Skip Nav Destination

Issues

Select Decade

Select Year

Issue

PERSPECTIVES

Perspective: Theory and simulation of hybrid halide perovskites

Lucy D. Whalley; Jarvist M. Frost; Young-Kwang Jung; Aron Walsh

J. Chem. Phys. 146, 220901 (2017) https://doi.org/10.1063/1.4984964

Abstract

View articletitled, Perspective: Theory and simulation of hybrid halide perovskites

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis

Benjamin Helmich-Paris; Stefan Knecht

J. Chem. Phys. 146, 224101 (2017) https://doi.org/10.1063/1.4984591

Abstract

View articletitled, Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis

Supplementary Material

Open the PDF for in another window

Continuum balances from extended Hamiltonian dynamics

Giulio G. Giusteri; Paolo Podio-Guidugli; Eliot Fried

J. Chem. Phys. 146, 224102 (2017) https://doi.org/10.1063/1.4984823

Abstract

View articletitled, Continuum balances from extended Hamiltonian dynamics

Open the PDF for in another window

Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method

Kaushik D. Nanda; Anna I. Krylov

J. Chem. Phys. 146, 224103 (2017) https://doi.org/10.1063/1.4984822

Abstract

View articletitled, Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method

Supplementary Material

Open the PDF for in another window

CHORUS

Strong correlation in incremental full configuration interaction

Paul M. Zimmerman

J. Chem. Phys. 146, 224104 (2017) https://doi.org/10.1063/1.4985566

Abstract

View articletitled, Strong correlation in incremental full configuration interaction

Supplementary Material

Open the PDF for in another window

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Yi Yao; Yosuke Kanai

J. Chem. Phys. 146, 224105 (2017) https://doi.org/10.1063/1.4984939

Abstract

View articletitled, Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Open the PDF for in another window

CHORUS

The entropy of a complex molecule

Gérôme Faure; Rafael Delgado-Buscalioni; Pep Español

J. Chem. Phys. 146, 224106 (2017) https://doi.org/10.1063/1.4984965

Abstract

View articletitled, The entropy of a complex molecule

Open the PDF for in another window

Three sources of errors in the Ehrenfest treatment of inelastic scattering and possible ways of resolving them

Alexander Semenov; Dmitri Babikov

J. Chem. Phys. 146, 224107 (2017) https://doi.org/10.1063/1.4985074

Abstract

View articletitled, Three sources of errors in the Ehrenfest treatment of inelastic scattering and possible ways of resolving them

Supplementary Material

Open the PDF for in another window

CHORUS

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

Emmanuel Giner; Celestino Angeli; Yann Garniron; Anthony Scemama; Jean-Paul Malrieu

J. Chem. Phys. 146, 224108 (2017) https://doi.org/10.1063/1.4984616

Abstract

View articletitled, A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

Supplementary Material

Open the PDF for in another window

Towards the Irving-Kirkwood limit of the mechanical stress tensor

E. R. Smith; D. M. Heyes; D. Dini

J. Chem. Phys. 146, 224109 (2017) https://doi.org/10.1063/1.4984834

Abstract

View articletitled, Towards the Irving-Kirkwood limit of the mechanical stress tensor

Open the PDF for in another window

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

In Special Collection: JCP Editors' Choice 2017

Adrian F. Morrison; John M. Herbert

J. Chem. Phys. 146, 224110 (2017) https://doi.org/10.1063/1.4985607

Abstract

View articletitled, Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Open the PDF for in another window

CHORUS

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Eitam Arnon; Eran Rabani; Daniel Neuhauser; Roi Baer

J. Chem. Phys. 146, 224111 (2017) https://doi.org/10.1063/1.4984931

Abstract

View articletitled, Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Open the PDF for in another window

