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Perspective: Found in translation: Quantum chemical tools for grasping
non-covalent interactions
Perspective: Computing (ro-)vibrational spectra of molecules with more than
four atoms
Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis
Theory of attosecond delays in molecular photoionization
PERSPECTIVES
Perspective: Found in translation: Quantum chemical tools for grasping
non-covalent interactions
J. Chem. Phys. 146, 120901 (2017)
https://doi.org/10.1063/1.4978951
Perspective: Computing (ro-)vibrational spectra of molecules with more than
four atoms
J. Chem. Phys. 146, 120902 (2017)
https://doi.org/10.1063/1.4979117
COMMUNICATIONS
Communication: Enthalpy relaxation in a metal-organic zeolite imidazole framework (ZIF-4) glass-former
J. Chem. Phys. 146, 121101 (2017)
https://doi.org/10.1063/1.4979352
ARTICLES
Theoretical Methods and Algorithms
Weakly parametrized Jastrow ansatz for a strongly correlated Bose system
J. Chem. Phys. 146, 124102 (2017)
https://doi.org/10.1063/1.4978707
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
J. Chem. Phys. 146, 124105 (2017)
https://doi.org/10.1063/1.4977994
Eckart ro-vibrational Hamiltonians via the gateway Hamilton operator: Theory and practice
J. Chem. Phys. 146, 124107 (2017)
https://doi.org/10.1063/1.4978686
Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation
J. Chem. Phys. 146, 124108 (2017)
https://doi.org/10.1063/1.4978807
Microscopic derivation of particle-based coarse-grained dynamics: Exact expression for memory function
J. Chem. Phys. 146, 124109 (2017)
https://doi.org/10.1063/1.4978572
Stochastic simulation of reaction-diffusion systems: A fluctuating-hydrodynamics approach
J. Chem. Phys. 146, 124110 (2017)
https://doi.org/10.1063/1.4978775
How Markovian is exciton dynamics in purple bacteria?
J. Chem. Phys. 146, 124113 (2017)
https://doi.org/10.1063/1.4978568
Anharmonic effects in the quantum cluster equilibrium method
J. Chem. Phys. 146, 124114 (2017)
https://doi.org/10.1063/1.4978958
Rapid sampling of stochastic displacements in Brownian dynamics simulations
J. Chem. Phys. 146, 124116 (2017)
https://doi.org/10.1063/1.4978242
A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case
J. Chem. Phys. 146, 124118 (2017)
https://doi.org/10.1063/1.4978895
A terahertz study of taurine: Dispersion correction and mode couplings
J. Chem. Phys. 146, 124119 (2017)
https://doi.org/10.1063/1.4978896
Kinetic energy partition method applied to ground state helium-like atoms
J. Chem. Phys. 146, 124120 (2017)
https://doi.org/10.1063/1.4978897
Effect of partitioning on the convergence properties of the Rayleigh-Schrödinger perturbation series
J. Chem. Phys. 146, 124121 (2017)
https://doi.org/10.1063/1.4978898
Interaction entropy for protein-protein binding
J. Chem. Phys. 146, 124124 (2017)
https://doi.org/10.1063/1.4978893
Multiscale modeling of a rectifying bipolar nanopore: Comparing Poisson-Nernst-Planck to Monte Carlo
J. Chem. Phys. 146, 124125 (2017)
https://doi.org/10.1063/1.4978942
Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis
J. Chem. Phys. 146, 124126 (2017)
https://doi.org/10.1063/1.4978957
Finite-temperature time-dependent variation with multiple Davydov states
J. Chem. Phys. 146, 124127 (2017)
https://doi.org/10.1063/1.4979017
Calculating transition rates from durations of transition paths
J. Chem. Phys. 146, 124128 (2017)
https://doi.org/10.1063/1.4979058
Accurate barrier heights using diffusion Monte Carlo
J. Chem. Phys. 146, 124129 (2017)
https://doi.org/10.1063/1.4979059
Improved accuracy of hybrid atomistic/coarse-grained simulations using reparametrised interactions
J. Chem. Phys. 146, 124131 (2017)
https://doi.org/10.1063/1.4979128
Driven similarity renormalization group: Third-order multireference perturbation theory
J. Chem. Phys. 146, 124132 (2017)
https://doi.org/10.1063/1.4979016
Set-free Markov state model building
J. Chem. Phys. 146, 124133 (2017)
https://doi.org/10.1063/1.4978501
Advanced Experimental Techniques
Dynamics of local magnetization in the eigenbasis of the Bloch-Torrey operator
