Skip Nav Destination

Issues

Select Decade

Select Year

Issue

COMMUNICATIONS

Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

Eric Neuscamman

J. Chem. Phys. 139, 181101 (2013) https://doi.org/10.1063/1.4829536

Abstract

View articletitled, Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

Open the PDF for in another window

Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms

Li-juan Fu; Antonio Rizzo; Juha Vaara

J. Chem. Phys. 139, 181102 (2013) https://doi.org/10.1063/1.4830094

Abstract

View articletitled, Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms

Supplementary Material

Open the PDF for in another window

Communication: Long-lived neutral H₂ in hydrogen migration within methanol dication

K. Nakai; T. Kato; H. Kono; K. Yamanouchi

J. Chem. Phys. 139, 181103 (2013) https://doi.org/10.1063/1.4830397

Abstract

View articletitled, Communication: Long-lived neutral H2 in hydrogen migration within methanol dication

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

Sergey V. Krasnoshchekov; Nikolay F. Stepanov

J. Chem. Phys. 139, 184101 (2013) https://doi.org/10.1063/1.4829143

Abstract

View articletitled, Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

Open the PDF for in another window

Violation of the mass-action law in dilute chemical systems

Doriano Brogioli

J. Chem. Phys. 139, 184102 (2013) https://doi.org/10.1063/1.4829146

Abstract

View articletitled, Violation of the mass-action law in dilute chemical systems

Open the PDF for in another window

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

Gabriel J. Rocklin; David L. Mobley; Ken A. Dill; Philippe H. Hünenberger

J. Chem. Phys. 139, 184103 (2013) https://doi.org/10.1063/1.4826261

Abstract

View articletitled, Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

Supplementary Material

Open the PDF for in another window

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Simon A. Maurer; Matthias Beer; Daniel S. Lambrecht; Christian Ochsenfeld

J. Chem. Phys. 139, 184104 (2013) https://doi.org/10.1063/1.4827297

Abstract

View articletitled, Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Supplementary Material

Open the PDF for in another window

Characterizing N-dimensional anisotropic Brownian motion by the distribution of diffusivities

Mario Heidernätsch; Michael Bauer; Günter Radons

J. Chem. Phys. 139, 184105 (2013) https://doi.org/10.1063/1.4828860

Abstract

View articletitled, Characterizing N-dimensional anisotropic Brownian motion by the distribution of diffusivities

Open the PDF for in another window

The instantaneous fluctuation theorem

Charlotte F. Petersen; Denis J. Evans; Stephen R. Williams

J. Chem. Phys. 139, 184106 (2013) https://doi.org/10.1063/1.4829445

Abstract

View articletitled, The instantaneous fluctuation theorem

Open the PDF for in another window

Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals

Tomonori Yamada; Ryan P. Brewster; So Hirata

J. Chem. Phys. 139, 184107 (2013) https://doi.org/10.1063/1.4828796

Abstract

View articletitled, Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals

Open the PDF for in another window

Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

Carlos Murilo Romero Rocha; Douglas Henrique Pereira; Nelson Henrique Morgon; Rogério Custodio

J. Chem. Phys. 139, 184108 (2013) https://doi.org/10.1063/1.4826519

Abstract

View articletitled, Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

Supplementary Material

Open the PDF for in another window

Nonlinear intrinsic variables and state reconstruction in multiscale simulations

Carmeline J. Dsilva; Ronen Talmon; Neta Rabin; Ronald R. Coifman; Ioannis G. Kevrekidis

J. Chem. Phys. 139, 184109 (2013) https://doi.org/10.1063/1.4828457

Abstract

View articletitled, Nonlinear intrinsic variables and state reconstruction in multiscale simulations

