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Entropy driven key-lock assembly

G. Odriozola; F. Jiménez-Ángeles; M. Lozada-Cassou

J. Chem. Phys. 129, 111101 (2008) https://doi.org/10.1063/1.2981795

Abstract

View articletitled, Entropy driven key-lock assembly

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ARTICLES

Theoretical Methods and Algorithms

An experimentally guided umbrella sampling protocol for biomolecules

Maria Mills; Ioan Andricioaei

J. Chem. Phys. 129, 114101 (2008) https://doi.org/10.1063/1.2976440

Abstract

View articletitled, An experimentally guided umbrella sampling protocol for biomolecules

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First order simultaneous optimization of molecular geometry and electronic wave function

Christopher L. Moss; Xiaosong Li

J. Chem. Phys. 129, 114102 (2008) https://doi.org/10.1063/1.2977735

Abstract

View articletitled, First order simultaneous optimization of molecular geometry and electronic wave function

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Reconstructing atomistic detail for coarse-grained models with resolution exchange

Pu Liu; Qiang Shi; Edward Lyman; Gregory A. Voth

J. Chem. Phys. 129, 114103 (2008) https://doi.org/10.1063/1.2976663

Abstract

View articletitled, Reconstructing atomistic detail for coarse-grained models with resolution exchange

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Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

Lijun Xu; Graeme Henkelman

J. Chem. Phys. 129, 114104 (2008) https://doi.org/10.1063/1.2976010

Abstract

View articletitled, Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

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Developing the random phase approximation into a practical post-Kohn–Sham correlation model

Filipp Furche

J. Chem. Phys. 129, 114105 (2008) https://doi.org/10.1063/1.2977789

Abstract

View articletitled, Developing the random phase approximation into a practical post-Kohn–Sham correlation model

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Iterative linearized approach to nonadiabatic dynamics

E. R. Dunkel; S. Bonella; D. F. Coker

J. Chem. Phys. 129, 114106 (2008) https://doi.org/10.1063/1.2976441

Abstract

View articletitled, Iterative linearized approach to nonadiabatic dynamics

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Do non-centro-symmetric linear $X - Y - X$ molecules exist? The case for the $(I) {{}^{2}Π}_{u}$ state of ${CuCl}_{2}$

Wenli Zou; Isaac B. Bersuker; James E. Boggs

J. Chem. Phys. 129, 114107 (2008) https://doi.org/10.1063/1.2977739

Abstract

View articletitled, Do non-centro-symmetric linear <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>X</mi><mtext>-</mtext><mi>Y</mi><mtext>-</mtext><mi>X</mi></mrow></math> molecules exist? The case for the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><mo>(</mo><mtext>I</mtext><mo>)</mo></mrow><msub><mrow><mmultiscripts><mi>Π</mi><mprescripts></mprescripts><mtext></mtext><mn>2</mn></mmultiscripts></mrow><mi>u</mi></msub></mrow></math> state of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>CuCl</mtext></mrow><mn>2</mn></msub></mrow></math>

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Rare events via multiple reaction channels sampled by path replica exchange

Peter G. Bolhuis

J. Chem. Phys. 129, 114108 (2008) https://doi.org/10.1063/1.2976011

Abstract

View articletitled, Rare events via multiple reaction channels sampled by path replica exchange

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Higher-order processes of excitation energy transfer in supramolecular complexes: Liouville space analysis of bridge molecule mediated transfer and direct photon exchange

Volkhard May

J. Chem. Phys. 129, 114109 (2008) https://doi.org/10.1063/1.2976150

Abstract

View articletitled, Higher-order processes of excitation energy transfer in supramolecular complexes: Liouville space analysis of bridge molecule mediated transfer and direct photon exchange

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Controlling spin contamination using constrained density functional theory

J. R. Schmidt; Neil Shenvi; John C. Tully

J. Chem. Phys. 129, 114110 (2008) https://doi.org/10.1063/1.2978168

Abstract

View articletitled, Controlling spin contamination using constrained density functional theory

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

State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane

Nathan R. Pillsbury; Jaime A. Stearns; Christian W. Müller; David F. Plusquellic; Timothy S. Zwier