J. Chem. Phys. 146, 124201 (2017)
https://doi.org/10.1063/1.4978621
Atoms, Molecules, and Clusters
Modelling the matrix shift on the vibrational frequency of ThO by DFT-D3 calculations
J. Chem. Phys. 146, 124301 (2017)
https://doi.org/10.1063/1.4978064
Fragmentation dynamics of meso-tetraphenyl iron (III) porphyrin chloride dication under energy control
J. Chem. Phys. 146, 124302 (2017)
https://doi.org/10.1063/1.4978626
Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction
J. Chem. Phys. 146, 124303 (2017)
https://doi.org/10.1063/1.4978685
Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations
J. Chem. Phys. 146, 124304 (2017)
https://doi.org/10.1063/1.4978283
Theory of attosecond delays in molecular photoionization
J. Chem. Phys. 146, 124306 (2017)
https://doi.org/10.1063/1.4977933
Quantum behavior of water nano-confined in beryl
J. Chem. Phys. 146, 124307 (2017)
https://doi.org/10.1063/1.4978397
Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: An investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy
J. Chem. Phys. 146, 124308 (2017)
https://doi.org/10.1063/1.4977896
Rotationally inelastic collisions of ions with He buffer gas: Computing cross sections and rates
J. Chem. Phys. 146, 124310 (2017)
https://doi.org/10.1063/1.4978475
Laser-induced molecular alignment in the presence of chaotic rotational dynamics
J. Chem. Phys. 146, 124313 (2017)
https://doi.org/10.1063/1.4979061
Liquids, Glasses, and Crystals
Equilibrium and dynamic pleating of a crystalline bonded network
J. Chem. Phys. 146, 124501 (2017)
https://doi.org/10.1063/1.4977855
How closely do many-body potentials describe the structure and dynamics of Cu–Zr glass-forming alloy?
J. Chem. Phys. 146, 124502 (2017)
https://doi.org/10.1063/1.4979125
Nanostructured solvation in mixtures of protic ionic liquids and long-chained alcohols
J. Chem. Phys. 146, 124503 (2017)
https://doi.org/10.1063/1.4978943
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
J. Chem. Phys. 146, 124504 (2017)
https://doi.org/10.1063/1.4979196
Surfaces, Interfaces, and Materials
Epitaxy of oligothiophenes on alkali metal hydrogen phthalates: Simulations and experiments
J. Chem. Phys. 146, 124701 (2017)
https://doi.org/10.1063/1.4978236
Electronic structures of rutile (011)(2 × 1) surfaces: A many-body perturbation theory study
J. Chem. Phys. 146, 124702 (2017)
https://doi.org/10.1063/1.4978793
Solvent fluctuations around solvophobic, solvophilic, and patchy nanostructures and the accompanying solvent mediated interactions
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 124703 (2017)
https://doi.org/10.1063/1.4978352
Non-Fickian diffusion of methanol in mesoporous media: Geometrical restrictions or adsorption-induced?
J. Chem. Phys. 146, 124704 (2017)
https://doi.org/10.1063/1.4978944
Modeling micelle formation and interfacial properties with iSAFT classical density functional theory
J. Chem. Phys. 146, 124705 (2017)
https://doi.org/10.1063/1.4978503
Atomic bonding and electrical potential at metal/oxide interfaces, a first principle study
J. Chem. Phys. 146, 124706 (2017)
https://doi.org/10.1063/1.4979041
Polymers and Soft Matter
Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness
J. Chem. Phys. 146, 124901 (2017)
https://doi.org/10.1063/1.4978678
Quantum-classical calculations of X-ray photoelectron spectra of polymers—Polymethyl methacrylate revisited
J. Chem. Phys. 146, 124902 (2017)
https://doi.org/10.1063/1.4978941
Density functional theory and simulations of colloidal triangular prisms
J. Chem. Phys. 146, 124905 (2017)
https://doi.org/10.1063/1.4978502
Biological Molecules and Networks
Collective hydration dynamics in some amino acid solutions: A combined GHz-THz spectroscopic study
J. Chem. Phys. 146, 125101 (2017)
https://doi.org/10.1063/1.4978900
On the structure and dynamics of water associated with single-supported zwitterionic and anionic membranes
J. Chem. Phys. 146, 125102 (2017)
https://doi.org/10.1063/1.4978677
Multisystem altruistic metadynamics—Well-tempered variant
J. Chem. Phys. 146, 125103 (2017)
https://doi.org/10.1063/1.4978939