Open the PDF for in another window

Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

Eva M. V. Kessler; Sebastian Schmitt; Christoph van Wüllen

J. Chem. Phys. 139, 184110 (2013) https://doi.org/10.1063/1.4828727

Abstract

View articletitled, Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

Supplementary Material

Open the PDF for in another window

Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching

Paolo Nicolini; Elvira Guàrdia; Marco Masia

J. Chem. Phys. 139, 184111 (2013) https://doi.org/10.1063/1.4829444

Abstract

View articletitled, Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching

Supplementary Material

Open the PDF for in another window

Efficient calculation of many-body induced electrostatics in molecular systems

Keith McLaughlin; Christian R. Cioce; Tony Pham; Jonathan L. Belof; Brian Space

J. Chem. Phys. 139, 184112 (2013) https://doi.org/10.1063/1.4829144

Abstract

View articletitled, Efficient calculation of many-body induced electrostatics in molecular systems

Open the PDF for in another window

N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters

J. Coleman Howard; Gregory S. Tschumper

J. Chem. Phys. 139, 184113 (2013) https://doi.org/10.1063/1.4829463

Abstract

View articletitled, N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters

Supplementary Material

Open the PDF for in another window

Projected and hidden Markov models for calculating kinetics and metastable states of complex molecules

Frank Noé; Hao Wu; Jan-Hendrik Prinz; Nuria Plattner

J. Chem. Phys. 139, 184114 (2013) https://doi.org/10.1063/1.4828816

Abstract

View articletitled, Projected and hidden Markov models for calculating kinetics and metastable states of complex molecules

Open the PDF for in another window

A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations

Grégoire Guillon; Tao Zeng; Pierre-Nicholas Roy

J. Chem. Phys. 139, 184115 (2013) https://doi.org/10.1063/1.4829506

Abstract

View articletitled, A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations

Supplementary Material

Open the PDF for in another window

Extreme density-driven delocalization error for a model solvated-electron system

Erin R. Johnson; A. Otero-de-la-Roza; Stephen G. Dale

J. Chem. Phys. 139, 184116 (2013) https://doi.org/10.1063/1.4829642

Abstract

View articletitled, Extreme density-driven delocalization error for a model solvated-electron system

Open the PDF for in another window

Molecular electrostatic potentials by systematic molecular fragmentation

David M. Reid; Michael A. Collins

J. Chem. Phys. 139, 184117 (2013) https://doi.org/10.1063/1.4827020

Abstract

View articletitled, Molecular electrostatic potentials by systematic molecular fragmentation

Supplementary Material

Open the PDF for in another window

Metrics for measuring distances in configuration spaces

Ali Sadeghi; S. Alireza Ghasemi; Bastian Schaefer; Stephan Mohr; Markus A. Lill; Stefan Goedecker

J. Chem. Phys. 139, 184118 (2013) https://doi.org/10.1063/1.4828704

Abstract

View articletitled, Metrics for measuring distances in configuration spaces

Open the PDF for in another window

The critical compressibility factor of fluids from the global isomorphism approach

V. L. Kulinskii

J. Chem. Phys. 139, 184119 (2013) https://doi.org/10.1063/1.4829837

Abstract

View articletitled, The critical compressibility factor of fluids from the global isomorphism approach

Open the PDF for in another window

Advanced Experimental Techniques

Enhanced sensitivity in H photofragment detection by two-color reduced-Doppler ion imaging

Michael Epshtein; Alexander Portnov; Rotem Kupfer; Salman Rosenwaks; Ilana Bar

J. Chem. Phys. 139, 184201 (2013) https://doi.org/10.1063/1.4828891

Abstract

View articletitled, Enhanced sensitivity in H photofragment detection by two-color reduced-Doppler ion imaging

Open the PDF for in another window

Atoms, Molecules, and Clusters

Electron impact excitation of the low-lying 3s[3/2]₁ and 3s^′[1/2]₁ levels in neon for incident energies between 20 and 300 eV