J. Chem. Phys. 129, 114301 (2008) https://doi.org/10.1063/1.2977730

Abstract

View articletitled, State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane

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Structural evolution of medium-sized ${Pd}_{n}$ $(n = 15 - 25)$ clusters from density functional theory

Hualei Zhang; Dongxu Tian; Jijun Zhao

J. Chem. Phys. 129, 114302 (2008) https://doi.org/10.1063/1.2976152

Abstract

View articletitled, Structural evolution of medium-sized <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Pd</mi><mi>n</mi></msub></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo>(</mo><mi>n</mi><mo>=</mo><mn>15</mn><mo>–</mo><mn>25</mn><mo>)</mo></mrow></math> clusters from density functional theory

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Low energy hydrogenation products of extended $π$ systems $C_{n} H_{2 x}$ ⁠: A density functional theory search strategy, benchmarked against CCSD(T), and applied to $C_{60}$

Angela Bihlmeier; David P. Tew; Wim Klopper

J. Chem. Phys. 129, 114303 (2008) https://doi.org/10.1063/1.2973636

Abstract

View articletitled, Low energy hydrogenation products of extended <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">π</mi></math> systems <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>C</mtext><mi>n</mi></msub><msub><mtext>H</mtext><mrow><mn>2</mn><mi>x</mi></mrow></msub></mrow></math>⁠: A density functional theory search strategy, benchmarked against CCSD(T), and applied to <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>C</mtext><mrow><mn>60</mn></mrow></msub></mrow></math>

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Tungsten carbide revisited: New anion photoelectron spectrum and density functional theory calculations

David Rothgeb; Ekram Hossain; Caroline Chick Jarrold

J. Chem. Phys. 129, 114304 (2008) https://doi.org/10.1063/1.2976342

Abstract

View articletitled, Tungsten carbide revisited: New anion photoelectron spectrum and density functional theory calculations

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Vacuum ultraviolet pulsed field ionization-photoelectron and infrared-photoinduced Rydberg ionization study of trans-1,3-butadiene

Y. Hou; H.-K. Woo; P. Wang; X. Xing; C. Y. Ng; K.-C. Lau

J. Chem. Phys. 129, 114305 (2008) https://doi.org/10.1063/1.2973635

Abstract

View articletitled, Vacuum ultraviolet pulsed field ionization-photoelectron and infrared-photoinduced Rydberg ionization study of trans-1,3-butadiene

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Fully nonadiabatic properties of all $H_{2}$ isotopomers

S. A. Alexander; R. L. Coldwell

J. Chem. Phys. 129, 114306 (2008) https://doi.org/10.1063/1.2978172

Abstract

View articletitled, Fully nonadiabatic properties of all <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mn>2</mn></msub></math> isotopomers

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High resolution IR spectroscopy of acetylene-furan in ultracold helium nanodroplets

Anja Metzelthin; Özgür Birer; Elsa Sánchez-García; Martina Havenith

J. Chem. Phys. 129, 114307 (2008) https://doi.org/10.1063/1.2976772

Abstract

View articletitled, High resolution IR spectroscopy of acetylene-furan in ultracold helium nanodroplets

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Heat of formation of the ${HOSO}_{2}$ radical from accurate quantum chemical calculations

Wim Klopper; David P. Tew; Núria González-García; Matthias Olzmann

J. Chem. Phys. 129, 114308 (2008) https://doi.org/10.1063/1.2973637

Abstract

View articletitled, Heat of formation of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>HOSO</mtext></mrow><mn>2</mn></msub></mrow></math> radical from accurate quantum chemical calculations

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Dynamics and mechanism of the $E \to D$ ⁠, $D^{'}$ ⁠, $β$ ⁠, $γ$ ⁠, and $δ$ nonadiabatic transitions induced in molecular iodine by collisions with ${CF}_{4}$ and ${SF}_{6}$ molecules

Mikhail E. Akopyan; Sergey S. Lukashov; Sergey A. Poretsky; Anatoly M. Pravilov; Anna S. Torgashkova; Alexei A. Buchachenko; Yury V. Suleimanov

