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7 June 2015
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Communication: Capturing protein multiscale thermal fluctuations
J. Chem. Phys. 142, 211101 (2015)
https://doi.org/10.1063/1.4922045
SPECIAL TOPIC: MULTIDIMENSIONAL SPECTROSCOPY
Preface
Focus Articles
Articles
Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid
Daniel J. Shaw; Katrin Adamczyk; Pim W. J. M. Frederix; Niall Simpson; Kirsty Robb; Gregory M. Greetham; Michael Towrie; Anthony W. Parker; Paul A. Hoskisson; Neil T. Hunt
J. Chem. Phys. 142, 212401 (2015)
https://doi.org/10.1063/1.4914097
Femtosecond stimulated Raman spectroscopy by six-wave mixing
J. Chem. Phys. 142, 212405 (2015)
https://doi.org/10.1063/1.4914095
Ultrafast phosphate hydration dynamics in bulk H2O
J. Chem. Phys. 142, 212406 (2015)
https://doi.org/10.1063/1.4914152
Molecular dynamics study of two-dimensional sum frequency generation spectra at vapor/water interface
J. Chem. Phys. 142, 212407 (2015)
https://doi.org/10.1063/1.4914299
Dynamics of water, methanol, and ethanol in a room temperature ionic liquid
J. Chem. Phys. 142, 212408 (2015)
https://doi.org/10.1063/1.4914156
The separation of vibrational coherence from ground- and excited-electronic states in P3HT film
J. Chem. Phys. 142, 212410 (2015)
https://doi.org/10.1063/1.4916325
Coherence and population dynamics of chlorophyll excitations in FCP complex: Two-dimensional spectroscopy study
Vytautas Butkus; Andrius Gelzinis; Ramūnas Augulis; Andrew Gall; Claudia Büchel; Bruno Robert; Donatas Zigmantas; Leonas Valkunas; Darius Abramavicius
J. Chem. Phys. 142, 212414 (2015)
https://doi.org/10.1063/1.4914098
Ultrafast 2D-IR spectroelectrochemistry of flavin mononucleotide
J. Chem. Phys. 142, 212416 (2015)
https://doi.org/10.1063/1.4916916
Vibrational dynamics of azide-derivatized amino acids studied by nonlinear infrared spectroscopy
J. Chem. Phys. 142, 212418 (2015)
https://doi.org/10.1063/1.4917032
Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study
J. Chem. Phys. 142, 212419 (2015)
https://doi.org/10.1063/1.4917260
Lineshape analysis of coherent multidimensional optical spectroscopy using incoherent light
J. Chem. Phys. 142, 212420 (2015)
https://doi.org/10.1063/1.4917320
Biexciton formation and exciton coherent coupling in layered GaSe
P. Dey; J. Paul; G. Moody; C. E. Stevens; N. Glikin; Z. D. Kovalyuk; Z. R. Kudrynskyi; A. H. Romero; A. Cantarero; D. J. Hilton; D. Karaiskaj
J. Chem. Phys. 142, 212422 (2015)
https://doi.org/10.1063/1.4917169
Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide’s point of view
Thomas Brinzer; Eric J. Berquist; Zhe Ren (任哲); Samrat Dutta; Clinton A. Johnson; Cullen S. Krisher; Daniel S. Lambrecht; Sean Garrett-Roe
J. Chem. Phys. 142, 212425 (2015)
https://doi.org/10.1063/1.4917467
High resolution coherent three dimensional spectroscopy of NO2
J. Chem. Phys. 142, 212426 (2015)
https://doi.org/10.1063/1.4917317
Line shape analysis of two-dimensional infrared spectra
J. Chem. Phys. 142, 212427 (2015)
https://doi.org/10.1063/1.4918350
Relaxation dynamics and exciton energy transfer in the low-temperature phase of MEH-PPV
J. Chem. Phys. 142, 212429 (2015)
https://doi.org/10.1063/1.4918645
2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H2O and HOD water at charged interfaces
Ken-ichi Inoue (井上賢一); Satoshi Nihonyanagi (二本柳聡史); Prashant C. Singh; Shoichi Yamaguchi (山口祥一); Tahei Tahara (田原太平)
J. Chem. Phys. 142, 212431 (2015)
https://doi.org/10.1063/1.4918644
Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium
Margherita Maiuri; Julien Réhault; Anne-Marie Carey; Kirsty Hacking; Marco Garavelli; Larry Lüer; Dario Polli; Richard J. Cogdell; Giulio Cerullo
J. Chem. Phys. 142, 212433 (2015)
https://doi.org/10.1063/1.4919056
Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters
