Skip Nav Destination

Issues

Select Decade

Select Year

Issue

COMMUNICATIONS

Communication: Coordination structure of bromide ions associated with hexyltrimethylammonium cations at liquid/liquid interfaces under potentiostatic control as studied by total-reflection X-ray absorption fine structure

Hirohisa Nagatani; Makoto Harada; Hajime Tanida; Hiroki Sakae; Hisanori Imura

J. Chem. Phys. 140, 101101 (2014) https://doi.org/10.1063/1.4867899

Abstract

View articletitled, Communication: Coordination structure of bromide ions associated with hexyltrimethylammonium cations at liquid/liquid interfaces under potentiostatic control as studied by total-reflection X-ray absorption fine structure

Supplementary Material

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

Ciro A. Guido; Pietro Cortona; Carlo Adamo

J. Chem. Phys. 140, 104101 (2014) https://doi.org/10.1063/1.4867007

Abstract

View articletitled, Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

Open the PDF for in another window

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

Sebastian Bauer; Gerald Mathias; Paul Tavan

J. Chem. Phys. 140, 104102 (2014) https://doi.org/10.1063/1.4867280

Abstract

View articletitled, Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

Supplementary Material

Open the PDF for in another window

Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics

Sebastian Bauer; Paul Tavan; Gerald Mathias

J. Chem. Phys. 140, 104103 (2014) https://doi.org/10.1063/1.4867281

Abstract

View articletitled, Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics

Open the PDF for in another window

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

Sergei Izvekov; Betsy M. Rice

J. Chem. Phys. 140, 104104 (2014) https://doi.org/10.1063/1.4866142

Abstract

View articletitled, Multi-scale coarse-graining of non-conservative interactions in molecular liquids

Open the PDF for in another window

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Adam Kubas; Felix Hoffmann; Alexander Heck; Harald Oberhofer; Marcus Elstner; Jochen Blumberger

J. Chem. Phys. 140, 104105 (2014) https://doi.org/10.1063/1.4867077

Abstract

View articletitled, Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Supplementary Material

Open the PDF for in another window

Inter-layer potential for hexagonal boron nitride

Itai Leven; Ido Azuri; Leeor Kronik; Oded Hod

J. Chem. Phys. 140, 104106 (2014) https://doi.org/10.1063/1.4867272

Abstract

View articletitled, Inter-layer potential for hexagonal boron nitride

Supplementary Material

Open the PDF for in another window

Calculation of nuclear spin-spin coupling constants using frozen density embedding

Andreas W. Götz; Jochen Autschbach; Lucas Visscher

J. Chem. Phys. 140, 104107 (2014) https://doi.org/10.1063/1.4864053

Abstract

View articletitled, Calculation of nuclear spin-spin coupling constants using frozen density embedding

Supplementary Material

Open the PDF for in another window

Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

Lingling Cao; Gabriel Stoltz; Tony Lelièvre; Mihai-Cosmin Marinica; Manuel Athènes

J. Chem. Phys. 140, 104108 (2014) https://doi.org/10.1063/1.4866811

Abstract

View articletitled, Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

Open the PDF for in another window

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties

Caroline Desgranges; Jerome Delhommelle

J. Chem. Phys. 140, 104109 (2014) https://doi.org/10.1063/1.4867498

Abstract

View articletitled, Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties

Open the PDF for in another window

A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

Bin Li; Eli Y. Wilner; Michael Thoss; Eran Rabani; William H. Miller

J. Chem. Phys. 140, 104110 (2014) https://doi.org/10.1063/1.4867789

Abstract

View articletitled, A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

Open the PDF for in another window

Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

Pablo Baudin; José Sánchez Marín; Inmaculada García Cuesta; Alfredo M. J. Sánchez de Merás

J. Chem. Phys. 140, 104111 (2014) https://doi.org/10.1063/1.4867270

Abstract

View articletitled, Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

Open the PDF for in another window

Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

Sandeep Sharma; Takeshi Yanai; George H. Booth; C. J. Umrigar; Garnet Kin-Lic Chan

J. Chem. Phys. 140, 104112 (2014) https://doi.org/10.1063/1.4867383

Abstract

View articletitled, Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

Open the PDF for in another window

Exciton dissociation in the presence of phonons: A reduced hierarchy equations of motion approach