CHORUS

Advanced Experimental Techniques

Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

Charles W. Heaps; George C. Schatz

J. Chem. Phys. 146, 224201 (2017) https://doi.org/10.1063/1.4984120

Abstract

View articletitled, Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

Supplementary Material

Open the PDF for in another window

Pure-rotational H₂ thermometry by ultrabroadband coherent anti-Stokes Raman spectroscopy

Trevor L. Courtney; Alexis Bohlin; Brian D. Patterson; Christopher J. Kliewer

J. Chem. Phys. 146, 224202 (2017) https://doi.org/10.1063/1.4984083

Abstract

View articletitled, Pure-rotational H2 thermometry by ultrabroadband coherent anti-Stokes Raman spectroscopy

Open the PDF for in another window

CHORUS

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

Sven Karsten; Sergey I. Bokarev; Saadullah G. Aziz; Sergei D. Ivanov; Oliver Kühn

J. Chem. Phys. 146, 224203 (2017) https://doi.org/10.1063/1.4984930

Abstract

View articletitled, A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

Supplementary Material

Open the PDF for in another window

Low-energy photoelectron transmission through aerosol overlayers

Stavros Amanatidis; Bruce L. Yoder; Ruth Signorell

J. Chem. Phys. 146, 224204 (2017) https://doi.org/10.1063/1.4983995

Abstract

View articletitled, Low-energy photoelectron transmission through aerosol overlayers

Open the PDF for in another window

Atoms, Molecules, and Clusters

Ionic versus metallic bonding in Al_nNa_m and Al_nMg_m (m $\leq$ 3, n + m $\leq$ 15) clusters

Cameron J. Grover; Arthur C. Reber; Shiv N. Khanna

J. Chem. Phys. 146, 224301 (2017) https://doi.org/10.1063/1.4985093

Abstract

View articletitled, Ionic versus metallic bonding in AlnNam and AlnMgm (m <math xmlns="http://www.w3.org/1998/Math/MathML"><mo mathvariant="bold" xmlns="">≤</mo></math> 3, n + m <math xmlns="http://www.w3.org/1998/Math/MathML"><mo mathvariant="bold" xmlns="">≤</mo></math> 15) clusters

Supplementary Material

Open the PDF for in another window

CHORUS

QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole

Xiang-Yang Liu; Ye-Guang Fang; Bin-Bin Xie; Wei-Hai Fang; Ganglong Cui

J. Chem. Phys. 146, 224302 (2017) https://doi.org/10.1063/1.4984589

Abstract

View articletitled, QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole

Supplementary Material

Open the PDF for in another window

Symmetry breaking and spectral considerations of the surprisingly floppy c-C₃H radical and the related dipole-bound excited state of c-C₃H⁻

Matthew K. Bassett; Ryan C. Fortenberry

J. Chem. Phys. 146, 224303 (2017) https://doi.org/10.1063/1.4985095

Abstract

View articletitled, Symmetry breaking and spectral considerations of the surprisingly floppy c-C3H radical and the related dipole-bound excited state of c-C3H−

Supplementary Material

Open the PDF for in another window

Manipulation of Pauli spin blockade in double quantum dot systems

WenJie Hou; YuanDong Wang; JianHua Wei; YiJing Yan

J. Chem. Phys. 146, 224304 (2017) https://doi.org/10.1063/1.4985146

Abstract

View articletitled, Manipulation of Pauli spin blockade in double quantum dot systems

Open the PDF for in another window

Ortho-para interconversion in cation-water complexes: The case of V⁺(H₂O) and Nb⁺(H₂O) clusters

T. B. Ward; E. Miliordos; P. D. Carnegie; S. S. Xantheas; M. A. Duncan

J. Chem. Phys. 146, 224305 (2017) https://doi.org/10.1063/1.4984826

Abstract

View articletitled, Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters

Supplementary Material

Open the PDF for in another window

CHORUS

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 2²A(3s) Rydberg state: A four-dimensional quantum study

