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Theoretical limits of multiple exciton generation and singlet fission tandem devices for solar water splitting
Autoionization dynamics of (2P1/2)ns/d states in krypton probed by noncollinear wave mixing with attosecond extreme ultraviolet and few-cycle near infrared pulses
Interfacial aggregation of Janus rods in binary polymer blends and their effect on phase separation
Issues
COMMUNICATIONS
Resolution-of-the-identity approximation for complex-scaled basis functions
J. Chem. Phys. 151, 111101 (2019)
https://doi.org/10.1063/1.5119695
Photochemistry of HOSO radical in the gas phase
J. Chem. Phys. 151, 111103 (2019)
https://doi.org/10.1063/1.5119704
ARTICLES
Theoretical Methods and Algorithms
Monitoring of singlet fission via two-dimensional photon-echo and transient-absorption spectroscopy: Simulations by multiple Davydov trial states
In Special Collection:
Singlet Fission
J. Chem. Phys. 151, 114102 (2019)
https://doi.org/10.1063/1.5109251
Lattice Boltzmann electrokinetics simulation of nanocapacitors
J. Chem. Phys. 151, 114104 (2019)
https://doi.org/10.1063/1.5119341
Drift-diffusion (DrDiff) framework determines kinetics and thermodynamics of two-state folding trajectory and tunes diffusion models
Frederico Campos Freitas; Angelica Nakagawa Lima; Vinícius de Godoi Contessoto; Paul C. Whitford; Ronaldo Junio de Oliveira
J. Chem. Phys. 151, 114106 (2019)
https://doi.org/10.1063/1.5113499
Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations
J. Chem. Phys. 151, 114109 (2019)
https://doi.org/10.1063/1.5113944
X-ray linear and non-linear spectroscopy of the ESCA molecule
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
J. Chem. Phys. 151, 114110 (2019)
https://doi.org/10.1063/1.5116699
Theoretical limits of multiple exciton generation and singlet fission tandem devices for solar water splitting
In Special Collection:
Singlet Fission
J. Chem. Phys. 151, 114111 (2019)
https://doi.org/10.1063/1.5102095
Dissipative particle dynamics with reactions: Application to RDX decomposition
J. Chem. Phys. 151, 114112 (2019)
https://doi.org/10.1063/1.5117904
Stochastic perturbation theory in a limited configuration space
J. Chem. Phys. 151, 114113 (2019)
https://doi.org/10.1063/1.5109820
Sampling the thermal Wigner density via a generalized Langevin dynamics
J. Chem. Phys. 151, 114114 (2019)
https://doi.org/10.1063/1.5099246
Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 151, 114115 (2019)
https://doi.org/10.1063/1.5119248
Energy window stochastic density functional theory
J. Chem. Phys. 151, 114116 (2019)
https://doi.org/10.1063/1.5114984
Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
J. Chem. Phys. 151, 114117 (2019)
https://doi.org/10.1063/1.5109840
Including implicit solvation in the bond capacity polarization model
J. Chem. Phys. 151, 114118 (2019)
https://doi.org/10.1063/1.5120873
On the calculation of quantum mechanical electron transfer rates
J. Chem. Phys. 151, 114119 (2019)
https://doi.org/10.1063/1.5116800
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Resolving the ultrafast intersystem crossing in a bimetallic platinum complex
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
Andrew J. S. Valentine; Joseph J. Radler; Alexis Mills; Pyosang Kim; Felix N. Castellano; Lin X. Chen; Xiaosong Li
J. Chem. Phys. 151, 114303 (2019)
https://doi.org/10.1063/1.5115169
Ultraslow radiative cooling of (n = 3–5)
James N. Bull; Michael S. Scholz; Eduardo Carrascosa; Moa K. Kristiansson; Gustav Eklund; Najeeb Punnakayathil; Nathalie de Ruette; Henning Zettergren; Henning T. Schmidt; Henrik Cederquist; Mark H. Stockett
J. Chem. Phys. 151, 114304 (2019)
https://doi.org/10.1063/1.5114678
Autoionization dynamics of (2P1/2)ns/d states in krypton probed by noncollinear wave mixing with attosecond extreme ultraviolet and few-cycle near infrared pulses
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
Ashley P. Fidler; Hugo J. B. Marroux; Erika R. Warrick; Etienne Bloch; Wei Cao; Stephen R. Leone; Daniel M. Neumark
J. Chem. Phys. 151, 114305 (2019)
https://doi.org/10.1063/1.5113912
Charge separated states of endohedral fullerene Li@C20
J. Chem. Phys. 151, 114306 (2019)
https://doi.org/10.1063/1.5120017
Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
J. Chem. Phys. 151, 114308 (2019)
https://doi.org/10.1063/1.5118990
Liquids, Glasses, and Crystals
Experimental validation of interpolation method for pair correlations in model crystals
In Special Collection:
JCP Emerging Investigators Special Collection
Egor V. Yakovlev; Manis Chaudhuri; Nikita P. Kryuchkov; Pavel V. Ovcharov; Andrei V. Sapelkin; Stanislav O. Yurchenko
J. Chem. Phys. 151, 114502 (2019)
https://doi.org/10.1063/1.5116176
Surfaces, Interfaces, and Materials
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports
In Special Collection:
Catalytic Properties of Model Supported Nanoparticles
J. Chem. Phys. 151, 114702 (2019)
https://doi.org/10.1063/1.5120571
Ultrafast carrier and phonon dynamics in few-layer 2H–MoTe2
J. Chem. Phys. 151, 114704 (2019)
https://doi.org/10.1063/1.5115467
Modulation of LSPR spectra and enhanced RI-sensitivity through symmetry breaking in hollow gold nanoprism
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 151, 114706 (2019)
https://doi.org/10.1063/1.5116528
Can clathrates heterogeneously nucleate ice?
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 151, 114707 (2019)
https://doi.org/10.1063/1.5119823
Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite
J. Chem. Phys. 151, 114708 (2019)
https://doi.org/10.1063/1.5112101
Polymers and Soft Matter
Extension distribution for DNA confined in a nanochannel near the Odijk regime
J. Chem. Phys. 151, 114903 (2019)
https://doi.org/10.1063/1.5121305
Theory of statistics of ties, loops, and tails in semicrystalline polymers
J. Chem. Phys. 151, 114905 (2019)
https://doi.org/10.1063/1.5113595
Interfacial aggregation of Janus rods in binary polymer blends and their effect on phase separation
J. Chem. Phys. 151, 114907 (2019)
https://doi.org/10.1063/1.5100134
Dielectric response of electric-field distortions of the twist-bend nematic phase for LC dimers
J. Chem. Phys. 151, 114908 (2019)
https://doi.org/10.1063/1.5114824
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.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.