J. Chem. Phys. 129, 114309 (2008) https://doi.org/10.1063/1.2978170

Abstract

View articletitled, Dynamics and mechanism of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>E</mi><mo>→</mo><mi>D</mi></mrow></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>D</mi><mo>′</mo></msup></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">β</mi></math>⁠, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">γ</mi></math>⁠, and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">δ</mi></math> nonadiabatic transitions induced in molecular iodine by collisions with <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>CF</mtext></mrow><mn>4</mn></msub></mrow></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>SF</mtext></mrow><mn>6</mn></msub></mrow></math> molecules

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

Observation of relativistic $E \otimes e$ vibronic coupling in ${Rb}_{3}$ and $K_{3}$ quartet states on helium droplets

G. Auböck; J. Nagl; C. Callegari; W. E. Ernst

J. Chem. Phys. 129, 114501 (2008) https://doi.org/10.1063/1.2976765

Abstract

View articletitled, Observation of relativistic <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>E</mi><mo>⊗</mo><mi>e</mi></mrow></math> vibronic coupling in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Rb</mi><mn>3</mn></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">K</mi><mn>3</mn></msub></math> quartet states on helium droplets

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Equilibrium calculation of the friction coefficient for a massive particle moving in finite liquid volume

Janka Petravic

J. Chem. Phys. 129, 114502 (2008) https://doi.org/10.1063/1.2977997

Abstract

View articletitled, Equilibrium calculation of the friction coefficient for a massive particle moving in finite liquid volume

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Kinetics and microstructure associated with nonisothermal nucleation and growth processes

J. M. Rickman; J. D. Gunton

J. Chem. Phys. 129, 114503 (2008) https://doi.org/10.1063/1.2976009

Abstract

View articletitled, Kinetics and microstructure associated with nonisothermal nucleation and growth processes

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Effect of donor orientation on ultrafast intermolecular electron transfer in coumarin-amine systems

P. K. Singh; S. Nath; A. C. Bhasikuttan; M. Kumbhakar; J. Mohanty; S. K. Sarkar; T. Mukherjee; H. Pal

J. Chem. Phys. 129, 114504 (2008) https://doi.org/10.1063/1.2975192

Abstract

View articletitled, Effect of donor orientation on ultrafast intermolecular electron transfer in coumarin-amine systems

Supplementary Material

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Potential of mean force between charged colloids: Effect of dielectric discontinuities

Jurij Reščič; Per Linse

J. Chem. Phys. 129, 114505 (2008) https://doi.org/10.1063/1.2971038

Abstract

View articletitled, Potential of mean force between charged colloids: Effect of dielectric discontinuities

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Entropy production and fluctuation theorem along a stochastic limit cycle

Tie Jun Xiao; Zhonghuai Hou; Houwen Xin

J. Chem. Phys. 129, 114506 (2008) https://doi.org/10.1063/1.2978179

Abstract

View articletitled, Entropy production and fluctuation theorem along a stochastic limit cycle

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Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices

R. V. Belosludov; O. S. Subbotin; H. Mizuseki; P. M. Rodger; Y. Kawazoe; V. R. Belosludov

J. Chem. Phys. 129, 114507 (2008) https://doi.org/10.1063/1.2977975

Abstract

View articletitled, Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices

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Coexistence of Eckhaus instability in forced zigzag Turing patterns

Igal Berenstein; Alberto P. Muñuzuri

J. Chem. Phys. 129, 114508 (2008) https://doi.org/10.1063/1.2977990

Abstract

View articletitled, Coexistence of Eckhaus instability in forced zigzag Turing patterns

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Effect of interparticle interaction on kinetics of geminate recombination of subdiffusing particles

A. I. Shushin

J. Chem. Phys. 129, 114509 (2008) https://doi.org/10.1063/1.2978176

Abstract

View articletitled, Effect of interparticle interaction on kinetics of geminate recombination of subdiffusing particles

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Temperature dependence of the IR driven cis-trans isomerization of nitrous acid (HONO)

Virgiliu Botan; Peter Hamm

J. Chem. Phys. 129, 114510 (2008) https://doi.org/10.1063/1.2978386

Abstract

View articletitled, Temperature dependence of the IR driven cis-trans isomerization of nitrous acid (HONO)

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Effect of water density on the absorption maximum of hydrated electrons in sub- and supercritical water up to $400 ° C$

