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Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5)
COMMUNICATIONS
Communication: Embedded fragment stochastic density functional theory
J. Chem. Phys. 141, 041102 (2014)
https://doi.org/10.1063/1.4890651
Communication: Asymmetrical cation movements through G-quadruplex DNA
J. Chem. Phys. 141, 041103 (2014)
https://doi.org/10.1063/1.4891218
Communication: Analysing kinetic transition networks for rare events
J. Chem. Phys. 141, 041104 (2014)
https://doi.org/10.1063/1.4891356
Communication: A scaling approach to anomalous diffusion
J. Chem. Phys. 141, 041105 (2014)
https://doi.org/10.1063/1.4891357
ARTICLES
Theoretical Methods and Algorithms
The global relaxation redistribution method for reduction of combustion kinetics
J. Chem. Phys. 141, 044102 (2014)
https://doi.org/10.1063/1.4890368
Coherently driven, ultrafast electron-phonon dynamics in transport junctions
J. Chem. Phys. 141, 044103 (2014)
https://doi.org/10.1063/1.4890344
Double-hybrid density-functional theory applied to molecular crystals
J. Chem. Phys. 141, 044105 (2014)
https://doi.org/10.1063/1.4890439
Combined hybrid functional and DFT+U calculations for metal chalcogenides
J. Chem. Phys. 141, 044106 (2014)
https://doi.org/10.1063/1.4890458
Interacting pairs in natural orbital functional theory
J. Chem. Phys. 141, 044107 (2014)
https://doi.org/10.1063/1.4890653
Exact dynamical coarse-graining without time-scale separation
J. Chem. Phys. 141, 044109 (2014)
https://doi.org/10.1063/1.4890367
Accelerated weight histogram method for exploring free energy landscapes
J. Chem. Phys. 141, 044110 (2014)
https://doi.org/10.1063/1.4890371
Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions
J. Chem. Phys. 141, 044111 (2014)
https://doi.org/10.1063/1.4890659
Parallel continuous simulated tempering and its applications in large-scale molecular simulations
J. Chem. Phys. 141, 044113 (2014)
https://doi.org/10.1063/1.4890038
Linear optical response of finite systems using multishift linear system solvers
J. Chem. Phys. 141, 044117 (2014)
https://doi.org/10.1063/1.4890736
Assessing corrections to the Fick–Jacobs equation
J. Chem. Phys. 141, 044118 (2014)
https://doi.org/10.1063/1.4890740
Path-integral calculation of the second virial coefficient including intramolecular flexibility effects
J. Chem. Phys. 141, 044119 (2014)
https://doi.org/10.1063/1.4890440
Predicting the stability of atom-like and molecule-like unit-charge Coulomb three-particle systems
J. Chem. Phys. 141, 044120 (2014)
https://doi.org/10.1063/1.4890658
The scaling of weak field phase-only control in Markovian dynamics
J. Chem. Phys. 141, 044121 (2014)
https://doi.org/10.1063/1.4890822
Excitation energies along a range-separated adiabatic connection
J. Chem. Phys. 141, 044123 (2014)
https://doi.org/10.1063/1.4890652
Stochastic models for surface diffusion of molecules
J. Chem. Phys. 141, 044124 (2014)
https://doi.org/10.1063/1.4890661
Summing over trajectories of stochastic dynamics with multiplicative noise
J. Chem. Phys. 141, 044125 (2014)
https://doi.org/10.1063/1.4890968
Spatial-decomposition analysis of electrical conductivity in concentrated electrolyte solution
J. Chem. Phys. 141, 044126 (2014)
https://doi.org/10.1063/1.4890741
FDE-vdW: A van der Waals inclusive subsystem density-functional theory
J. Chem. Phys. 141, 044127 (2014)
https://doi.org/10.1063/1.4890839
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Single and double resonance spectroscopy of methanol embedded in superfluid helium nanodroplets
J. Chem. Phys. 141, 044301 (2014)
https://doi.org/10.1063/1.4887348
Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C(3P) + OH(2Π)
J. Chem. Phys. 141, 044302 (2014)
https://doi.org/10.1063/1.4889996
Hydration shell effects in the relaxation dynamics of photoexcited Fe-II complexes in water
J. Chem. Phys. 141, 044304 (2014)
https://doi.org/10.1063/1.4890528
Generation and structure of extremely large clusters in pulsed jets
J. Chem. Phys. 141, 044306 (2014)
https://doi.org/10.1063/1.4890323
Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5)
J. Chem. Phys. 141, 044310 (2014)
https://doi.org/10.1063/1.4883521
Influence of Cr doping on the stability and structure of small cobalt oxide clusters
J. Chem. Phys. 141, 044311 (2014)
https://doi.org/10.1063/1.4890500
IR-spectroscopic study of the allyl + NO reaction in helium nanodroplets
J. Chem. Phys. 141, 044312 (2014)
https://doi.org/10.1063/1.4890366
Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene
J. Chem. Phys. 141, 044313 (2014)
https://doi.org/10.1063/1.4891221
Fourier transform infrared identification of the ν5(σu) fundamental of SiC5Si
J. Chem. Phys. 141, 044315 (2014)
https://doi.org/10.1063/1.4890876
Liquids, Glasses, and Crystals
Diffusive and quantum effects of water properties in different states of matter
J. Chem. Phys. 141, 044502 (2014)
https://doi.org/10.1063/1.4890572
Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules
J. Chem. Phys. 141, 044503 (2014)