M. Hoshino; H. Murai; H. Kato; M. J. Brunger; Y. Itikawa; H. Tanaka

J. Chem. Phys. 139, 184301 (2013) https://doi.org/10.1063/1.4829056

Abstract

View articletitled, Electron impact excitation of the low-lying 3s[3/2]1 and 3s′[1/2]1 levels in neon for incident energies between 20 and 300 eV

Open the PDF for in another window

Full dimensional potential energy surface for the ground state of |$\mathbf {H_4^+}$| $H_{4}^{+}$ system based on triatomic-in-molecules formalism

Cristina Sanz-Sanz; Octavio Roncero; Miguel Paniagua; Alfredo Aguado

J. Chem. Phys. 139, 184302 (2013) https://doi.org/10.1063/1.4827640

Abstract

View articletitled, Full dimensional potential energy surface for the ground state of |$\mathbf {H_4^+}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="bold">H</mi><mn mathvariant="bold">4</mn><mo>+</mo></msubsup></math> system based on triatomic-in-molecules formalism

Supplementary Material

Open the PDF for in another window

Interaction of TiO₂⁻ with water: Photoelectron spectroscopy and density functional calculations

Ren-Zhong Li; Hong-Guang Xu; Guo-Jin Cao; Xi-Ling Xu; Wei-Jun Zheng

J. Chem. Phys. 139, 184303 (2013) https://doi.org/10.1063/1.4828815

Abstract

View articletitled, Interaction of TiO2− with water: Photoelectron spectroscopy and density functional calculations

Supplementary Material

Open the PDF for in another window

Ionization photophysics and spectroscopy of dicyanoacetylene

Sydney Leach; Martin Schwell; Gustavo A. Garcia; Yves Bénilan; Nicolas Fray; Marie-Claire Gazeau; François Gaie-Levrel; Norbert Champion; Jean-Claude Guillemin

J. Chem. Phys. 139, 184304 (2013) https://doi.org/10.1063/1.4826467

Abstract

View articletitled, Ionization photophysics and spectroscopy of dicyanoacetylene

Open the PDF for in another window

Electron attachment to indole and related molecules

Alberto Modelli; Derek Jones; Stanislav A. Pshenichnyuk

J. Chem. Phys. 139, 184305 (2013) https://doi.org/10.1063/1.4829057

Abstract

View articletitled, Electron attachment to indole and related molecules

Open the PDF for in another window

Electron attachment to C₂ fluorocarbon radicals at high temperature

Nicholas S. Shuman; Thomas M. Miller; Albert A. Viggiano

J. Chem. Phys. 139, 184306 (2013) https://doi.org/10.1063/1.4829447

Abstract

View articletitled, Electron attachment to C2 fluorocarbon radicals at high temperature

Open the PDF for in another window

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

Chengjun Jin; Mikkel Strange; Troels Markussen; Gemma C. Solomon; Kristian S. Thygesen

J. Chem. Phys. 139, 184307 (2013) https://doi.org/10.1063/1.4829520

Abstract

View articletitled, Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

Open the PDF for in another window

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Erik Donovan Hedegård; Frank Heiden; Stefan Knecht; Emmanuel Fromager; Hans Jørgen Aagaard Jensen

J. Chem. Phys. 139, 184308 (2013) https://doi.org/10.1063/1.4826533

Abstract

View articletitled, Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Supplementary Material

Open the PDF for in another window

Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening

Vladimir S. Petrovic; Sebastian Schorb; Jaehee Kim; James White; James P. Cryan; J. Michael Glownia; Lucas Zipp; Douglas Broege; Shungo Miyabe; Hongli Tao; Todd Martinez; Philip H. Bucksbaum

J. Chem. Phys. 139, 184309 (2013) https://doi.org/10.1063/1.4829766

Abstract

View articletitled, Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening

Supplementary Material

Open the PDF for in another window

An investigation into electron scattering from pyrazine at intermediate and high energies

A. G. Sanz; M. C. Fuss; F. Blanco; J. D. Gorfinkiel; D. Almeida; F. Ferreira da Silva; P. Limão-Vieira; M. J. Brunger; G. García

