Skip Nav Destination
The nature of three-body interactions in DFT: Exchange and polarization effects
Bond dissociation energies of TiSi, ZrSi, HfSi, VSi, NbSi, and TaSi
Terahertz absorption of lysozyme in solution
Novel tilt-curvature coupling in lipid membranes
ARTICLES
Theoretical Methods and Algorithms
Pair 2-electron reduced density matrix theory using localized orbitals
J. Chem. Phys. 147, 084101 (2017)
https://doi.org/10.1063/1.4999423
Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
J. Chem. Phys. 147, 084103 (2017)
https://doi.org/10.1063/1.4995550
Neural network based coupled diabatic potential energy surfaces for reactive scattering
J. Chem. Phys. 147, 084105 (2017)
https://doi.org/10.1063/1.4997995
The nature of three-body interactions in DFT: Exchange and polarization effects
J. Chem. Phys. 147, 084106 (2017)
https://doi.org/10.1063/1.4986291
Ground state in Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity
J. Chem. Phys. 147, 084107 (2017)
https://doi.org/10.1063/1.4986883
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr
J. Chem. Phys. 147, 084108 (2017)
https://doi.org/10.1063/1.4994725
Advanced Experimental Techniques
Depositing nanoparticles on a silicon substrate using a freeze drying technique
J. Chem. Phys. 147, 084201 (2017)
https://doi.org/10.1063/1.4998183
Nuclear magnetic relaxation by the dipolar EMOR mechanism: Multi-spin systems
J. Chem. Phys. 147, 084203 (2017)
https://doi.org/10.1063/1.4991687
Atoms, Molecules, and Clusters
Bond dissociation energies of TiSi, ZrSi, HfSi, VSi, NbSi, and TaSi
J. Chem. Phys. 147, 084301 (2017)
https://doi.org/10.1063/1.4986213
Electronic spectrum of the protonated diacetylene cation (
J. Chem. Phys. 147, 084302 (2017)
https://doi.org/10.1063/1.4990572
Photodissociation dynamics of the ortho- and para-xylyl radicals
J. Chem. Phys. 147, 084303 (2017)
https://doi.org/10.1063/1.4999906
Dissociative recombination of HCl+
J. Chem. Phys. 147, 084304 (2017)
https://doi.org/10.1063/1.5000266
Potential energy and dipole moment surfaces of the triplet states of the O2() O2() complex
J. Chem. Phys. 147, 084306 (2017)
https://doi.org/10.1063/1.4990661
Line-shape theory of the transitions in O2–O2 collision-induced absorption
J. Chem. Phys. 147, 084307 (2017)
https://doi.org/10.1063/1.4990662
A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO2 molecules
J. Chem. Phys. 147, 084308 (2017)
https://doi.org/10.1063/1.4991699
Ab initio potential energy surface and microwave spectra for the H2—HCCCN complex
J. Chem. Phys. 147, 084309 (2017)
https://doi.org/10.1063/1.4999689
Theoretical investigation of intersystem crossing in the cyanonitrene molecule, 1NCN 3NCN
J. Chem. Phys. 147, 084310 (2017)
https://doi.org/10.1063/1.4999788
Liquids, Glasses, and Crystals
The isobaric heat capacity of liquid water at low temperatures and high pressures
J. Chem. Phys. 147, 084501 (2017)
https://doi.org/10.1063/1.4990381
Terahertz absorption of lysozyme in solution
J. Chem. Phys. 147, 084502 (2017)
https://doi.org/10.1063/1.4989641
Delocalization and stretch-bend mixing of the HOH bend in liquid water
J. Chem. Phys. 147, 084503 (2017)
https://doi.org/10.1063/1.4987153
Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations
J. Chem. Phys. 147, 084505 (2017)
https://doi.org/10.1063/1.4989582
Terahertz induced optical birefringence in polar and nonpolar liquids
J. Chem. Phys. 147, 084507 (2017)
https://doi.org/10.1063/1.5000374
A test for the existence of isomorphs in glass-forming materials
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 084508 (2017)
https://doi.org/10.1063/1.4986774
Surfaces, Interfaces, and Materials
Novel tilt-curvature coupling in lipid membranes
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 084702 (2017)
https://doi.org/10.1063/1.4990404
An Ising model for metal-organic frameworks
J. Chem. Phys. 147, 084704 (2017)
https://doi.org/10.1063/1.4998550
Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores
J. Chem. Phys. 147, 084705 (2017)
https://doi.org/10.1063/1.4992001
Effects of Cd vacancies and unconventional spin dynamics in the Dirac semimetal Cd3As2
J. Chem. Phys. 147, 084706 (2017)
https://doi.org/10.1063/1.4999467
Contact angles from Young’s equation in molecular dynamics simulations
J. Chem. Phys. 147, 084708 (2017)
https://doi.org/10.1063/1.4994088
Polymers and Soft Matter
Non-equilibrium surface tension of the vapour-liquid interface of active Lennard-Jones particles
J. Chem. Phys. 147, 084902 (2017)
https://doi.org/10.1063/1.4989764
Molecular dynamics study of the potential of mean force of SDS aggregates
J. Chem. Phys. 147, 084903 (2017)
https://doi.org/10.1063/1.4998549