Changjian Xie; Christopher Malbon; David R. Yarkony; Hua Guo

J. Chem. Phys. 146, 224306 (2017) https://doi.org/10.1063/1.4985147

Abstract

View articletitled, Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study

Open the PDF for in another window

CHORUS

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C₂H₃

Hua-Gen Yu; Hongwei Song; Minghui Yang

J. Chem. Phys. 146, 224307 (2017) https://doi.org/10.1063/1.4985183

Abstract

View articletitled, A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3

Open the PDF for in another window

CHORUS

Theoretical investigation of rotationally inelastic collisions of CH(⁠ $X^{2} Π$ ⁠) with hydrogen atoms

Paul J. Dagdigian

J. Chem. Phys. 146, 224308 (2017) https://doi.org/10.1063/1.4984940

Abstract

View articletitled, Theoretical investigation of rotationally inelastic collisions of CH(⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msup><mi mathvariant="normal" xmlns="">Π</mi></math>⁠) with hydrogen atoms

Supplementary Material

Open the PDF for in another window

CHORUS

Low-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and Köppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations

Marissa L. Weichman; Lan Cheng; Jongjin B. Kim; John F. Stanton; Daniel M. Neumark

J. Chem. Phys. 146, 224309 (2017) https://doi.org/10.1063/1.4984963

Abstract

View articletitled, Low-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and Köppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations

Open the PDF for in another window

CHORUS

Interaction of rigid C₃N⁻ with He: Potential energy surface, bound states, and rotational spectrum

Miguel Lara-Moreno; Thierry Stoecklin; Philippe Halvick

J. Chem. Phys. 146, 224310 (2017) https://doi.org/10.1063/1.4985148

Abstract

View articletitled, Interaction of rigid C3N− with He: Potential energy surface, bound states, and rotational spectrum

Supplementary Material

Open the PDF for in another window

A detailed-balance model for thermionic emission from polyanions: The case of fullerene dianions

Bruno Concina; Franck Lépine; Christian Bordas

J. Chem. Phys. 146, 224311 (2017) https://doi.org/10.1063/1.4985609

Abstract

View articletitled, A detailed-balance model for thermionic emission from polyanions: The case of fullerene dianions

Open the PDF for in another window

Liquids, Glasses, and Crystals

Solid-like features in dense vapors near the fluid critical point

George Ruppeiner; Nathan Dyjack; Abigail McAloon; Jerry Stoops

J. Chem. Phys. 146, 224501 (2017) https://doi.org/10.1063/1.4984915

Abstract

View articletitled, Solid-like features in dense vapors near the fluid critical point

Supplementary Material

Open the PDF for in another window

Size effect on dynamics and glass transition in metallic liquids and glasses

Y. Z. Li; Y. T. Sun; Z. Lu; M. Z. Li; H. Y. Bai; W. H. Wang

J. Chem. Phys. 146, 224502 (2017) https://doi.org/10.1063/1.4984977

Abstract

View articletitled, Size effect on dynamics and glass transition in metallic liquids and glasses

Open the PDF for in another window

FCC-HCP coexistence in dense thermo-responsive microgel crystals

D. Karthickeyan; R. G. Joshi; B. V. R. Tata

J. Chem. Phys. 146, 224503 (2017) https://doi.org/10.1063/1.4984978

Abstract

View articletitled, FCC-HCP coexistence in dense thermo-responsive microgel crystals

Open the PDF for in another window

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Yosslen Aray; Ricardo Paredes; Luis Javier Álvarez; Alejandro Martiz

J. Chem. Phys. 146, 224504 (2017) https://doi.org/10.1063/1.4985253

Abstract

View articletitled, On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Supplementary Material

Open the PDF for in another window

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Idney Brandão; Leandro R. Franco; Tertius L. Fonseca; Marcos A. Castro; Herbert C. Georg

J. Chem. Phys. 146, 224505 (2017) https://doi.org/10.1063/1.4985672

Abstract

View articletitled, Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Open the PDF for in another window