J. Chem. Phys. 139, 184310 (2013) https://doi.org/10.1063/1.4829771

Abstract

View articletitled, An investigation into electron scattering from pyrazine at intermediate and high energies

Open the PDF for in another window

Liquids, Glasses, and Crystals

Competition of the connectivity with the local and the global order in polymer melts and crystals

S. Bernini; F. Puosi; M. Barucco; D. Leporini

J. Chem. Phys. 139, 184501 (2013) https://doi.org/10.1063/1.4828725

Abstract

View articletitled, Competition of the connectivity with the local and the global order in polymer melts and crystals

Open the PDF for in another window

Spatiotemporal heterogeneity of local free volumes in highly supercooled liquid

Hayato Shiba; Takeshi Kawasaki

J. Chem. Phys. 139, 184502 (2013) https://doi.org/10.1063/1.4829442

Abstract

View articletitled, Spatiotemporal heterogeneity of local free volumes in highly supercooled liquid

Open the PDF for in another window

Analytical equation of state with three-body forces: Application to noble gases

Fernando del Río; Enrique Díaz-Herrera; Orlando Guzmán; José Antonio Moreno-Razo; J. Eloy Ramos

J. Chem. Phys. 139, 184503 (2013) https://doi.org/10.1063/1.4829055

Abstract

View articletitled, Analytical equation of state with three-body forces: Application to noble gases

Open the PDF for in another window

Pressure-induced transformations in computer simulations of glassy water

Janet Chiu; Francis W. Starr; Nicolas Giovambattista

J. Chem. Phys. 139, 184504 (2013) https://doi.org/10.1063/1.4829276

Abstract

View articletitled, Pressure-induced transformations in computer simulations of glassy water

Open the PDF for in another window

Computer simulation of liquid-vapor coexistence of confined quantum fluids

Víctor M. Trejos; Alejandro Gil-Villegas; Alejandro Martinez

J. Chem. Phys. 139, 184505 (2013) https://doi.org/10.1063/1.4829769

Abstract

View articletitled, Computer simulation of liquid-vapor coexistence of confined quantum fluids

Open the PDF for in another window

Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponent

Nicholas P. Bailey; Lasse Bøhling; Arno A. Veldhorst; Thomas B. Schrøder; Jeppe C. Dyre

J. Chem. Phys. 139, 184506 (2013) https://doi.org/10.1063/1.4827090

Abstract

View articletitled, Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponent

Open the PDF for in another window

Shear propagation in the terahertz dynamics of water-glycerol mixtures

Alessandro Cunsolo; Chaminda N. Kodituwakku; Filippo Bencivenga; Ayman H. Said

J. Chem. Phys. 139, 184507 (2013) https://doi.org/10.1063/1.4827108

Abstract

View articletitled, Shear propagation in the terahertz dynamics of water-glycerol mixtures

Open the PDF for in another window

Surfaces, Interfaces, and Materials

Identifying Dirac cones in carbon allotropes with square symmetry

Jinying Wang; Huaqing Huang; Wenhui Duan; Zhirong Liu

J. Chem. Phys. 139, 184701 (2013) https://doi.org/10.1063/1.4828861

Abstract

View articletitled, Identifying Dirac cones in carbon allotropes with square symmetry

Supplementary Material

Open the PDF for in another window

Electric force microscopy of semiconductors: Theory of cantilever frequency fluctuations and noncontact friction

Swapna Lekkala; John A. Marohn; Roger F. Loring

J. Chem. Phys. 139, 184702 (2013) https://doi.org/10.1063/1.4828862

Abstract

View articletitled, Electric force microscopy of semiconductors: Theory of cantilever frequency fluctuations and noncontact friction

