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Issues
21 July 2013
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theory
J. Chem. Phys. 139, 034101 (2013)
https://doi.org/10.1063/1.4811498
Free energy calculations for molecular solids using GROMACS
J. Chem. Phys. 139, 034104 (2013)
https://doi.org/10.1063/1.4812362
Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations
J. Chem. Phys. 139, 034105 (2013)
https://doi.org/10.1063/1.4813495
Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation
J. Chem. Phys. 139, 034110 (2013)
https://doi.org/10.1063/1.4813122
Second-order many-body perturbation expansions of vibrational Dyson self-energies
J. Chem. Phys. 139, 034111 (2013)
https://doi.org/10.1063/1.4813123
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Reliable modeling of the electronic spectra of realistic uranium complexes
J. Chem. Phys. 139, 034301 (2013)
https://doi.org/10.1063/1.4812360
The X+ 2Πg, A+ 2Πu, B+ 2Δu, and electronic states of studied by high-resolution photoelectron spectroscopy
J. Chem. Phys. 139, 034302 (2013)
https://doi.org/10.1063/1.4812376
X-ray absorption fine structure study of multinuclear copper(I) thiourea mixed ligand complexes
J. Chem. Phys. 139, 034303 (2013)
https://doi.org/10.1063/1.4813003
Refinement of the Robert-Bonamy formalism: Considering effects from the line coupling
J. Chem. Phys. 139, 034305 (2013)
https://doi.org/10.1063/1.4813234
A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran, and 1,4-dioxane
J. D. Builth-Williams; S. M. Bellm; L. Chiari; P. A. Thorn; D. B. Jones; H. Chaluvadi; D. H. Madison; C. G. Ning; B. Lohmann; G. B. da Silva; M. J. Brunger
J. Chem. Phys. 139, 034306 (2013)
https://doi.org/10.1063/1.4813237
Relativistic density functional theory modeling of plutonium and americium higher oxide molecules
J. Chem. Phys. 139, 034307 (2013)
https://doi.org/10.1063/1.4813284
Ions colliding with clusters of fullerenes—Decay pathways and covalent bond formations
F. Seitz; H. Zettergren; P. Rousseau; Y. Wang; T. Chen; M. Gatchell; J. D. Alexander; M. H. Stockett; J. Rangama; J. Y. Chesnel; M. Capron; J. C. Poully; A. Domaracka; A. Méry; S. Maclot; V. Vizcaino; H. T. Schmidt; L. Adoui; M. Alcamí; A. G. G. M. Tielens; F. Martín; B. A. Huber; H. Cederquist
J. Chem. Phys. 139, 034309 (2013)
https://doi.org/10.1063/1.4812790
Selective bond breaking mediated by state specific vibrational excitation in model HOD molecule through optimized femtosecond IR pulse: A simulated annealing based approach
Bhavesh K. Shandilya; Shrabani Sen; Tapas Sahoo; Srijeeta Talukder; Pinaki Chaudhury; Satrajit Adhikari
J. Chem. Phys. 139, 034310 (2013)
https://doi.org/10.1063/1.4813127
A new six-dimensional potential energy surface for H2–N2O and its adiabatic-hindered-rotor treatment
J. Chem. Phys. 139, 034312 (2013)
https://doi.org/10.1063/1.4813527
The spin and orbital moment of Fen (n = 2–20) clusters
J. Chem. Phys. 139, 034314 (2013)
https://doi.org/10.1063/1.4813611
Timescales for adiabatic photodissociation dynamics from the state of ammonia
J. Chem. Phys. 139, 034318 (2013)
https://doi.org/10.1063/1.4811672
Liquids, Glasses, and Crystals
Accurate evaluation of the angular-dependent direct correlation function of water
J. Chem. Phys. 139, 034503 (2013)
https://doi.org/10.1063/1.4813400
The isotropic-nematic phase transition of tangent hard-sphere chain fluids—Pure components
J. Chem. Phys. 139, 034505 (2013)
https://doi.org/10.1063/1.4815916
Surfaces, Interfaces, and Materials
Electronic structure differences between H2-, Fe-, Co-, and Cu-phthalocyanine highly oriented thin films observed using NEXAFS spectroscopy
T. M. Willey; M. Bagge-Hansen; J. R. I. Lee; R. Call; L. Landt; T. van Buuren; C. Colesniuc; C. Monton; I. Valmianski; Ivan K. Schuller
J. Chem. Phys. 139, 034701 (2013)
https://doi.org/10.1063/1.4811487
Temperature of critical clusters in nucleation theory: Generalized Gibbs' approach
J. Chem. Phys. 139, 034702 (2013)
https://doi.org/10.1063/1.4813238
Non-hexagonal symmetry-induced functional T graphene for the detection of carbon monoxide
J. Chem. Phys. 139, 034704 (2013)
https://doi.org/10.1063/1.4813528
Catalytic micromotor generating self-propelled regular motion through random fluctuation
J. Chem. Phys. 139, 034705 (2013)
https://doi.org/10.1063/1.4813791
Polymers and Soft Matter
Consistent coarse-graining strategy for polymer solutions in the thermal crossover from good to θ solvent
J. Chem. Phys. 139, 034901 (2013)
https://doi.org/10.1063/1.4812691
Controlling adsorption of semiflexible polymers on planar and curved substrates
J. Chem. Phys. 139, 034903 (2013)
https://doi.org/10.1063/1.4813021
Biological Molecules and Networks
Parallel cascade selection molecular dynamics (PaCS-MD) to generate conformational transition pathway
J. Chem. Phys. 139, 035103 (2013)
https://doi.org/10.1063/1.4813023
LETTERS TO THE EDITOR
Notes
Note: Thermorheological complexity in polymers and the problem of the glass transition
J. Chem. Phys. 139, 036101 (2013)
https://doi.org/10.1063/1.4813322
Note: Recombination of H+ and OH− ions along water wires
J. Chem. Phys. 139, 036102 (2013)
https://doi.org/10.1063/1.4811294
Errata
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.