Molecular origin of aging of pure Se glass: Growth of inter-chain structural correlations, network compaction, and partial ordering

S. Dash; P. Chen; P. Boolchand

J. Chem. Phys. 146, 224506 (2017) https://doi.org/10.1063/1.4983480

Abstract

View articletitled, Molecular origin of aging of pure Se glass: Growth of inter-chain structural correlations, network compaction, and partial ordering

Open the PDF for in another window

Surfaces, Interfaces, and Materials

Hard-hard coupling assisted anomalous magnetoresistance effect in amine-ended single-molecule magnetic junction

Y.-H. Tang; C.-J. Lin; K.-R. Chiang

J. Chem. Phys. 146, 224701 (2017) https://doi.org/10.1063/1.4984821

Abstract

View articletitled, Hard-hard coupling assisted anomalous magnetoresistance effect in amine-ended single-molecule magnetic junction

Open the PDF for in another window

Revealing the role of thiocyanate anion in layered hybrid halide perovskite (CH₃NH₃)₂Pb(SCN)₂I₂

Gang Tang; Chao Yang; Alessandro Stroppa; Daining Fang; Jiawang Hong

J. Chem. Phys. 146, 224702 (2017) https://doi.org/10.1063/1.4984615

Abstract

View articletitled, Revealing the role of thiocyanate anion in layered hybrid halide perovskite (CH3NH3)2Pb(SCN)2I2

Supplementary Material

Open the PDF for in another window

Origin of OER catalytic activity difference of oxygen-deficient perovskites A₂Mn₂O₅ (A = Ca, Sr): A theoretical study

Xiaolong Yao; Jieyu Liu; Weihua Wang; Feng Lu; Weichao Wang

J. Chem. Phys. 146, 224703 (2017) https://doi.org/10.1063/1.4985157

Abstract

View articletitled, Origin of OER catalytic activity difference of oxygen-deficient perovskites A2Mn2O5 (A = Ca, Sr): A theoretical study

Open the PDF for in another window

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

Antoni Macià Escatllar; Piero Ugliengo; Stefan T. Bromley

J. Chem. Phys. 146, 224704 (2017) https://doi.org/10.1063/1.4985083

Abstract

View articletitled, Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

Supplementary Material

Open the PDF for in another window

Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

Christopher Sutton; Naga Rajesh Tummala; Travis Kemper; Saadullah G. Aziz; John Sears; Veaceslav Coropceanu; Jean-Luc Brédas

J. Chem. Phys. 146, 224705 (2017) https://doi.org/10.1063/1.4984783

Abstract

View articletitled, Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

Supplementary Material

Open the PDF for in another window

CHORUS

Controlling relative polymorph stability in soft porous crystals with a barostat

Nathan A. Mahynski; Vincent K. Shen

J. Chem. Phys. 146, 224706 (2017) https://doi.org/10.1063/1.4983616

Abstract

View articletitled, Controlling relative polymorph stability in soft porous crystals with a barostat

Open the PDF for in another window

CHORUS

Tunability of the CO adsorption energy on a Ni/Cu surface: Site change and coverage effects

Erik Vesselli; Michele Rizzi; Sara Furlan; Xiangmei Duan; Enrico Monachino; Carlo Dri; Angelo Peronio; Cristina Africh; Paolo Lacovig; Alfonso Baldereschi; Giovanni Comelli; Maria Peressi

J. Chem. Phys. 146, 224707 (2017) https://doi.org/10.1063/1.4985657

Abstract

View articletitled, Tunability of the CO adsorption energy on a Ni/Cu surface: Site change and coverage effects

Supplementary Material

Open the PDF for in another window

Polymers and Soft Matter

Segmental dynamics of polyethylene-alt-propylene studied by NMR spin echo techniques

