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Issues
28 December 2011
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Communication: Manipulating the singlet-triplet equilibrium in organic biradical materials
Ö. Günaydın-Şen; J. Fosso-Tande; P. Chen; J. L. White; T. L. Allen; J. Cherian; T. Tokumoto; P. M. Lahti; S. McGill; R. J. Harrison; J. L. Musfeldt
J. Chem. Phys. 135, 241101 (2011)
https://doi.org/10.1063/1.3672101
ARTICLES
Theoretical Methods and Algorithms
Exact on-lattice stochastic reaction-diffusion simulations using partial-propensity methods
J. Chem. Phys. 135, 244103 (2011)
https://doi.org/10.1063/1.3666988
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm
J. Chem. Phys. 135, 244105 (2011)
https://doi.org/10.1063/1.3665391
Anisotropy effect on global minimum structures of clusters: Two-center Lennard-Jones model
J. Chem. Phys. 135, 244108 (2011)
https://doi.org/10.1063/1.3672237
On a relationship between molecular polarizability and partial molar volume in water
J. Chem. Phys. 135, 244109 (2011)
https://doi.org/10.1063/1.3672094
Quantum entanglement between electronic and vibrational degrees of freedom in molecules
J. Chem. Phys. 135, 244110 (2011)
https://doi.org/10.1063/1.3671386
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Multiphoton dissociative ionization of tert-pentyl bromide near 265 nm
J. Chem. Phys. 135, 244302 (2011)
https://doi.org/10.1063/1.3671368
Ab initio calculations of the electronic states of AsH2 including dissociation characteristics
J. Chem. Phys. 135, 244303 (2011)
https://doi.org/10.1063/1.3671374
Rotational and vibrational energy transfer in vibrationally excited acetylene at energies near 6560 cm−1
J. Chem. Phys. 135, 244304 (2011)
https://doi.org/10.1063/1.3671459
Long-range interactions between like homonuclear alkali metal diatoms
J. Chem. Phys. 135, 244307 (2011)
https://doi.org/10.1063/1.3671371
The ab initio ground-state potential energy function of beryllium monohydride, BeH
J. Chem. Phys. 135, 244308 (2011)
https://doi.org/10.1063/1.3671610
Accurate ab initio quartic force fields of cyclic and bent HC2N isomers
J. Chem. Phys. 135, 244310 (2011)
https://doi.org/10.1063/1.3671389
Superhalogen properties of CumCln clusters: Theory and experiment
J. Chem. Phys. 135, 244312 (2011)
https://doi.org/10.1063/1.3671457
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Experimental evidences for molecular origin of low-Q peak in neutron/x-ray scattering of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ionic liquids
Kenta Fujii; Ryo Kanzaki; Toshiyuki Takamuku; Yasuo Kameda; Shinji Kohara; Mitsuhiro Kanakubo; Mitsuhiro Shibayama; Shin-ichi Ishiguro; Yasuhiro Umebayashi
J. Chem. Phys. 135, 244502 (2011)
https://doi.org/10.1063/1.3672097
Kinetics of azobenzene nitrene oxidation by molecular oxygen in glassy propylene carbonate
J. Chem. Phys. 135, 244504 (2011)
https://doi.org/10.1063/1.3671637
Slow dynamics in a liquid crystal: 1H and 19F NMR relaxometry
J. Chem. Phys. 135, 244507 (2011)
https://doi.org/10.1063/1.3672180
The role of the isothermal bulk modulus in the molecular dynamics of super-cooled liquids
J. Chem. Phys. 135, 244508 (2011)
https://doi.org/10.1063/1.3666008
Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals
J. Chem. Phys. 135, 244510 (2011)
https://doi.org/10.1063/1.3671948
Energy relaxation of intermolecular motions in supercooled water and ice: A molecular dynamics study
J. Chem. Phys. 135, 244511 (2011)
https://doi.org/10.1063/1.3671993
Surfaces, Interfaces, and Materials
Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers
J. Chem. Phys. 135, 244701 (2011)
https://doi.org/10.1063/1.3660673
Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study
J. Chem. Phys. 135, 244704 (2011)
https://doi.org/10.1063/1.3668085
On the adsorption and formation of Pt dimers on the CeO2(111) surface
J. Chem. Phys. 135, 244708 (2011)
https://doi.org/10.1063/1.3672102
Polymers and Complex Systems
Phase behavior of lyotropic rigid-chain polymer liquid crystal studied by dissipative particle dynamics
J. Chem. Phys. 135, 244901 (2011)
https://doi.org/10.1063/1.3671451
Free energy of alternating two-component polymer brushes on cylindrical templates
J. Chem. Phys. 135, 244902 (2011)
https://doi.org/10.1063/1.3672104
Collapse kinetics of vibrated granular chains
J. Chem. Phys. 135, 244903 (2011)
https://doi.org/10.1063/1.3672105
Biological Molecules, Biopolymers, and Biological Systems
Cotranscriptional folding kinetics of ribonucleic acid secondary structures
J. Chem. Phys. 135, 245101 (2011)
https://doi.org/10.1063/1.3671644
Conformational fluctuations of a protein–DNA complex and the structure and ordering of water around it
J. Chem. Phys. 135, 245104 (2011)
https://doi.org/10.1063/1.3670877
LETTERS TO THE EDITOR
Notes
Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited
J. Chem. Phys. 135, 246101 (2011)
https://doi.org/10.1063/1.3673443
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.