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PERSPECTIVES

Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy

G. Barratt Park; Robert W. Field

J. Chem. Phys. 144, 200901 (2016) https://doi.org/10.1063/1.4952762

Abstract

View articletitled, Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy

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CHORUS

COMMUNICATIONS

Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H₂O@C₆₀

Peter M. Felker; Zlatko Bačić

J. Chem. Phys. 144, 201101 (2016) https://doi.org/10.1063/1.4953180

Abstract

View articletitled, Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

Diffusive flux in a model of stochastically gated oxygen transport in insect respiration

Alexander M. Berezhkovskii; Stanislav Y. Shvartsman

J. Chem. Phys. 144, 204101 (2016) https://doi.org/10.1063/1.4950769

Abstract

View articletitled, Diffusive flux in a model of stochastically gated oxygen transport in insect respiration

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The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

Troels Hels Rasmussen; Yang Min Wang; Thomas Kjærgaard; Kasper Kristensen

J. Chem. Phys. 144, 204102 (2016) https://doi.org/10.1063/1.4950846

Abstract

View articletitled, The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

Supplementary Material

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Stefan Prager; Alexander Zech; Francesco Aquilante; Andreas Dreuw; Tomasz A. Wesolowski

J. Chem. Phys. 144, 204103 (2016) https://doi.org/10.1063/1.4948741

Abstract

View articletitled, First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

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Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions

Gerhard Jung; Friederike Schmid

J. Chem. Phys. 144, 204104 (2016) https://doi.org/10.1063/1.4950760

Abstract

View articletitled, Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions

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Sequential double excitations from linear-response time-dependent density functional theory

Martín A. Mosquera; Lin X. Chen; Mark A. Ratner; George C. Schatz

J. Chem. Phys. 144, 204105 (2016) https://doi.org/10.1063/1.4950876

Abstract

View articletitled, Sequential double excitations from linear-response time-dependent density functional theory

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CHORUS

A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment

Ke-Wei Sun; Yuta Fujihashi; Akihito Ishizaki; Yang Zhao

J. Chem. Phys. 144, 204106 (2016) https://doi.org/10.1063/1.4950888

Abstract

View articletitled, A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment

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Modified Newton-Raphson GRAPE methods for optimal control of spin systems

D. L. Goodwin; Ilya Kuprov

J. Chem. Phys. 144, 204107 (2016) https://doi.org/10.1063/1.4949534

Abstract

View articletitled, Modified Newton-Raphson GRAPE methods for optimal control of spin systems

Supplementary Material

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Molecular electric moments calculated by using natural orbital functional theory

Ion Mitxelena; Mario Piris

J. Chem. Phys. 144, 204108 (2016) https://doi.org/10.1063/1.4951685

Abstract

View articletitled, Molecular electric moments calculated by using natural orbital functional theory

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Analytical correlation functions for motion through diffusivity landscapes

Felix Roosen-Runge; Dominique J. Bicout; Jean-Louis Barrat

J. Chem. Phys. 144, 204109 (2016) https://doi.org/10.1063/1.4950889

Abstract

View articletitled, Analytical correlation functions for motion through diffusivity landscapes

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Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

Frank E. Harris

J. Chem. Phys. 144, 204110 (2016) https://doi.org/10.1063/1.4950957

Abstract

View articletitled, Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

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An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

Kevin P. Hannon; Chenyang Li; Francesco A. Evangelista

J. Chem. Phys. 144, 204111 (2016) https://doi.org/10.1063/1.4951684

Abstract

View articletitled, An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

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Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Yang Min Wang; Christof Hättig; Simen Reine; Edward Valeev; Thomas Kjærgaard; Kasper Kristensen

J. Chem. Phys. 144, 204112 (2016) https://doi.org/10.1063/1.4951696

Abstract

View articletitled, Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Supplementary Material

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CHORUS

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

Michael Roemelt; Sheng Guo; Garnet K.-L. Chan

J. Chem. Phys. 144, 204113 (2016) https://doi.org/10.1063/1.4950757

Abstract

View articletitled, A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

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CHORUS

On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies

O. V. Gritsenko; Ł. M. Mentel; E. J. Baerends

J. Chem. Phys. 144, 204114 (2016) https://doi.org/10.1063/1.4950877

Abstract

View articletitled, On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies

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Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components