A. Lozovoi; C. Mattea; M. Hofmann; K. Saalwaechter; N. Fatkullin; S. Stapf

J. Chem. Phys. 146, 224901 (2017) https://doi.org/10.1063/1.4984265

Abstract

View articletitled, Segmental dynamics of polyethylene-alt-propylene studied by NMR spin echo techniques

Open the PDF for in another window

Theory of polyelectrolyte complexation—Complex coacervates are self-coacervates

Kris T. Delaney; Glenn H. Fredrickson

J. Chem. Phys. 146, 224902 (2017) https://doi.org/10.1063/1.4985568

Abstract

View articletitled, Theory of polyelectrolyte complexation—Complex coacervates are self-coacervates

Supplementary Material

Open the PDF for in another window

Biological Molecules and Networks

Adenosine triphosphate diffusion through poly(ethylene glycol) diacrylate hydrogels can be tuned by cross-link density as measured by PFG-NMR

Günter Majer; Alexander Southan

J. Chem. Phys. 146, 225101 (2017) https://doi.org/10.1063/1.4984979

Abstract

View articletitled, Adenosine triphosphate diffusion through poly(ethylene glycol) diacrylate hydrogels can be tuned by cross-link density as measured by PFG-NMR

Open the PDF for in another window

Structural entanglements in protein complexes

Yani Zhao; Mateusz Chwastyk; Marek Cieplak

J. Chem. Phys. 146, 225102 (2017) https://doi.org/10.1063/1.4985221

Abstract

View articletitled, Structural entanglements in protein complexes

Supplementary Material

Open the PDF for in another window

Interaction-component analysis of the effects of urea and its alkylated derivatives on the structure of T4-lysozyme

Yu Yamamori; Nobuyuki Matubayasi

J. Chem. Phys. 146, 225103 (2017) https://doi.org/10.1063/1.4985222

Abstract

View articletitled, Interaction-component analysis of the effects of urea and its alkylated derivatives on the structure of T4-lysozyme

Open the PDF for in another window

Water structure around hydrophobic amino acid side chain analogs using different water models

Timir Hajari; Sanjoy Bandyopadhyay

J. Chem. Phys. 146, 225104 (2017) https://doi.org/10.1063/1.4985671

Abstract

View articletitled, Water structure around hydrophobic amino acid side chain analogs using different water models

Supplementary Material

Open the PDF for in another window

LETTERS TO THE EDITOR

Notes

Note: Smooth torsional potentials for degenerate dihedral angles

Michael P. Howard; Antonia Statt; Athanassios Z. Panagiotopoulos

J. Chem. Phys. 146, 226101 (2017) https://doi.org/10.1063/1.4985251

Abstract

View articletitled, Note: Smooth torsional potentials for degenerate dihedral angles

Supplementary Material

Open the PDF for in another window

CHORUS

Note: On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H₂O–para-H₂ complex

Yohann Scribano; Alexandre Faure

J. Chem. Phys. 146, 226102 (2017) https://doi.org/10.1063/1.4986074

Extract

View articletitled, Note: On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H2O–para-H2 complex

Open the PDF for in another window

Comments

Comment on “Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids” [J. Chem. Phys. 146, 104501 (2017)]

Andrea Alessandrini; Marco Pieruccini; Elpidio Tombari

J. Chem. Phys. 146, 227101 (2017) https://doi.org/10.1063/1.4985198

Extract

View articletitled, Comment on “Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids” [J. Chem. Phys. 146, 104501 (2017)]

Open the PDF for in another window

Errata

Publisher’s Note: “The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations” [J. Chem. Phys. 146, 204303 (2017)]

Anael Ben-Asher; Nimrod Moiseyev

J. Chem. Phys. 146, 229901 (2017) https://doi.org/10.1063/1.4986488

Extract

View articletitled, Publisher’s Note: “The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations” [J. Chem. Phys. 146, 204303 (2017)]

Open the PDF for in another window

Issues

PERSPECTIVES

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

Comments

Errata

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only