Yao Yao; Wenchao Yang; Yang Zhao

J. Chem. Phys. 140, 104113 (2014) https://doi.org/10.1063/1.4867418

Abstract

View articletitled, Exciton dissociation in the presence of phonons: A reduced hierarchy equations of motion approach

Open the PDF for in another window

Exploring the topography of the stress-modified energy landscapes of mechanosensitive molecules

Sai Sriharsha M. Konda; Stanislav M. Avdoshenko; Dmitrii E. Makarov

J. Chem. Phys. 140, 104114 (2014) https://doi.org/10.1063/1.4867500

Abstract

View articletitled, Exploring the topography of the stress-modified energy landscapes of mechanosensitive molecules

Supplementary Material

Open the PDF for in another window

Charge asymmetry in the rovibrationally excited HD molecule

Nikita Kirnosov; Keeper Sharkey; Ludwik Adamowicz

J. Chem. Phys. 140, 104115 (2014) https://doi.org/10.1063/1.4867912

Abstract

View articletitled, Charge asymmetry in the rovibrationally excited HD molecule

Open the PDF for in another window

Advanced Experimental Techniques

Getting a grip on the transverse motion in a Zeeman decelerator

Katrin Dulitz; Michael Motsch; Nicolas Vanhaecke; Timothy P. Softley

J. Chem. Phys. 140, 104201 (2014) https://doi.org/10.1063/1.4866906

Abstract

View articletitled, Getting a grip on the transverse motion in a Zeeman decelerator

Open the PDF for in another window

Novel two-step laser ablation and ionization mass spectrometry (2S-LAIMS) of actor-spectator ice layers: Probing chemical composition of D₂O ice beneath a H₂O ice layer

Rui Yang; Murthy S. Gudipati

J. Chem. Phys. 140, 104202 (2014) https://doi.org/10.1063/1.4867279

Abstract

View articletitled, Novel two-step laser ablation and ionization mass spectrometry (2S-LAIMS) of actor-spectator ice layers: Probing chemical composition of D2O ice beneath a H2O ice layer

Supplementary Material

Open the PDF for in another window

Atoms, Molecules, and Clusters

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

Karan Aryanpour; Alok Shukla; Sumit Mazumdar

J. Chem. Phys. 140, 104301 (2014) https://doi.org/10.1063/1.4867363

Abstract

View articletitled, Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

Open the PDF for in another window

D_3h [A-CE₃-A]⁻ (E = Al and Ga, A = Si, Ge, Sn, and Pb): A new class of hexatomic mono-anionic species with trigonal bipyramidal carbon

Yan-Bo Wu; Yan-Qin Li; Hui Bai; Hai-Gang Lu; Si-Dian Li; Hua-Jin Zhai; Zhi-Xiang Wang

J. Chem. Phys. 140, 104302 (2014) https://doi.org/10.1063/1.4867364

Abstract

View articletitled, D3h [A-CE3-A]− (E = Al and Ga, A = Si, Ge, Sn, and Pb): A new class of hexatomic mono-anionic species with trigonal bipyramidal carbon

Supplementary Material

Open the PDF for in another window

Determination of the binding energies of the np Rydberg states of H₂, HD, and D₂ from high-resolution spectroscopic data by multichannel quantum-defect theory

Daniel Sprecher; Christian Jungen; Frédéric Merkt

J. Chem. Phys. 140, 104303 (2014) https://doi.org/10.1063/1.4866809

Abstract

View articletitled, Determination of the binding energies of the np Rydberg states of H2, HD, and D2 from high-resolution spectroscopic data by multichannel quantum-defect theory

Supplementary Material

Open the PDF for in another window

Two dimensional symmetric correlation functions of the |${\rm \hat S}$| $\hat{S}$ operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules

Q. Ma; C. Boulet; R. H. Tipping

J. Chem. Phys. 140, 104304 (2014) https://doi.org/10.1063/1.4867417

Abstract

View articletitled, Two dimensional symmetric correlation functions of the |${\rm \hat S}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mover accent="true" xmlns=""><mi mathvariant="normal">S</mi><mo>̂</mo></mover></math> operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules

Open the PDF for in another window

Rovibronic structure in slow photoelectron velocity-map imaging spectroscopy of CH₂CN⁻ and CD₂CN⁻

Marissa L. Weichman; Jongjin B. Kim; Daniel M. Neumark

J. Chem. Phys. 140, 104305 (2014) https://doi.org/10.1063/1.4867501

Abstract

View articletitled, Rovibronic structure in slow photoelectron velocity-map imaging spectroscopy of CH2CN− and CD2CN−