Jan Makarewicz; Leonid Shirkov

J. Chem. Phys. 144, 204115 (2016) https://doi.org/10.1063/1.4950955

Abstract

View articletitled, Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components

Supplementary Material

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Intermediate vibrational coordinate localization with harmonic coupling constraints

Magnus W. D. Hanson-Heine

J. Chem. Phys. 144, 204116 (2016) https://doi.org/10.1063/1.4951011

Abstract

View articletitled, Intermediate vibrational coordinate localization with harmonic coupling constraints

Supplementary Material

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Natural ionization orbitals for interpreting electron detachment processes

Lee M. Thompson; Hassan Harb; Hrant P. Hratchian

J. Chem. Phys. 144, 204117 (2016) https://doi.org/10.1063/1.4951738

Abstract

View articletitled, Natural ionization orbitals for interpreting electron detachment processes

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CHORUS

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

Cleuton de Souza Silva; Douglas Henrique Pereira; Rogério Custodio

J. Chem. Phys. 144, 204118 (2016) https://doi.org/10.1063/1.4952427

Abstract

View articletitled, G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

Supplementary Material

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S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

Uwe Manthe; Roman Ellerbrock

J. Chem. Phys. 144, 204119 (2016) https://doi.org/10.1063/1.4952478

Abstract

View articletitled, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

Fabien Tran; Julia Stelzl; Peter Blaha

J. Chem. Phys. 144, 204120 (2016) https://doi.org/10.1063/1.4948636

Abstract

View articletitled, Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

Supplementary Material

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Analytic ab initio-based molecular interaction potential for the BrO⋅H₂O complex

Ross D. Hoehn; Sachin D. Yeole; Sabre Kais; Joseph S. Francisco

J. Chem. Phys. 144, 204121 (2016) https://doi.org/10.1063/1.4950956

Abstract

View articletitled, Analytic ab initio-based molecular interaction potential for the BrO⋅H2O complex

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CHORUS

Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

Paolo E. Trevisanutto; Giovanni Vignale

J. Chem. Phys. 144, 204122 (2016) https://doi.org/10.1063/1.4951686

Abstract

View articletitled, Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

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Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

Romain Garnier; Marc Odunlami; Vincent Le Bris; Didier Bégué; Isabelle Baraille; Olivier Coulaud

J. Chem. Phys. 144, 204123 (2016) https://doi.org/10.1063/1.4952414

Abstract

View articletitled, Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

Supplementary Material

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Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures

Nicholas J. H. Dunn; W. G. Noid

J. Chem. Phys. 144, 204124 (2016) https://doi.org/10.1063/1.4952422

Abstract

View articletitled, Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures

Supplementary Material

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Accuracy and computational efficiency of real-time subspace propagation schemes for the time-dependent density functional theory

Arthur Russakoff; Yonghui Li; Shenglai He; Kalman Varga

J. Chem. Phys. 144, 204125 (2016) https://doi.org/10.1063/1.4952646

Abstract

View articletitled, Accuracy and computational efficiency of real-time subspace propagation schemes for the time-dependent density functional theory

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CHORUS

Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network

Jun-Ho Choi; Minhaeng Cho

J. Chem. Phys. 144, 204126 (2016) https://doi.org/10.1063/1.4952648

Abstract

View articletitled, Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network

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Advanced Experimental Techniques

T₂-Filtered T₂ − T₂ Exchange NMR

Marcel Nogueira d’Eurydice; Elton Tadeu Montrazi; Carlos Alberto Fortulan; Tito José Bonagamba

J. Chem. Phys. 144, 204201 (2016) https://doi.org/10.1063/1.4951712

Abstract

View articletitled, T2-Filtered T2 − T2 Exchange NMR

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Atoms, Molecules, and Clusters

Lieb-Liniger-like model of quantum solvation in CO-⁴He_N clusters

D. Farrelly; M. Iñarrea; V. Lanchares; J. P. Salas

J. Chem. Phys. 144, 204301 (2016) https://doi.org/10.1063/1.4949537

Abstract

View articletitled, Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

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CHORUS

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

Zhiqiang Zhao; Jun Chen; Zhaojun Zhang; Dong H. Zhang; David Lauvergnat; Fabien Gatti

J. Chem. Phys. 144, 204302 (2016) https://doi.org/10.1063/1.4950028

Abstract

View articletitled, Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

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Ab initio studies of the Rg–NO⁺(X¹Σ⁺) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)

Cahit Orek; Jacek Kłos; François Lique; Niyazi Bulut

J. Chem. Phys. 144, 204303 (2016) https://doi.org/10.1063/1.4950813

Abstract

View articletitled, Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)

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CHORUS

Calculated rotation-bending energy levels of CH $_{5}^{+}$ and a comparison with experiment

Xiao-Gang Wang; Tucker Carrington, Jr.