Jean-Paul Jay-Gerin; Mingzhang Lin; Yosuke Katsumura; Hui He; Yusa Muroya; Jintana Meesungnoen

J. Chem. Phys. 129, 114511 (2008) https://doi.org/10.1063/1.2978955

Abstract

View articletitled, Effect of water density on the absorption maximum of hydrated electrons in sub- and supercritical water up to <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>400</mn><mtext> </mtext><mo>°</mo><mtext>C</mtext></mrow></math>

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Surfaces, Interfaces, and Materials

Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile $Ti O_{2} (110)$ prepared by in situ electrospray deposition

Louise C. Mayor; J. Ben Taylor; Graziano Magnano; Anna Rienzo; Christopher J. Satterley; James N. O’Shea; Joachim Schnadt

J. Chem. Phys. 129, 114701 (2008) https://doi.org/10.1063/1.2975339

Abstract

View articletitled, Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi mathvariant="normal">Ti</mi><msub><mi mathvariant="normal">O</mi><mn>2</mn></msub><mrow><mo>(</mo><mn>110</mn><mo>)</mo></mrow></mrow></math> prepared by in situ electrospray deposition

Supplementary Material

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Deoxidation of graphene oxide nanosheets to extended graphenites by “unzipping” elimination

Lay-Lay Chua; Shuai Wang; Perq-Jon Chia; Lan Chen; Li-Hong Zhao; Wei Chen; Andrew T.-S. Wee; Peter K.-H. Ho

J. Chem. Phys. 129, 114702 (2008) https://doi.org/10.1063/1.2975330

Abstract

View articletitled, Deoxidation of graphene oxide nanosheets to extended graphenites by “unzipping” elimination

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Influence of Pd codeposition on the magnetic properties of Co particles on alumina/NiAl(110)

O. N. Martyanov; T. Risse; H.-J. Freund

J. Chem. Phys. 129, 114703 (2008) https://doi.org/10.1063/1.2975332

Abstract

View articletitled, Influence of Pd codeposition on the magnetic properties of Co particles on alumina/NiAl(110)

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Nanoscale uniform self-assembled monolayers of fluorescent zinc(II) complexes on the Si(100) surface

Santo Di Bella; Giuseppe Consiglio; Giuseppe La Spina; Cecilia Oliva; Antonio Cricenti

J. Chem. Phys. 129, 114704 (2008) https://doi.org/10.1063/1.2977897

Abstract

View articletitled, Nanoscale uniform self-assembled monolayers of fluorescent zinc(II) complexes on the Si(100) surface

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Inelastic electron transport in polymer nanofibers

Natalya A. Zimbovskaya

J. Chem. Phys. 129, 114705 (2008) https://doi.org/10.1063/1.2975236

Abstract

View articletitled, Inelastic electron transport in polymer nanofibers

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Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions

David L. Cheung; Michael P. Allen

J. Chem. Phys. 129, 114706 (2008) https://doi.org/10.1063/1.2977968

Abstract

View articletitled, Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions

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Accurate determination of crystal structures based on averaged local bond order parameters

Wolfgang Lechner; Christoph Dellago

J. Chem. Phys. 129, 114707 (2008) https://doi.org/10.1063/1.2977970

Abstract

View articletitled, Accurate determination of crystal structures based on averaged local bond order parameters

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Photoluminescence properties of highly dispersed ZnO quantum dots in polyvinylpyrrolidone nanotubes prepared by a single capillary electrospinning

X. H. Li; C. L. Shao; Y. C. Liu; X. Y. Chu; C. H. Wang; B. X. Zhang

J. Chem. Phys. 129, 114708 (2008) https://doi.org/10.1063/1.2977969

Abstract

View articletitled, Photoluminescence properties of highly dispersed ZnO quantum dots in polyvinylpyrrolidone nanotubes prepared by a single capillary electrospinning

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Microscopic calculation of the sticking force for nanodrops on an inclined surface

Gersh O. Berim; Eli Ruckenstein

J. Chem. Phys. 129, 114709 (2008) https://doi.org/10.1063/1.2978238

Abstract

View articletitled, Microscopic calculation of the sticking force for nanodrops on an inclined surface

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Polymers and Complex Systems

