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Issues
28 February 2014
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
Marcel Nooijen; Ondřej Demel; Dipayan Datta; Liguo Kong; K. R. Shamasundar; V. Lotrich; Lee M. Huntington; Frank Neese
J. Chem. Phys. 140, 081102 (2014)
https://doi.org/10.1063/1.4866795
ARTICLES
Theoretical Methods and Algorithms
Analysis of geometric phase effects in the quantum-classical Liouville formalism
J. Chem. Phys. 140, 084104 (2014)
https://doi.org/10.1063/1.4866366
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
In Special Collection:
JCP 90 for 90 Anniversary Collection
J. Chem. Phys. 140, 084106 (2014)
https://doi.org/10.1063/1.4865107
Double-hybrid density-functional theory with meta-generalized-gradient approximations
J. Chem. Phys. 140, 084107 (2014)
https://doi.org/10.1063/1.4865963
The relativistic polarization propagator for the calculation of electronic excitations in heavy systems
J. Chem. Phys. 140, 084108 (2014)
https://doi.org/10.1063/1.4865964
Recovering position-dependent diffusion from biased molecular dynamics simulations
J. Chem. Phys. 140, 084109 (2014)
https://doi.org/10.1063/1.4866448
Nucleation near the eutectic point in a Potts-lattice gas model
J. Chem. Phys. 140, 084111 (2014)
https://doi.org/10.1063/1.4865338
Multiple time step integrators in ab initio molecular dynamics
J. Chem. Phys. 140, 084116 (2014)
https://doi.org/10.1063/1.4866176
Advanced Experimental Techniques
Hyperspectral imaging with in-line interferometric femtosecond stimulated Raman scattering spectroscopy
J. Chem. Phys. 140, 084201 (2014)
https://doi.org/10.1063/1.4865939
Observation of separate cation and anion electrophoretic mobilities in pure ionic liquids
J. Chem. Phys. 140, 084204 (2014)
https://doi.org/10.1063/1.4865834
Atoms, Molecules, and Clusters
Spin-symmetry conversion in methyl rotors induced by tunnel resonance at low temperature
J. Chem. Phys. 140, 084302 (2014)
https://doi.org/10.1063/1.4865835
Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions
J. Chem. Phys. 140, 084304 (2014)
https://doi.org/10.1063/1.4865749
Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study
J. Chem. Phys. 140, 084307 (2014)
https://doi.org/10.1063/1.4866426
Theoretical study of photodetachment processes of anionic boron cluster. III. |${\rm B}_7^-$|
J. Chem. Phys. 140, 084311 (2014)
https://doi.org/10.1063/1.4865395
Hydrogen migration dynamics in hydrated Al clusters: The Al17(−)·H2O system as an example
J. Chem. Phys. 140, 084313 (2014)
https://doi.org/10.1063/1.4866583
First-principles insights into interaction of CO, NO, and HCN with Ag8
J. Chem. Phys. 140, 084314 (2014)
https://doi.org/10.1063/1.4865947
Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states
J. Chem. Phys. 140, 084316 (2014)
https://doi.org/10.1063/1.4866839
Liquids, Glasses, and Crystals
Mass effect on the Soret coefficient in n-alkane mixtures
J. Chem. Phys. 140, 084503 (2014)
https://doi.org/10.1063/1.4865936
Computer simulation of epitaxial nucleation of a crystal on a crystalline surface
J. Chem. Phys. 140, 084504 (2014)
https://doi.org/10.1063/1.4866035
Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy
Karla M. Slenkamp; Michael S. Lynch; Benjamin E. Van Kuiken; Jennifer F. Brookes; Caitlin C. Bannan; Stephanie L. Daifuku; Munira Khalil
J. Chem. Phys. 140, 084505 (2014)
https://doi.org/10.1063/1.4866294
Surfaces, Interfaces, and Materials
Exploring size and state dynamics in CdSe quantum dots using two-dimensional electronic spectroscopy
Justin R. Caram; Haibin Zheng; Peter D. Dahlberg; Brian S. Rolczynski; Graham B. Griffin; Dmitriy S. Dolzhnikov; Dmitri V. Talapin; Gregory S. Engel
J. Chem. Phys. 140, 084701 (2014)
https://doi.org/10.1063/1.4865832
The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)
J. Chem. Phys. 140, 084702 (2014)
https://doi.org/10.1063/1.4865946
Two charged states of hydrogen on the SrTiO3(001) surface
J. Chem. Phys. 140, 084703 (2014)
https://doi.org/10.1063/1.4866645
Yttrium-dispersed C60 fullerenes as high-capacity hydrogen storage medium
J. Chem. Phys. 140, 084706 (2014)
https://doi.org/10.1063/1.4866642
Polymers and Soft Matter
Interplay between chain stiffness and excluded volume of semiflexible polymers confined in nanochannels
J. Chem. Phys. 140, 084905 (2014)
https://doi.org/10.1063/1.4865965
Twofold reentrant melting in a double-Gaussian fluid
J. Chem. Phys. 140, 084906 (2014)
https://doi.org/10.1063/1.4866897
Biological Molecules and Networks
Activation and deactivation of vibronic channels in intact phycocyanin rods
J. Chem. Phys. 140, 085101 (2014)
https://doi.org/10.1063/1.4866293
Development of morphogen gradient: The role of dimension and discreteness
J. Chem. Phys. 140, 085102 (2014)
https://doi.org/10.1063/1.4866453
Ab initio investigation of the first hydration shell of protonated glycine
J. Chem. Phys. 140, 085103 (2014)
https://doi.org/10.1063/1.4862985