J. Chem. Phys. 144, 204304 (2016) https://doi.org/10.1063/1.4948549

Abstract

View articletitled, Calculated rotation-bending energy levels of CH<math xmlns="http://www.w3.org/1998/Math/MathML"> <msubsup xmlns=""> <mrow></mrow> <mrow> <mn>5</mn> </mrow> <mrow> <mo>+</mo> </mrow> </msubsup> </math> and a comparison with experiment

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Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene

Michael H. Palmer; Trevor Ridley; Søren Vrønning Hoffmann; Nykola C. Jones; Marcello Coreno; Monica de Simone; Cesare Grazioli; Teng Zhang; Malgorzata Biczysko; Alberto Baiardi; Kirk A. Peterson

J. Chem. Phys. 144, 204305 (2016) https://doi.org/10.1063/1.4949548

Abstract

View articletitled, Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene

Supplementary Material

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Ab initio study of reactive collisions between Rb(²S) or Rb(²P) and OH⁻(¹Σ⁺)

Milaim Kas; Jérôme Loreau; Jacques Liévin; Nathalie Vaeck

J. Chem. Phys. 144, 204306 (2016) https://doi.org/10.1063/1.4950784

Abstract

View articletitled, Ab initio study of reactive collisions between Rb(2S) or Rb(2P) and OH−(1Σ+)

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Synchrotron-based valence shell photoionization of CH radical

B. Gans; F. Holzmeier; J. Krüger; C. Falvo; A. Röder; A. Lopes; G. A. Garcia; C. Fittschen; J.-C. Loison; C. Alcaraz

J. Chem. Phys. 144, 204307 (2016) https://doi.org/10.1063/1.4950880

Abstract

View articletitled, Synchrotron-based valence shell photoionization of CH radical

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Polarization response of clathrate hydrates capsulated with guest molecules

Qun Zeng; Jinshan Li; Hui Huang; Xinqin Wang; Mingli Yang

J. Chem. Phys. 144, 204308 (2016) https://doi.org/10.1063/1.4952417

Abstract

View articletitled, Polarization response of clathrate hydrates capsulated with guest molecules

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Mutual neutralization of He⁺ with the anions Cl⁻, Br⁻, I⁻, and SF₆⁻

Justin P. Wiens; Nicholas S. Shuman; Thomas M. Miller; Albert A. Viggiano

J. Chem. Phys. 144, 204309 (2016) https://doi.org/10.1063/1.4948637

Abstract

View articletitled, Mutual neutralization of He+ with the anions Cl−, Br−, I−, and SF6−

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Satellite bands of the RbCs molecule in the range of highly excited states

Mario Rakić; Robert Beuc; Nadia Bouloufa-Maafa; Olivier Dulieu; Romain Vexiau; Goran Pichler; Hrvoje Skenderović

J. Chem. Phys. 144, 204310 (2016) https://doi.org/10.1063/1.4952758

Abstract

View articletitled, Satellite bands of the RbCs molecule in the range of highly excited states

Supplementary Material

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Liquids, Glasses, and Crystals

Kinetic theory of diffusion-limited nucleation

T. Philippe; M. Bonvalet; D. Blavette

J. Chem. Phys. 144, 204501 (2016) https://doi.org/10.1063/1.4950878

Abstract

View articletitled, Kinetic theory of diffusion-limited nucleation

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A new structural relaxation pathway of low-density amorphous ice

Jacob J. Shephard; Stefan Klotz; Martin Vickers; Christoph G. Salzmann

J. Chem. Phys. 144, 204502 (2016) https://doi.org/10.1063/1.4951013

Abstract

View articletitled, A new structural relaxation pathway of low-density amorphous ice

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Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