Open the PDF for in another window

Electronic properties of linear carbon chains: Resolving the controversy

Amaal Al-Backri; Viktor Zólyomi; Colin J. Lambert

J. Chem. Phys. 140, 104306 (2014) https://doi.org/10.1063/1.4867635

Abstract

View articletitled, Electronic properties of linear carbon chains: Resolving the controversy

Supplementary Material

Open the PDF for in another window

Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

Chia-Chun Chou

J. Chem. Phys. 140, 104307 (2014) https://doi.org/10.1063/1.4867636

Abstract

View articletitled, Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

Open the PDF for in another window

Aromatic molecules as spintronic devices

J. H. Ojeda; P. A. Orellana; D. Laroze

J. Chem. Phys. 140, 104308 (2014) https://doi.org/10.1063/1.4867782

Abstract

View articletitled, Aromatic molecules as spintronic devices

Open the PDF for in another window

Far-infrared amplified spontaneous emission and collisional energy transfer between the |$E\;0_g^ +$| $E_{g}^{+}$ (³P₂) and |$D\;0_u^ +$| $D_{u}^{+}$ (³P₂) ion-pair states of I₂

Shoma Hoshino; Mitsunori Araki; Koichi Tsukiyama

J. Chem. Phys. 140, 104309 (2014) https://doi.org/10.1063/1.4867895

Abstract

View articletitled, Far-infrared amplified spontaneous emission and collisional energy transfer between the |$E\;0_g^ +$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>E</mi><mspace width="0.28em"></mspace><msubsup><mn></mn><mi>g</mi><mo>+</mo></msubsup></mrow></math> (3P2) and |$D\;0_u^ +$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mi>D</mi><mspace width="0.28em"></mspace><msubsup><mn></mn><mi>u</mi><mo>+</mo></msubsup></mrow></math> (3P2) ion-pair states of I2

Open the PDF for in another window

Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar–CS

Chisato Niida; Masakazu Nakajima; Yoshihiro Sumiyoshi; Yasuhiro Ohshima; Hiroshi Kohguchi; Yasuki Endo

J. Chem. Phys. 140, 104310 (2014) https://doi.org/10.1063/1.4867972

Abstract

View articletitled, Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar–CS

Open the PDF for in another window

Radiative cooling of |${\rm C}_7^-$| $C_{7}^{-}$

K. Najafian; M. S. Pettersson; B. Dynefors; H. Shiromaru; J. Matsumoto; H. Tanuma; T. Furukawa; T. Azuma; K. Hansen

J. Chem. Phys. 140, 104311 (2014) https://doi.org/10.1063/1.4867499

Abstract

View articletitled, Radiative cooling of |${\rm C}_7^-$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">C</mi><mn>7</mn><mo>−</mo></msubsup></math>

Open the PDF for in another window

Phase behavior of the 38-atom Lennard-Jones cluster

Ray M. Sehgal; Dimitrios Maroudas; David M. Ford

J. Chem. Phys. 140, 104312 (2014) https://doi.org/10.1063/1.4866810

Abstract

View articletitled, Phase behavior of the 38-atom Lennard-Jones cluster

Open the PDF for in another window

Oxidation of ligand-protected aluminum clusters: An ab initio molecular dynamics study

Sufian Alnemrat; Joseph P. Hooper

J. Chem. Phys. 140, 104313 (2014) https://doi.org/10.1063/1.4867467

Abstract

View articletitled, Oxidation of ligand-protected aluminum clusters: An ab initio molecular dynamics study

Open the PDF for in another window

Liquids, Glasses, and Crystals

Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

Jinyang Wang; Haimin Zhong; Huajie Feng; Wenda Qiu; Liuping Chen

J. Chem. Phys. 140, 104501 (2014) https://doi.org/10.1063/1.4867274

Abstract

View articletitled, Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

Supplementary Material

Open the PDF for in another window

Two-state thermodynamics of the ST2 model for supercooled water

Vincent Holten; Jeremy C. Palmer; Peter H. Poole; Pablo G. Debenedetti; Mikhail A. Anisimov

J. Chem. Phys. 140, 104502 (2014) https://doi.org/10.1063/1.4867287

Abstract

View articletitled, Two-state thermodynamics of the ST2 model for supercooled water