Energy and charge transfer in blends of dendronized perylenes with polyfluorene

Frank Jaiser; Dieter Neher; Andreas Meisel; Heinz-Georg Nothofer; Tzenka Miteva; Andreas Herrmann; Klaus Müllen; Ullrich Scherf

J. Chem. Phys. 129, 114901 (2008) https://doi.org/10.1063/1.2976769

Abstract

View articletitled, Energy and charge transfer in blends of dendronized perylenes with polyfluorene

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Lamellar-in-lamellar structure of binary linear multiblock copolymers

T. Klymko; A. Subbotin; G. ten Brinke

J. Chem. Phys. 129, 114902 (2008) https://doi.org/10.1063/1.2976565

Abstract

View articletitled, Lamellar-in-lamellar structure of binary linear multiblock copolymers

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Monte Carlo modeling of geminate recombination in polymer-polymer photovoltaic devices

C. Groves; R. A. Marsh; N. C. Greenham

J. Chem. Phys. 129, 114903 (2008) https://doi.org/10.1063/1.2977992

Abstract

View articletitled, Monte Carlo modeling of geminate recombination in polymer-polymer photovoltaic devices

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Hydrodynamic effects on the disorder-to-order transitions of diblock copolymer melts

Takashi Honda; Toshihiro Kawakatsu

J. Chem. Phys. 129, 114904 (2008) https://doi.org/10.1063/1.2977742

Abstract

View articletitled, Hydrodynamic effects on the disorder-to-order transitions of diblock copolymer melts

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Microphase separation in multigraft copolymer melts studied by random-phase approximation and self-consistent field theory

Liquan Wang; Liangshun Zhang; Jiaping Lin

J. Chem. Phys. 129, 114905 (2008) https://doi.org/10.1063/1.2980052

Abstract

View articletitled, Microphase separation in multigraft copolymer melts studied by random-phase approximation and self-consistent field theory

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Biological Molecules, Biopolymers, and Biological Systems

Simulations of the protein folding process using topology-based models depend on the experimental structure

Lidia Prieto; Antonio Rey

J. Chem. Phys. 129, 115101 (2008) https://doi.org/10.1063/1.2977744

Abstract

View articletitled, Simulations of the protein folding process using topology-based models depend on the experimental structure

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LETTERS TO THE EDITOR

Notes

Simple equation of state for hard disks on the hyperbolic plane

Mariano López de Haro; Andrés Santos; Santos B. Yuste

J. Chem. Phys. 129, 116101 (2008) https://doi.org/10.1063/1.2981061

Abstract

View articletitled, Simple equation of state for hard disks on the hyperbolic plane

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A novel feature of intramolecular vibrational redistribution in propargyl alcohol and propargyl amine

A. A. Makarov; A. L. Malinovsky; E. A. Ryabov

J. Chem. Phys. 129, 116102 (2008) https://doi.org/10.1063/1.2977982

Abstract

View articletitled, A novel feature of intramolecular vibrational redistribution in propargyl alcohol and propargyl amine

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Errata

Erratum: “Continuous time random-walk theory of interfering diffusion and chemical reaction with an application to electrochemical impedance spectra of oxidized Zr–1%Nb” [J. Chem. Phys. 123, 094704 (2005)]

Robert Schiller; János Balog; Gabor Nagy

J. Chem. Phys. 129, 119901 (2008) https://doi.org/10.1063/1.2978003

Extract

View articletitled, Erratum: “Continuous time random-walk theory of interfering diffusion and chemical reaction with an application to electrochemical impedance spectra of oxidized Zr–1%Nb” [J. Chem. Phys. 123, 094704 (2005)]

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Erratum: “The electronic structure of MoC and WC by anion photoelectron spectroscopy” [J. Chem. Phys. 111, 2464 (1999)]

Xi Li; Sherry S. Liu; Wenwu Chen; Lai-Sheng Wang

J. Chem. Phys. 129, 119902 (2008) https://doi.org/10.1063/1.2976332

Extract

View articletitled, Erratum: “The electronic structure of MoC and WC by anion photoelectron spectroscopy” [J. Chem. Phys. 111, 2464 (1999)]

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Issues

COMMUNICATIONS

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

Notes

Errata

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