Václav Perlík; Joachim Seibt; Laura J. Cranston; Richard J. Cogdell; Craig N. Lincoln; Janne Savolainen; František Šanda; Tomáš Mančal; Jürgen Hauer
J. Chem. Phys. 142, 212434 (2015)
https://doi.org/10.1063/1.4919548
Probing structural features of self-assembled violanthrone-79 using two dimensional infrared spectroscopy
J. Chem. Phys. 142, 212435 (2015)
https://doi.org/10.1063/1.4919637
Structure and dynamics of a salt-bridge model system in water and DMSO
J. Chem. Phys. 142, 212436 (2015)
https://doi.org/10.1063/1.4918904
Application of two-dimensional infrared spectroscopy to benchmark models for the amide I band of proteins
J. Chem. Phys. 142, 212437 (2015)
https://doi.org/10.1063/1.4919716
Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine)
J. Chem. Phys. 142, 212438 (2015)
https://doi.org/10.1063/1.4919795
Probing polariton dynamics in trapped ions with phase-coherent two-dimensional spectroscopy
J. Chem. Phys. 142, 212439 (2015)
https://doi.org/10.1063/1.4919796
Correlating solvent dynamics and chemical reaction rates using binary solvent mixtures and two-dimensional infrared spectroscopy
Brynna H. Jones; Christopher J. Huber; Ivan C. Spector; Anthony M. Tabet; RiAnna L. Butler; Ying Hang; Aaron M. Massari
J. Chem. Phys. 142, 212441 (2015)
https://doi.org/10.1063/1.4920953
Quantum process tomography by 2D fluorescence spectroscopy
J. Chem. Phys. 142, 212442 (2015)
https://doi.org/10.1063/1.4919954
Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy
Artur Nenov; Angelo Giussani; Javier Segarra-Martí; Vishal K. Jaiswal; Ivan Rivalta; Giulio Cerullo; Shaul Mukamel; Marco Garavelli
J. Chem. Phys. 142, 212443 (2015)
https://doi.org/10.1063/1.4921016
The structure of salt bridges between Arg+ and Glu− in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries
Adriana Huerta-Viga; Saeed Amirjalayer; Sérgio R. Domingos; Heleen Meuzelaar; Alisa Rupenyan; Sander Woutersen
J. Chem. Phys. 142, 212444 (2015)
https://doi.org/10.1063/1.4921064
Dye aggregation identified by vibrational coupling using 2D IR spectroscopy
J. Chem. Phys. 142, 212449 (2015)
https://doi.org/10.1063/1.4921649
Pulse-shaping assisted multidimensional coherent electronic spectroscopy
J. Chem. Phys. 142, 212451 (2015)
https://doi.org/10.1063/1.4921793
Detection of dark states in two-dimensional electronic photon-echo signals via ground-state coherence
J. Chem. Phys. 142, 212452 (2015)
https://doi.org/10.1063/1.4921636
ARTICLES
Theoretical Methods and Algorithms
Computationally efficient dielectric calculations of molecular crystals
J. Chem. Phys. 142, 214101 (2015)
https://doi.org/10.1063/1.4921942
Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)
J. Chem. Phys. 142, 214103 (2015)
https://doi.org/10.1063/1.4921839
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
J. Chem. Phys. 142, 214104 (2015)
https://doi.org/10.1063/1.4921841
Analytical energy gradient for the two-component normalized elimination of the small component method
J. Chem. Phys. 142, 214106 (2015)
https://doi.org/10.1063/1.4921915
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
J. Chem. Phys. 142, 214107 (2015)
https://doi.org/10.1063/1.4921303
Computation of virial coefficients from integral equations
J. Chem. Phys. 142, 214110 (2015)
https://doi.org/10.1063/1.4921790
A comparison of weighted ensemble and Markov state model methodologies
J. Chem. Phys. 142, 214113 (2015)
https://doi.org/10.1063/1.4921890
Multiscale model of metal alloy oxidation at grain boundaries
J. Chem. Phys. 142, 214114 (2015)
https://doi.org/10.1063/1.4921940
Sequential data assimilation for single-molecule FRET photon-counting data
J. Chem. Phys. 142, 214115 (2015)
https://doi.org/10.1063/1.4921983
Advanced Experimental Techniques
Rotational spectroscopy and three-wave mixing of 4-carvomenthenol: A technical guide to measuring chirality in the microwave regime
V. Alvin Shubert; David Schmitz; Chris Medcraft; Anna Krin; David Patterson; John M. Doyle; Melanie Schnell