Open the PDF for in another window

Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper

Elisabeth Tondl; Malcolm Ramsay; Peter Harrowell; Asaph Widmer-Cooper

J. Chem. Phys. 140, 104503 (2014) https://doi.org/10.1063/1.4867388

Abstract

View articletitled, Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper

Supplementary Material

Open the PDF for in another window

How distributed charge reduces the melting points of model ionic salts

E. K. Lindenberg; G. N. Patey

J. Chem. Phys. 140, 104504 (2014) https://doi.org/10.1063/1.4867275

Abstract

View articletitled, How distributed charge reduces the melting points of model ionic salts

Supplementary Material

Open the PDF for in another window

Thermodynamic properties and diffusion of water + methane binary mixtures

I. Shvab; Richard J. Sadus

J. Chem. Phys. 140, 104505 (2014) https://doi.org/10.1063/1.4867282

Abstract

View articletitled, Thermodynamic properties and diffusion of water + methane binary mixtures

Open the PDF for in another window

Structural quantities of quasi-two-dimensional fluids

Simon Lang; Thomas Franosch; Rolf Schilling

J. Chem. Phys. 140, 104506 (2014) https://doi.org/10.1063/1.4867284

Abstract

View articletitled, Structural quantities of quasi-two-dimensional fluids

Open the PDF for in another window

Experimental tests of free-volume tracer diffusion in water and other solvents

Daniel R. Spiegel; Paulses C. Kollie; Scott J. Van Tilburg

J. Chem. Phys. 140, 104507 (2014) https://doi.org/10.1063/1.4867911

Abstract

View articletitled, Experimental tests of free-volume tracer diffusion in water and other solvents

Open the PDF for in another window

Calculation of anharmonic couplings and THz linewidths in crystalline PETN

Andrey Pereverzev; Thomas D. Sewell; Donald L. Thompson

J. Chem. Phys. 140, 104508 (2014) https://doi.org/10.1063/1.4866896

Abstract

View articletitled, Calculation of anharmonic couplings and THz linewidths in crystalline PETN

Open the PDF for in another window

A finite-temperature Monte Carlo algorithm for network forming materials

Richard L. C. Vink

J. Chem. Phys. 140, 104509 (2014) https://doi.org/10.1063/1.4867897

Abstract

View articletitled, A finite-temperature Monte Carlo algorithm for network forming materials

Open the PDF for in another window

Observation of the slow, Debye-like relaxation in hydrogen-bonded liquids by dynamic light scattering

Yangyang Wang; Philip J. Griffin; Adam Holt; Fei Fan; Alexei P. Sokolov

J. Chem. Phys. 140, 104510 (2014) https://doi.org/10.1063/1.4867913

Abstract

View articletitled, Observation of the slow, Debye-like relaxation in hydrogen-bonded liquids by dynamic light scattering

Open the PDF for in another window

Theoretical characterization of the “ridge” in the supercritical region in the fluid phase diagram of water

Masaru Matsugami; Norio Yoshida; Fumio Hirata

J. Chem. Phys. 140, 104511 (2014) https://doi.org/10.1063/1.4867974

Abstract

View articletitled, Theoretical characterization of the “ridge” in the supercritical region in the fluid phase diagram of water

Supplementary Material

Open the PDF for in another window

Polymorphism of triphenyl phosphite

J. Baran; N. A. Davydova; M. Drozd

J. Chem. Phys. 140, 104512 (2014) https://doi.org/10.1063/1.4867976

Abstract

View articletitled, Polymorphism of triphenyl phosphite

Open the PDF for in another window

Dependence of crystal nucleation on prior liquid overheating by differential fast scanning calorimeter

Bin Yang; John H. Perepezko; Jürn W. P. Schmelzer; Yulai Gao; Christoph Schick

J. Chem. Phys. 140, 104513 (2014) https://doi.org/10.1063/1.4868002

Abstract

View articletitled, Dependence of crystal nucleation on prior liquid overheating by differential fast scanning calorimeter

Open the PDF for in another window

Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity

Biswajit Guchhait; Suman Das; Snehasis Daschakraborty; Ranjit Biswas

J. Chem. Phys. 140, 104514 (2014) https://doi.org/10.1063/1.4866178

Abstract

View articletitled, Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity

Supplementary Material

Open the PDF for in another window

Surfaces, Interfaces, and Materials

Hydrogenation of O and OH on Pt(111): A comparison between the reaction rates of the first and the second hydrogen addition steps