Open the PDF for in another window

Repulsive interactions of a lipid membrane with graphene in composite materials

Anh D. Phan; Trinh X. Hoang; The-Long Phan; Lilia M. Woods

J. Chem. Phys. 139, 184703 (2013) https://doi.org/10.1063/1.4828939

Abstract

View articletitled, Repulsive interactions of a lipid membrane with graphene in composite materials

Open the PDF for in another window

Transversal thermal transport in single-walled carbon nanotube bundles: Influence of axial stretching and intertube bonding

Mohammad Reza Gharib-Zahedi; Mohsen Tafazzoli; Michael C. Böhm; Mohammad Alaghemandi

J. Chem. Phys. 139, 184704 (2013) https://doi.org/10.1063/1.4828942

Abstract

View articletitled, Transversal thermal transport in single-walled carbon nanotube bundles: Influence of axial stretching and intertube bonding

Supplementary Material

Open the PDF for in another window

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

Tianhui Liu; Bina Fu; Dong H. Zhang

J. Chem. Phys. 139, 184705 (2013) https://doi.org/10.1063/1.4829508

Abstract

View articletitled, Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

Open the PDF for in another window

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

Yubo Zhang; Jiawei Zhang; Weiwei Gao; Tesfaye A. Abtew; Youwei Wang; Peihong Zhang; Wenqing Zhang

J. Chem. Phys. 139, 184706 (2013) https://doi.org/10.1063/1.4828864

Abstract

View articletitled, Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

Supplementary Material

Open the PDF for in another window

Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surface

Pierluigi Gargiani; Simone Lisi; Maria Grazia Betti; Amina Taleb Ibrahimi; François Bertran; Patrick Le Fèvre; Letizia Chiodo

J. Chem. Phys. 139, 184707 (2013) https://doi.org/10.1063/1.4828865

Abstract

View articletitled, Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surface

Open the PDF for in another window

Non-dissociative activation of chemisorbed dinitrogen on Ni{110} by co-adsorbed lithium

Tao Liu; Israel Temprano; Stephen J. Jenkins; David A. King

J. Chem. Phys. 139, 184708 (2013) https://doi.org/10.1063/1.4829067

Abstract

View articletitled, Non-dissociative activation of chemisorbed dinitrogen on Ni{110} by co-adsorbed lithium

Supplementary Material

Open the PDF for in another window

Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydration

Y. S. Djikaev; E. Ruckenstein

J. Chem. Phys. 139, 184709 (2013) https://doi.org/10.1063/1.4828459

Abstract

View articletitled, Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydration

Open the PDF for in another window

Modifying ceria (111) with a TiO₂ nanocluster for enhanced reactivity

Michael Nolan

J. Chem. Phys. 139, 184710 (2013) https://doi.org/10.1063/1.4829758

Abstract

View articletitled, Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity

Open the PDF for in another window

Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)

S. W. Cho; D. Newby, Jr.; A. DeMasi; K. E. Smith; L. F. J. Piper; T. S. Jones

J. Chem. Phys. 139, 184711 (2013) https://doi.org/10.1063/1.4829764

Abstract

View articletitled, Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)

Open the PDF for in another window

On the infrared fluorescence of monolayer ¹³CO:NaCl(100)

E. T. D. Boney; R. A. Marcus

J. Chem. Phys. 139, 184712 (2013) https://doi.org/10.1063/1.4827823

Abstract

View articletitled, On the infrared fluorescence of monolayer 13CO:NaCl(100)

Open the PDF for in another window

Tuning patterning conditions by co-adsorption of gases: Br₂ and H₂ on Si(001)

Sananda Biswas; Sadanand V. Deshpande; Derren N. Dunn; Shobhana Narasimhan

J. Chem. Phys. 139, 184713 (2013) https://doi.org/10.1063/1.4828702

Abstract

View articletitled, Tuning patterning conditions by co-adsorption of gases: Br2 and H2 on Si(001)