https://doi.org/10.1063/1.4887095
Universal tight binding model for chemical reactions in solution and at surfaces. II. Water
J. Chem. Phys. 141, 044504 (2014)
https://doi.org/10.1063/1.4890343
A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization
J. Chem. Phys. 141, 044507 (2014)
https://doi.org/10.1063/1.4890869
Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixtures
J. Chem. Phys. 141, 044508 (2014)
https://doi.org/10.1063/1.4890742
Unraveling halide hydration: A high dilution approach
J. Chem. Phys. 141, 044509 (2014)
https://doi.org/10.1063/1.4890870
Free volume distribution of nearly jammed hard sphere packings
J. Chem. Phys. 141, 044510 (2014)
https://doi.org/10.1063/1.4891358
Depolarized light scattering spectra of molecular liquids: Described in terms of mode coupling theory
J. Chem. Phys. 141, 044511 (2014)
https://doi.org/10.1063/1.4890731
Surfaces, Interfaces, and Materials
Chirality-related interactions and a mirror symmetry violation in handed nano structures
J. Chem. Phys. 141, 044701 (2014)
https://doi.org/10.1063/1.4890327
A theoretical investigation of the (0001) covellite surfaces
J. Chem. Phys. 141, 044702 (2014)
https://doi.org/10.1063/1.4890374
Reciprocal relations in electroacoustics
J. Chem. Phys. 141, 044703 (2014)
https://doi.org/10.1063/1.4886399
An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water
J. Chem. Phys. 141, 044705 (2014)
https://doi.org/10.1063/1.4890503
Effect of smectic short-range order on the discontinuous anchoring transition in nematic liquid crystals
J. Chem. Phys. 141, 044706 (2014)
https://doi.org/10.1063/1.4890532
Charge-signal multiplication mediated by urea wires inside Y-shaped carbon nanotubes
J. Chem. Phys. 141, 044707 (2014)
https://doi.org/10.1063/1.4890725
All-electron GW quasiparticle band structures of group 14 nitride compounds
J. Chem. Phys. 141, 044709 (2014)
https://doi.org/10.1063/1.4890325
Size-dependent vibronic coupling in α-Fe2O3
J. Chem. Phys. 141, 044710 (2014)
https://doi.org/10.1063/1.4887359
A genetic algorithm for first principles global structure optimization of supported nano structures
J. Chem. Phys. 141, 044711 (2014)
https://doi.org/10.1063/1.4886337
CO (a3Π) quenching at a metal surface: Evidence of an electron transfer mediated mechanism
J. Chem. Phys. 141, 044712 (2014)
https://doi.org/10.1063/1.4887777
Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids
J. Chem. Phys. 141, 044714 (2014)
https://doi.org/10.1063/1.4890998
Crystal-liquid interfacial free energy via thermodynamic integration
J. Chem. Phys. 141, 044715 (2014)
https://doi.org/10.1063/1.4891220
Polymerization of nitrogen in cesium azide under modest pressure
J. Chem. Phys. 141, 044717 (2014)
https://doi.org/10.1063/1.4891367
Hard X-ray photoelectron spectroscopy of LixNi1−xO epitaxial thin films with a high lithium content
J. Chem. Phys. 141, 044718 (2014)
https://doi.org/10.1063/1.4891366
Marangoni instability in the iodate–arsenous acid reaction front
J. Chem. Phys. 141, 044719 (2014)
https://doi.org/10.1063/1.4890727
Polymers and Soft Matter
Wrinkling and folding of nanotube-polymer bilayers
J. Chem. Phys. 141, 044901 (2014)
https://doi.org/10.1063/1.4887775
Effect of block asymmetry on the crystallization of double crystalline diblock copolymers
J. Chem. Phys. 141, 044902 (2014)
https://doi.org/10.1063/1.4889997
Unusual swelling of a polymer in a bacterial bath
J. Chem. Phys. 141, 044903 (2014)
https://doi.org/10.1063/1.4891095
Theoretical study of line and boundary tension in adsorbed colloid-polymer mixtures
J. Chem. Phys. 141, 044904 (2014)
https://doi.org/10.1063/1.4886400
Monte Carlo computer simulation of sedimentation of charged hard spherocylinders
J. Chem. Phys. 141, 044905 (2014)
https://doi.org/10.1063/1.4890819
The role of spin exchange in charge transfer in low-bandgap polymer: Fullerene bulk heterojunctions
J. Chem. Phys. 141, 044906 (2014)
https://doi.org/10.1063/1.4890995
Structure and dynamics of polymer melt confined between two solid surfaces: A molecular dynamics study
J. Chem. Phys. 141, 044907 (2014)
https://doi.org/10.1063/1.4890820
Kinetics and thermodynamics of first-order Markov chain copolymerization
J. Chem. Phys. 141, 044908 (2014)
https://doi.org/10.1063/1.4890821
Lattice cluster theory for polymer melts with specific interactions
J. Chem. Phys. 141, 044909 (2014)
https://doi.org/10.1063/1.4890959
Adsorption of block copolymers on solid surfaces: A Monte Carlo study
J. Chem. Phys. 141, 044910 (2014)
https://doi.org/10.1063/1.4891096
Denaturation and renaturation behaviors of short DNA in a confined space
J. Chem. Phys. 141, 044911 (2014)
https://doi.org/10.1063/1.4891219
Thermally induced conformational changes of Ca-arachidate Langmuir-Blodgett Films at different compression
J. Chem. Phys. 141, 044912 (2014)
https://doi.org/10.1063/1.4891243
Biological Molecules and Networks
Structure and dynamics of water in crowded environments slows down peptide conformational changes
J. Chem. Phys. 141, 045101 (2014)
https://doi.org/10.1063/1.4891465