J. Chem. Phys. 142, 214201 (2015)
https://doi.org/10.1063/1.4921833
Atoms, Molecules, and Clusters
Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels
J. Chem. Phys. 142, 214303 (2015)
https://doi.org/10.1063/1.4921622
Towards a global model of spin-orbit coupling in the halocarbenes
J. Chem. Phys. 142, 214304 (2015)
https://doi.org/10.1063/1.4921466
Strong thermal nonequilibrium in hypersonic CO and CH4 probed by CRDS
J. Chem. Phys. 142, 214305 (2015)
https://doi.org/10.1063/1.4921893
Backbone NxH compounds at high pressures
Alexander F. Goncharov; Nicholas Holtgrewe; Guangrui Qian; Chaohao Hu; Artem R. Oganov; Maddury Somayazulu; Elissaios Stavrou; Chris J. Pickard; Adam Berlie; Fei Yen; Mahmood Mahmood; Sergey S. Lobanov; Zuzana Konôpková; Vitali B. Prakapenka
J. Chem. Phys. 142, 214308 (2015)
https://doi.org/10.1063/1.4922051
CH3OH⋯(H2O)n [n = 1-4] clusters in external electric fields
J. Chem. Phys. 142, 214309 (2015)
https://doi.org/10.1063/1.4921380
A scheme for a single molecule phase-shift gate in a solid matrix
J. Chem. Phys. 142, 214311 (2015)
https://doi.org/10.1063/1.4922160
Velocity map imaging of O-atom products from UV photodissociation of the CH2OO Criegee intermediate
J. Chem. Phys. 142, 214312 (2015)
https://doi.org/10.1063/1.4921990
Liquids, Glasses, and Crystals
Local structure of solid Rb at megabar pressures
S. De Panfilis; F. Gorelli; M. Santoro; L. Ulivi; E. Gregoryanz; T. Irifune; T. Shinmei; I. Kantor; O. Mathon; S. Pascarelli
J. Chem. Phys. 142, 214503 (2015)
https://doi.org/10.1063/1.4921894
Anomaly in dielectric relaxation dispersion of glass-forming alkoxy alcohols
J. Chem. Phys. 142, 214505 (2015)
https://doi.org/10.1063/1.4921941
Equations of state of anhydrous AlF3 and AlI3: Modeling of extreme condition halide chemistry
Elissaios Stavrou; Joseph M. Zaug; Sorin Bastea; Jonathan C. Crowhurst; Alexander F. Goncharov; Harry B. Radousky; Michael R. Armstrong; Sarah K. Roberts; Jonathan W. Plaue
J. Chem. Phys. 142, 214506 (2015)
https://doi.org/10.1063/1.4921896
Surfaces, Interfaces, and Materials
Formation of methane nano-bubbles during hydrate decomposition and their effect on hydrate growth
J. Chem. Phys. 142, 214701 (2015)
https://doi.org/10.1063/1.4920971
Control of optical response of a supported cluster on different dielectric substrates
J. Chem. Phys. 142, 214702 (2015)
https://doi.org/10.1063/1.4921840
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations
J. Chem. Phys. 142, 214705 (2015)
https://doi.org/10.1063/1.4921822
Theoretical studies of the work functions of Pd-based bimetallic surfaces
J. Chem. Phys. 142, 214706 (2015)
https://doi.org/10.1063/1.4921895
Three-dimensional kinetic Monte Carlo simulations of diamond chemical vapor deposition
J. Chem. Phys. 142, 214707 (2015)
https://doi.org/10.1063/1.4921540
Reaction dynamics of initial O2 sticking on Pd(100)
J. Chem. Phys. 142, 214708 (2015)
https://doi.org/10.1063/1.4921571
Polymers and Soft Matter
Hydrodynamic segregation in a bidisperse colloidal suspension in microchannel flow: A theoretical study
J. Chem. Phys. 142, 214901 (2015)
https://doi.org/10.1063/1.4921800
Molecular recognition by van der Waals interaction between polymers with sequence-specific polarizabilities
J. Chem. Phys. 142, 214904 (2015)
https://doi.org/10.1063/1.4921892
Biological Molecules and Networks
Dissociative electron attachment to the gas-phase nucleobase hypoxanthine
J. Chem. Phys. 142, 215101 (2015)
https://doi.org/10.1063/1.4921388
Crossover of two power laws in the anomalous diffusion of a two lipid membrane
J. Chem. Phys. 142, 215102 (2015)
https://doi.org/10.1063/1.4921891
Percolation-like phase transitions in network models of protein dynamics
J. Chem. Phys. 142, 215105 (2015)
https://doi.org/10.1063/1.4921989
LETTERS TO THE EDITOR
Errata
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.