Michael A. Salim; Soohaeng Yoo Willow; So Hirata

J. Chem. Phys. 144, 204503 (2016) https://doi.org/10.1063/1.4951687

Abstract

View articletitled, Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

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CHORUS

A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids

Juan C. Araque; Ryan P. Daly; Claudio J. Margulis

J. Chem. Phys. 144, 204504 (2016) https://doi.org/10.1063/1.4951012

Abstract

View articletitled, A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids

Supplementary Material

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CHORUS

Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex

Francesco Sessa; Riccardo Spezia; Paola D’Angelo

J. Chem. Phys. 144, 204505 (2016) https://doi.org/10.1063/1.4951714

Abstract

View articletitled, Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex

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Molecular mobility in glassy dispersions

Mehak Mehta; Gregory B. McKenna; Raj Suryanarayanan

J. Chem. Phys. 144, 204506 (2016) https://doi.org/10.1063/1.4950768

Abstract

View articletitled, Molecular mobility in glassy dispersions

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A fast dynamic mode in rare earth based glasses

L. Z. Zhao; R. J. Xue; Z. G. Zhu; K. L. Ngai; W. H. Wang; H. Y. Bai

J. Chem. Phys. 144, 204507 (2016) https://doi.org/10.1063/1.4952421

Abstract

View articletitled, A fast dynamic mode in rare earth based glasses

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Influence of the exchange and correlation functional on the structure of amorphous InSb and In₃SbTe₂ compounds

Silvia Gabardi; Sebastiano Caravati; Jan H. Los; Thomas D. Kühne; Marco Bernasconi

J. Chem. Phys. 144, 204508 (2016) https://doi.org/10.1063/1.4950817

Abstract

View articletitled, Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

Supplementary Material

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Glassy dynamics of model colloidal polymers: The effect of “monomer” size

Jian Li; Bo-kai Zhang; Hui-shu Li; Kang Chen; Wen-de Tian; Pei-qing Tong

J. Chem. Phys. 144, 204509 (2016) https://doi.org/10.1063/1.4952605

Abstract

View articletitled, Glassy dynamics of model colloidal polymers: The effect of “monomer” size

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Surfaces, Interfaces, and Materials

Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation

Minh D. Vo; Benjamin Shiau; Jeffrey H. Harwell; Dimitrios V. Papavassiliou

J. Chem. Phys. 144, 204701 (2016) https://doi.org/10.1063/1.4949364

Abstract

View articletitled, Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation

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Target search kinetics of self-propelled particles in a confining domain

Jiajun Wang; Yuhao Chen; Wancheng Yu; Kaifu Luo

J. Chem. Phys. 144, 204702 (2016) https://doi.org/10.1063/1.4952423

Abstract

View articletitled, Target search kinetics of self-propelled particles in a confining domain

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Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

Jianjun Mao; Shasha Li; Yanxing Zhang; Xingli Chu; Zongxian Yang

J. Chem. Phys. 144, 204703 (2016) https://doi.org/10.1063/1.4952416

Abstract

View articletitled, Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

Supplementary Material

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Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet

J. Li; H. Wang; J. Hu; R. Q. Wu

J. Chem. Phys. 144, 204704 (2016) https://doi.org/10.1063/1.4950952

Abstract

View articletitled, Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet

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CHORUS

Surface tension of ab initio liquid water at the water-air interface

Yuki Nagata; Tatsuhiko Ohto; Mischa Bonn; Thomas D. Kühne

J. Chem. Phys. 144, 204705 (2016) https://doi.org/10.1063/1.4951710

Abstract

View articletitled, Surface tension of ab initio liquid water at the water-air interface

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Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

Phil Rosenow; Ralf Tonner

J. Chem. Phys. 144, 204706 (2016) https://doi.org/10.1063/1.4952603

Abstract

View articletitled, Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

Supplementary Material

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Polymers and Soft Matter

Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers

Dominic A. Lenz; Bianca M. Mladek; Christos N. Likos; Ronald Blaak

J. Chem. Phys. 144, 204901 (2016) https://doi.org/10.1063/1.4950953

Abstract

View articletitled, Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers

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The efficiency of self-phoretic propulsion mechanisms with surface reaction heterogeneity

Patrick Kreissl; Christian Holm; Joost de Graaf

J. Chem. Phys. 144, 204902 (2016) https://doi.org/10.1063/1.4951699

Abstract

View articletitled, The efficiency of self-phoretic propulsion mechanisms with surface reaction heterogeneity