L.-Å. Näslund

J. Chem. Phys. 140, 104701 (2014) https://doi.org/10.1063/1.4867535

Abstract

View articletitled, Hydrogenation of O and OH on Pt(111): A comparison between the reaction rates of the first and the second hydrogen addition steps

Open the PDF for in another window

Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

Ren-Hui Zheng; Wen-Mei Wei; Hao Liu; Yuan-Yuan Jing; Bo-Yang Wang; Qiang Shi

J. Chem. Phys. 140, 104702 (2014) https://doi.org/10.1063/1.4867575

Abstract

View articletitled, Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

Open the PDF for in another window

Surface tension of isotropic-nematic interfaces: Fundamental measure theory for hard spherocylinders

René Wittmann; Klaus Mecke

J. Chem. Phys. 140, 104703 (2014) https://doi.org/10.1063/1.4867277

Abstract

View articletitled, Surface tension of isotropic-nematic interfaces: Fundamental measure theory for hard spherocylinders

Open the PDF for in another window

Porous carbon nanotubes: Molecular absorption, transport, and separation

Irena Yzeiri; Niladri Patra; Petr Král

J. Chem. Phys. 140, 104704 (2014) https://doi.org/10.1063/1.4867542

Abstract

View articletitled, Porous carbon nanotubes: Molecular absorption, transport, and separation

Open the PDF for in another window

Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel

Arnaud Metsue; Abdelali Oudriss; Jamaa Bouhattate; Xavier Feaugas

J. Chem. Phys. 140, 104705 (2014) https://doi.org/10.1063/1.4867543

Abstract

View articletitled, Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel

Open the PDF for in another window

The effect of Coulomb interactions on thermoelectric properties of quantum dots

Natalya A. Zimbovskaya

J. Chem. Phys. 140, 104706 (2014) https://doi.org/10.1063/1.4867697

Abstract

View articletitled, The effect of Coulomb interactions on thermoelectric properties of quantum dots

Open the PDF for in another window

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO₂-benzene complex

Jonathon Witte; Jeffrey B. Neaton; Martin Head-Gordon

J. Chem. Phys. 140, 104707 (2014) https://doi.org/10.1063/1.4867698

Abstract

View articletitled, Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex

Supplementary Material

Open the PDF for in another window

Curvature dependence of the interfacial heat and mass transfer coefficients

K. S. Glavatskiy; D. Bedeaux

J. Chem. Phys. 140, 104708 (2014) https://doi.org/10.1063/1.4867285

Abstract

View articletitled, Curvature dependence of the interfacial heat and mass transfer coefficients

Open the PDF for in another window

Anisotropic surface phonon dispersion of the hydrogen-terminated Si(110)-(1×1) surface: One-dimensional phonons propagating along the glide planes

Stephane Yu Matsushita; Kazuki Matsui; Hiroki Kato; Taro Yamada; Shozo Suto

J. Chem. Phys. 140, 104709 (2014) https://doi.org/10.1063/1.4867997

Abstract

View articletitled, Anisotropic surface phonon dispersion of the hydrogen-terminated Si(110)-(1×1) surface: One-dimensional phonons propagating along the glide planes

Open the PDF for in another window

Polymers and Soft Matter

Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes

J. Yang; C. Calero; J. Martí

J. Chem. Phys. 140, 104901 (2014) https://doi.org/10.1063/1.4867385

Abstract

View articletitled, Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes

Open the PDF for in another window

Study on the polymer diffusion in a media with periodically distributed nano-sized fillers

Chao-Yang Li; Chang-Ji Qian; Qing-Hui Yang; Meng-Bo Luo

J. Chem. Phys. 140, 104902 (2014) https://doi.org/10.1063/1.4867784

Abstract

View articletitled, Study on the polymer diffusion in a media with periodically distributed nano-sized fillers

Open the PDF for in another window

Mesoscale modeling of shear-thinning polymer solutions

I. S. Santos de Oliveira; B. W. Fitzgerald; W. K. den Otter; W. J. Briels

J. Chem. Phys. 140, 104903 (2014) https://doi.org/10.1063/1.4867787

Abstract

View articletitled, Mesoscale modeling of shear-thinning polymer solutions

Open the PDF for in another window

A two-dimensional nematic phase of magnetic nanorods

Kostyantyn Slyusarenko; Doru Constantin; Patrick Davidson

J. Chem. Phys. 140, 104904 (2014) https://doi.org/10.1063/1.4867790

Abstract

View articletitled, A two-dimensional nematic phase of magnetic nanorods

Open the PDF for in another window

Micellar morphological transformations for a series of linear diblock model surfactants