Open the PDF for in another window

Polymers and Soft Matter

Phase behaviors of supramolecular graft copolymers with reversible bonding

Xu Zhang; Liquan Wang; Tao Jiang; Jiaping Lin

J. Chem. Phys. 139, 184901 (2013) https://doi.org/10.1063/1.4828941

Abstract

View articletitled, Phase behaviors of supramolecular graft copolymers with reversible bonding

Open the PDF for in another window

Phase behavior of the modified-Yukawa fluid and its sticky limit

Elisabeth Schöll-Paschinger; Néstor E. Valadez-Pérez; Ana L. Benavides; Ramón Castañeda-Priego

J. Chem. Phys. 139, 184902 (2013) https://doi.org/10.1063/1.4827936

Abstract

View articletitled, Phase behavior of the modified-Yukawa fluid and its sticky limit

Open the PDF for in another window

Micellar interactions in water-AOT based droplet microemulsions containing hydrophilic and amphiphilic polymers

Markus Appel; Tinka Luise Spehr; Robert Wipf; Christian Moers; Holger Frey; Bernd Stühn

J. Chem. Phys. 139, 184903 (2013) https://doi.org/10.1063/1.4828741

Abstract

View articletitled, Micellar interactions in water-AOT based droplet microemulsions containing hydrophilic and amphiphilic polymers

Open the PDF for in another window

Chain conformations of ring polymers under theta conditions studied by Monte Carlo simulation

Jiro Suzuki; Atsushi Takano; Yushu Matsushita

J. Chem. Phys. 139, 184904 (2013) https://doi.org/10.1063/1.4829046

Abstract

View articletitled, Chain conformations of ring polymers under theta conditions studied by Monte Carlo simulation

Open the PDF for in another window

Density functional theory study of neutral and oxidized thiophene oligomers

Yafei Dai; Chengwei Wei; Estela Blaisten-Barojas

J. Chem. Phys. 139, 184905 (2013) https://doi.org/10.1063/1.4829538

Abstract

View articletitled, Density functional theory study of neutral and oxidized thiophene oligomers

Supplementary Material

Open the PDF for in another window

Biological Molecules and Networks

Graph representation of protein free energy landscape

Minghai Li; Mojie Duan; Jue Fan; Li Han; Shuanghong Huo

J. Chem. Phys. 139, 185101 (2013) https://doi.org/10.1063/1.4829768

Abstract

View articletitled, Graph representation of protein free energy landscape

Supplementary Material

Open the PDF for in another window

LETTERS TO THE EDITOR

Notes

Note: Transient negative ions as initiators of oxygen fixation in <20 eV electron-irradiated DNA

Sylvain Massey; Andrew D. Bass; Léon Sanche

J. Chem. Phys. 139, 186101 (2013) https://doi.org/10.1063/1.4829770

Abstract

View articletitled, Note: Transient negative ions as initiators of oxygen fixation in <20 eV electron-irradiated DNA

Open the PDF for in another window

Errata

Erratum: “Path integral Monte Carlo study of quantum hard-sphere solids” [J. Chem. Phys. 139, 044502 (2013)]

Luis M. Sesé

J. Chem. Phys. 139, 189901 (2013) https://doi.org/10.1063/1.4830235

Extract

View articletitled, Erratum: “Path integral Monte Carlo study of quantum hard-sphere solids” [J. Chem. Phys. 139, 044502 (2013)]

Open the PDF for in another window

Publisher's Note: “Fluctuation driven height reduction of crosslinked polymer brushes: A Monte Carlo study” [J. Chem. Phys. 139, 164903 (2013)]

M. Lang; M. Hoffmann; R. Dockhorn; M. Werner; J.-U. Sommer

J. Chem. Phys. 139, 189902 (2013) https://doi.org/10.1063/1.4831964

Extract

View articletitled, Publisher's Note: “Fluctuation driven height reduction of crosslinked polymer brushes: A Monte Carlo study” [J. Chem. Phys. 139, 164903 (2013)]

Open the PDF for in another window

Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Notes

Errata

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only