on their luminescence using x-ray absorption and luminescence spectroscopy

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Hydrogen storage in pure and Li-doped carbon nanopores: Combined effects of concavity and doping

I. Cabria; M. J. López; J. A. Alonso

J. Chem. Phys. 128, 144704 (2008) https://doi.org/10.1063/1.2900964

Abstract

View articletitled, Hydrogen storage in pure and Li-doped carbon nanopores: Combined effects of concavity and doping

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Self-assembled monolayer of alkanephosphoric acid on nanotextured Ti

Sylvain Clair; Fabio Variola; Mykola Kondratenko; Pawel Jedrzejowski; Antonio Nanci; Federico Rosei; Dmitrii F. Perepichka

J. Chem. Phys. 128, 144705 (2008) https://doi.org/10.1063/1.2876421

Abstract

View articletitled, Self-assembled monolayer of alkanephosphoric acid on nanotextured Ti

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Ion condensation on charged patterned surfaces

Yuri S. Velichko; Francisco J. Solis; Monica Olvera de la Cruz

J. Chem. Phys. 128, 144706 (2008) https://doi.org/10.1063/1.2888980

Abstract

View articletitled, Ion condensation on charged patterned surfaces

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The structure and energetics of ${(Ga As)}_{n}$ ⁠, ${(Ga As)}_{n}^{-}$ ⁠, and ${(Ga As)}_{n}^{+}$ $(n = 2 - 15)$

G. L. Gutsev; E. Johnson; M. D. Mochena; C. W. Bauschlicher, Jr.

J. Chem. Phys. 128, 144707 (2008) https://doi.org/10.1063/1.2884860

Abstract

View articletitled, The structure and energetics of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mrow><mo>(</mo><mi mathvariant="normal">Ga</mi><mi mathvariant="normal">As</mi><mo>)</mo></mrow><mi>n</mi></msub></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mo>(</mo><mi mathvariant="normal">Ga</mi><mi mathvariant="normal">As</mi><mo>)</mo></mrow><mi>n</mi><mo>−</mo></msubsup></math>⁠, and <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mo>(</mo><mi mathvariant="normal">Ga</mi><mi mathvariant="normal">As</mi><mo>)</mo></mrow><mi>n</mi><mo>+</mo></msubsup></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi>n</mi><mo>=</mo><mn>2</mn><mo>–</mo><mn>15</mn><mo>)</mo></mrow></math>

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Pressure effects on $Cr {Cl}_{6}^{3 -}$ embedded in cubic ${Cs}_{2} Na M {Cl}_{6}$ $(M = Sc, Y)$ lattices: Study through periodic and cluster calculations

J. M. García-Lastra; M. Moreno; M. T. Barriuso

J. Chem. Phys. 128, 144708 (2008) https://doi.org/10.1063/1.2894546

Abstract

View articletitled, Pressure effects on <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Cr</mi><mmultiscripts><mi mathvariant="normal">Cl</mi><mn>6</mn><mtext></mtext><mtext></mtext><mrow><mn>3</mn><mo>−</mo></mrow></mmultiscripts></mrow></math> embedded in cubic <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mi mathvariant="normal">Cs</mi><mn>2</mn></msub><mi mathvariant="normal">Na</mi><mi>M</mi><msub><mi mathvariant="normal">Cl</mi><mn>6</mn></msub></mrow></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi>M</mi><mo>=</mo><mi mathvariant="normal">Sc</mi><mo>,</mo><mi mathvariant="normal">Y</mi><mo>)</mo></mrow></math> lattices: Study through periodic and cluster calculations

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Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory

Bhawna Bhatia; David S. Sholl

J. Chem. Phys. 128, 144709 (2008) https://doi.org/10.1063/1.2894841

Abstract

View articletitled, Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory

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Cage and tube structures of medium-sized zinc oxide clusters ${(Zn O)}_{n}$ (⁠ $n = 24$ ⁠, 28, 36, and 48)

Baolin Wang; Xiaoqiu Wang; Guibin Chen; Shigeru Nagase; Jijun Zhao

J. Chem. Phys. 128, 144710 (2008) https://doi.org/10.1063/1.2898882

Abstract

View articletitled, Cage and tube structures of medium-sized zinc oxide clusters <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mrow><mo>(</mo><mi mathvariant="normal">Zn</mi><mi mathvariant="normal">O</mi><mo>)</mo></mrow><mi>n</mi></msub></math> (⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>n</mi><mo>=</mo><mn>24</mn></mrow></math>⁠, 28, 36, and 48)

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Extracting maximum information from polarized surface vibrational spectra: Application to etched, H-terminated Si(110) surfaces

Ian T. Clark; Brandon S. Aldinger; Ankush Gupta; Melissa A. Hines

J. Chem. Phys. 128, 144711 (2008) https://doi.org/10.1063/1.2889007

Abstract

View articletitled, Extracting maximum information from polarized surface vibrational spectra: Application to etched, H-terminated Si(110) surfaces

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Polymers and Complex Systems