Asfaw Gezae Daful; Allan D. Mackie

J. Chem. Phys. 140, 104905 (2014) https://doi.org/10.1063/1.4867894

Abstract

View articletitled, Micellar morphological transformations for a series of linear diblock model surfactants

Open the PDF for in another window

Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory

Magdalena Elzbieciak-Wodka; Mihail N. Popescu; F. Javier Montes Ruiz-Cabello; Gregor Trefalt; Plinio Maroni; Michal Borkovec

J. Chem. Phys. 140, 104906 (2014) https://doi.org/10.1063/1.4867541

Abstract

View articletitled, Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory

Open the PDF for in another window

The effect of boundary adaptivity on hexagonal ordering and bistability in circularly confined quasi hard discs

Ian Williams; Erdal C. Oğuz; Robert L. Jack; Paul Bartlett; Hartmut Löwen; C. Patrick Royall

J. Chem. Phys. 140, 104907 (2014) https://doi.org/10.1063/1.4867785

Abstract

View articletitled, The effect of boundary adaptivity on hexagonal ordering and bistability in circularly confined quasi hard discs

Open the PDF for in another window

Studies of nanocomposites of carbon nanotubes and a negative dielectric anisotropy liquid crystal

P. Kalakonda; R. Basu; I. R. Nemitz; C. Rosenblatt; G. S. Iannacchione

J. Chem. Phys. 140, 104908 (2014) https://doi.org/10.1063/1.4867791

Abstract

View articletitled, Studies of nanocomposites of carbon nanotubes and a negative dielectric anisotropy liquid crystal

Open the PDF for in another window

Evidence of entropically driven C₆₀ fullerene aggregation in aqueous solution

Dmitry P. Voronin; Anatoly S. Buchelnikov; Viktor V. Kostjukov; Sergii V. Khrapatiy; Dariusz Wyrzykowski; Jacek Piosik; Yuriy I. Prylutskyy; Uwe Ritter; Maxim P. Evstigneev

J. Chem. Phys. 140, 104909 (2014) https://doi.org/10.1063/1.4867902

Abstract

View articletitled, Evidence of entropically driven C60 fullerene aggregation in aqueous solution

Open the PDF for in another window

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Po Jen Hsu; S. K. Lai; Arnaldo Rapallo

J. Chem. Phys. 140, 104910 (2014) https://doi.org/10.1063/1.4867788

Abstract

View articletitled, Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Open the PDF for in another window

Molecular dynamics simulations of polyelectrolyte brushes under poor solvent conditions: Origins of bundle formation

Gui-Li He; Holger Merlitz; Jens-Uwe Sommer

J. Chem. Phys. 140, 104911 (2014) https://doi.org/10.1063/1.4867466

Abstract

View articletitled, Molecular dynamics simulations of polyelectrolyte brushes under poor solvent conditions: Origins of bundle formation

Open the PDF for in another window

Biological Molecules and Networks

A model study of sequential enzyme reactions and electrostatic channeling

Changsun Eun; Peter M. Kekenes-Huskey; Vincent T. Metzger; J. Andrew McCammon

J. Chem. Phys. 140, 105101 (2014) https://doi.org/10.1063/1.4867286

Abstract

View articletitled, A model study of sequential enzyme reactions and electrostatic channeling

Open the PDF for in another window

UV-tunable laser induced phototransformations of matrix isolated anethole

Justyna Krupa; Maria Wierzejewska; Cláudio M. Nunes; Rui Fausto

J. Chem. Phys. 140, 105102 (2014) https://doi.org/10.1063/1.4867896

Abstract

View articletitled, UV-tunable laser induced phototransformations of matrix isolated anethole

Supplementary Material

Open the PDF for in another window

Folding and self-assembly of a small heterotetramer

Fatih Yaşar; Adam K. Sieradzan; Ulrich H. E. Hansmann

J. Chem. Phys. 140, 105103 (2014) https://doi.org/10.1063/1.4868140

Abstract

View articletitled, Folding and self-assembly of a small heterotetramer

Supplementary Material

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

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only