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Quantum heat current under non-perturbative and non-Markovian conditions: Applications to heat machines
Issues
14 December 2016
ISSN 0021-9606
EISSN 1089-7690
EDITORIALS
PERSPECTIVES
Perspective: Methods for large-scale density functional calculations on metallic systems
J. Chem. Phys. 145, 220901 (2016)
https://doi.org/10.1063/1.4972007
COMMUNICATIONS
Communication: Length-dependent thermopower of single-molecule junctions
J. Chem. Phys. 145, 221101 (2016)
https://doi.org/10.1063/1.4972002
ARTICLES
Theoretical Methods and Algorithms
Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach
J. Chem. Phys. 145, 224101 (2016)
https://doi.org/10.1063/1.4971211
Semi-empirical estimation of ion-specific cross sections in electron ionization of molecules
J. Chem. Phys. 145, 224102 (2016)
https://doi.org/10.1063/1.4971242
Convergence of coupled cluster perturbation theory
J. Chem. Phys. 145, 224104 (2016)
https://doi.org/10.1063/1.4971294
Quantum heat current under non-perturbative and non-Markovian conditions: Applications to heat machines
J. Chem. Phys. 145, 224105 (2016)
https://doi.org/10.1063/1.4971370
Random phase approximation with second-order screened exchange for current-carrying atomic states
J. Chem. Phys. 145, 224106 (2016)
https://doi.org/10.1063/1.4971377
Uncertainty quantification for generalized Langevin dynamics
J. Chem. Phys. 145, 224108 (2016)
https://doi.org/10.1063/1.4971433
Point charge embedding for ONIOM excited states calculations
J. Chem. Phys. 145, 224109 (2016)
https://doi.org/10.1063/1.4972000
Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians
J. Chem. Phys. 145, 224111 (2016)
https://doi.org/10.1063/1.4971376
Advanced Experimental Techniques
Comparison of flow-controlled calcium and barium carbonate precipitation patterns
J. Chem. Phys. 145, 224201 (2016)
https://doi.org/10.1063/1.4971286
Chirality-sensitive effects induced by nuclear relaxation in an electric field
J. Chem. Phys. 145, 224202 (2016)
https://doi.org/10.1063/1.4971435
Atoms, Molecules, and Clusters
Ab initio ro-vibronic spectroscopy of the PCS radical and PCS− anion
J. Chem. Phys. 145, 224303 (2016)
https://doi.org/10.1063/1.4971183
Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region
Peter R. Franke; Daniel P. Tabor; Christopher P. Moradi; Gary E. Douberly; Jay Agarwal; Henry F. Schaefer, III; Edwin L. Sibert, III
J. Chem. Phys. 145, 224304 (2016)
https://doi.org/10.1063/1.4971239
Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions
J. Chem. Phys. 145, 224306 (2016)
https://doi.org/10.1063/1.4971296
Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2
J. Chem. Phys. 145, 224307 (2016)
https://doi.org/10.1063/1.4971322
Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2
J. Chem. Phys. 145, 224308 (2016)
https://doi.org/10.1063/1.4971378
Tetrel bond of pseudohalide anions with XH3F (X = C, Si, Ge, and Sn) and its role in SN2 reaction
J. Chem. Phys. 145, 224310 (2016)
https://doi.org/10.1063/1.4971855
Ab initio study of nitrogen and position-specific oxygen kinetic isotope effects in the NO + O3 reaction
J. Chem. Phys. 145, 224311 (2016)
https://doi.org/10.1063/1.4968562
Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer
Pierre Asselin; Bruno Madebène; Pascale Soulard; Robert Georges; Manuel Goubet; Thérèse R. Huet; Olivier Pirali; Anne Zehnacker-Rentien
J. Chem. Phys. 145, 224313 (2016)
https://doi.org/10.1063/1.4972016
Conformational analysis of ethyl-substituted Criegee intermediate by FTMW spectroscopy
J. Chem. Phys. 145, 224314 (2016)
https://doi.org/10.1063/1.4972017
Liquids, Glasses, and Crystals
Surfaces, Interfaces, and Materials
Thermopower of molecular junctions: Tunneling to hopping crossover in DNA
J. Chem. Phys. 145, 224702 (2016)
https://doi.org/10.1063/1.4971167
Polymers and Soft Matter
Water dynamics in rigid ionomer networks
N. C. Osti; T. N. Etampawala; U. M. Shrestha; D. Aryal; M. Tyagi; S. O. Diallo; E. Mamontov; C. J. Cornelius; D. Perahia
J. Chem. Phys. 145, 224901 (2016)
https://doi.org/10.1063/1.4971209
Single-chain-in-mean-field simulations of weak polyelectrolyte brushes
J. Chem. Phys. 145, 224902 (2016)
https://doi.org/10.1063/1.4971212
Biological Molecules and Networks
Steady state equivalence among autocatalytic peroxidase-oxidase reactions
J. Chem. Phys. 145, 225101 (2016)
https://doi.org/10.1063/1.4968554
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.