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Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques

D. Wagner; J. Burbach; C. Grünzweig; S. Hartmann; E. Lehmann; S. U. Egelhaaf; H. E. Hermes

J. Chem. Phys. 144, 204903 (2016) https://doi.org/10.1063/1.4950954

Abstract

View articletitled, Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques

Supplementary Material

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Dynamic colloidal assembly pathways via low dimensional models

Yuguang Yang; Raghuram Thyagarajan; David M. Ford; Michael A. Bevan

J. Chem. Phys. 144, 204904 (2016) https://doi.org/10.1063/1.4951698

Abstract

View articletitled, Dynamic colloidal assembly pathways via low dimensional models

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CHORUS

Biological Molecules and Networks

Divalent cation shrinks DNA but inhibits its compaction with trivalent cation

Chika Tongu; Takahiro Kenmotsu; Yuko Yoshikawa; Anatoly Zinchenko; Ning Chen; Kenichi Yoshikawa

J. Chem. Phys. 144, 205101 (2016) https://doi.org/10.1063/1.4950749

Abstract

View articletitled, Divalent cation shrinks DNA but inhibits its compaction with trivalent cation

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Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

Suzette A. Pabit; Andrea M. Katz; Igor S. Tolokh; Aleksander Drozdetski; Nathan Baker; Alexey V. Onufriev; Lois Pollack

J. Chem. Phys. 144, 205102 (2016) https://doi.org/10.1063/1.4950814

Abstract

View articletitled, Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

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Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides

Thanh Thuy Tran; Phuong H. Nguyen; Philippe Derreumaux

J. Chem. Phys. 144, 205103 (2016) https://doi.org/10.1063/1.4951739

Abstract

View articletitled, Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides

Supplementary Material

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Effect of non-specific interactions on formation and stability of specific complexes

Dino Osmanović; Yitzhak Rabin

J. Chem. Phys. 144, 205104 (2016) https://doi.org/10.1063/1.4952981

Abstract

View articletitled, Effect of non-specific interactions on formation and stability of specific complexes

Supplementary Material

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Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein

Kaushik Chakraborty; Sudipta Kumar Sinha; Sanjoy Bandyopadhyay

J. Chem. Phys. 144, 205105 (2016) https://doi.org/10.1063/1.4952441

Abstract

View articletitled, Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein

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LETTERS TO THE EDITOR

Errata

Publisher’s Note: “New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground ${\tilde{X}}^{1} A_{1}$ and excited ${\tilde{C}}^{1} B_{2} (2^{1} A^{'})$ states of SO₂” [J. Chem. Phys. 144, 174301 (2016)]

Jacek Kłos; Millard H. Alexander; Praveen Kumar; Bill Poirier; Bin Jiang; Hua Guo

J. Chem. Phys. 144, 209901 (2016) https://doi.org/10.1063/1.4951737

Extract

View articletitled, Publisher’s Note: “New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground <math xmlns="http://www.w3.org/1998/Math/MathML"> <msup xmlns=""> <mrow> <mover accent="true"> <mrow> <mi>X</mi> </mrow> <mrow> <mo>̃</mo> </mrow> </mover> </mrow> <mrow> <mn>1</mn> </mrow> </msup> <msub xmlns=""> <mrow> <mi>A</mi> </mrow> <mrow> <mn>1</mn> </mrow> </msub> </math> and excited <math xmlns="http://www.w3.org/1998/Math/MathML"> <msup xmlns=""> <mrow> <mover accent="true"> <mrow> <mi>C</mi> </mrow> <mrow> <mo>̃</mo> </mrow> </mover> </mrow> <mrow> <mn>1</mn> </mrow> </msup> <msub xmlns=""> <mrow> <mi>B</mi> </mrow> <mrow> <mn>2</mn> </mrow> </msub> <mrow xmlns=""> <mo>(</mo> <msup> <mrow> <mn>2</mn> </mrow> <mrow> <mn>1</mn> </mrow> </msup> <msup> <mrow> <mi>A</mi> </mrow> <mrow> <mo>′</mo> </mrow> </msup> <mo>)</mo> </mrow> </math> states of SO2” [J. Chem. Phys. 144, 174301 (2016)]

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Issues

PERSPECTIVES

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

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