Conformational behavior of polymers adsorbed on nanotubes

Inna Gurevitch; Simcha Srebnik

J. Chem. Phys. 128, 144901 (2008) https://doi.org/10.1063/1.2894842

Abstract

View articletitled, Conformational behavior of polymers adsorbed on nanotubes

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Multiparticle collision dynamics modeling of viscoelastic fluids

Yu-Guo Tao; Ingo O. Götze; Gerhard Gompper

J. Chem. Phys. 128, 144902 (2008) https://doi.org/10.1063/1.2850082

Abstract

View articletitled, Multiparticle collision dynamics modeling of viscoelastic fluids

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Dissipative particle dynamics simulation of depletion layer and polymer migration in micro- and nanochannels for dilute polymer solutions

Dmitry A. Fedosov; George Em Karniadakis; Bruce Caswell

J. Chem. Phys. 128, 144903 (2008) https://doi.org/10.1063/1.2897761

Abstract

View articletitled, Dissipative particle dynamics simulation of depletion layer and polymer migration in micro- and nanochannels for dilute polymer solutions

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Biological Molecules, Biopolymers, and Biological Systems

Normal mode partitioning of Langevin dynamics for biomolecules

Christopher R. Sweet; Paula Petrone; Vijay S. Pande; Jesús A. Izaguirre

J. Chem. Phys. 128, 145101 (2008) https://doi.org/10.1063/1.2883966

Abstract

View articletitled, Normal mode partitioning of Langevin dynamics for biomolecules

Supplementary Material

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Protein dynamics from a NMR perspective: Networks of coupled rotators and fractional Brownian dynamics

Vania Calandrini; Daniel Abergel; Gerald R. Kneller

J. Chem. Phys. 128, 145102 (2008) https://doi.org/10.1063/1.2894844

Abstract

View articletitled, Protein dynamics from a NMR perspective: Networks of coupled rotators and fractional Brownian dynamics

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Approximating nonequilibrium processes using a collection of surrogate diffusion models

Christopher P. Calderon; Riccardo Chelli

J. Chem. Phys. 128, 145103 (2008) https://doi.org/10.1063/1.2903439

Abstract

View articletitled, Approximating nonequilibrium processes using a collection of surrogate diffusion models

Supplementary Material

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Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: Excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models

Zhirong Liu; Hue Sun Chan

J. Chem. Phys. 128, 145104 (2008) https://doi.org/10.1063/1.2899022

Abstract

View articletitled, Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: Excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models

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LETTERS TO THE EDITOR

Comments

Comment on “Markovian approximation in a coarse-grained description of atomic systems” [J. Chem. Phys. 125, 204101 (2006)]

David Cubero

J. Chem. Phys. 128, 147101 (2008) https://doi.org/10.1063/1.2889935

Abstract

View articletitled, Comment on “Markovian approximation in a coarse-grained description of atomic systems” [J. Chem. Phys. 125, 204101 (2006)]

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Response to “Comment on ‘Markovian approximation in a coarse-grained description of atomic systems’ ” [J. Chem. Phys. 128, 147101 (2008)]

Carmen Hijón; Mar Serrano; Pep Español

J. Chem. Phys. 128, 147102 (2008) https://doi.org/10.1063/1.2889931

Abstract

View articletitled, Response to “Comment on ‘Markovian approximation in a coarse-grained description of atomic systems’ ” [J. Chem. Phys. 128, 147101 (2008)]

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Errata

Publisher’s Note: “Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol” [J. Chem. Phys. 127, 224501 (2007)]

D. Costa; G. Munaó; F. Saija; C. Caccamo

J. Chem. Phys. 128, 149901 (2008) https://doi.org/10.1063/1.2904476

Extract

View articletitled, Publisher’s Note: “Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol” [J. Chem. Phys. 127, 224501 (2007)]

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Publisher’s Note: “Mean field kinetic theory for a lattice gas model of fluids confined in porous materials” [J. Chem. Phys. 128, 084701 (2008)]

Peter A. Monson

J. Chem. Phys. 128, 149902 (2008) https://doi.org/10.1063/1.2904477

Extract

View articletitled, Publisher’s Note: “Mean field kinetic theory for a lattice gas model of fluids confined in porous materials” [J. Chem. Phys. 128, 084701 (2008)]

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Erratum: “In situ high-pressure x-ray diffraction study of H₂O ice VII” [J. Chem. Phys. 128, 064510 (2008)]

Maddury Somayazulu; Jinfu Shu; Chang-sheng Zha; Alexander F. Goncharov; Oliver Tschauner; Ho-kwang Mao; Russell J. Hemley

J. Chem. Phys. 128, 149903 (2008) https://doi.org/10.1063/1.2905811

Extract

View articletitled, Erratum: “In situ high-pressure x-ray diffraction study of H2O ice VII” [J. Chem. Phys. 128, 064510 (2008)]

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Issues

ARTICLES

Theoretical Methods and Algorithms

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

LETTERS TO THE EDITOR

Comments

Errata

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