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Programmable phase behavior in fluids with designable interactions
Simultaneous refinement of molecular dynamics ensembles and forward models using experimental data
Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality
Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2
EDITORIALS
Memory formation
In Special Collection:
Memory Formation
J. Chem. Phys. 158, 210401 (2023)
https://doi.org/10.1063/5.0156354
COMMUNICATIONS
Tree tensor network state approach for solving hierarchical equations of motion
J. Chem. Phys. 158, 211102 (2023)
https://doi.org/10.1063/5.0153870
Stable and scalable computation of state visitation probabilities in finite Markov chains
J. Chem. Phys. 158, 211103 (2023)
https://doi.org/10.1063/5.0154772
A geminal theory based on the generalized electron pairing
J. Chem. Phys. 158, 211104 (2023)
https://doi.org/10.1063/5.0152555
ARTICLES
Theoretical Methods and Algorithms
Stochastic models of free-molecular nanopore flows
J. Chem. Phys. 158, 214101 (2023)
https://doi.org/10.1063/5.0148289
Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
J. Chem. Phys. 158, 214103 (2023)
https://doi.org/10.1063/5.0154201
The Grassmann interpolation method for spin-unrestricted open-shell systems
J. Chem. Phys. 158, 214104 (2023)
https://doi.org/10.1063/5.0153440
Site-selective heat current analysis of α-helical protein with linear-homopolymer-like model
J. Chem. Phys. 158, 214105 (2023)
https://doi.org/10.1063/5.0149362
Transcorrelated coupled cluster methods. II. Molecular systems
J. Chem. Phys. 158, 214106 (2023)
https://doi.org/10.1063/5.0151412
Understanding the sources of error in MBAR through asymptotic analysis
J. Chem. Phys. 158, 214107 (2023)
https://doi.org/10.1063/5.0147243
Refining and relating fundamentals of functional theory
J. Chem. Phys. 158, 214108 (2023)
https://doi.org/10.1063/5.0143657
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 158, 214109 (2023)
https://doi.org/10.1063/5.0148650
Diffusion-controlled reactions with non-Markovian binding/unbinding kinetics
J. Chem. Phys. 158, 214111 (2023)
https://doi.org/10.1063/5.0146512
Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional
J. Chem. Phys. 158, 214112 (2023)
https://doi.org/10.1063/5.0146167
Relating the artificial chemotaxis of catalysts to a gradient descent of the free energy
J. Chem. Phys. 158, 214113 (2023)
https://doi.org/10.1063/5.0131550
Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 214116 (2023)
https://doi.org/10.1063/5.0151122
Coarse-grained dynamics of transiently bound fast linkers
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 214117 (2023)
https://doi.org/10.1063/5.0139036
Programmable phase behavior in fluids with designable interactions
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 214118 (2023)
https://doi.org/10.1063/5.0147211
Simultaneous refinement of molecular dynamics ensembles and forward models using experimental data
J. Chem. Phys. 158, 214120 (2023)
https://doi.org/10.1063/5.0151163
Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 158, 214121 (2023)
https://doi.org/10.1063/5.0148064
Geometric phase in coupled cluster theory
J. Chem. Phys. 158, 214122 (2023)
https://doi.org/10.1063/5.0151856
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 214301 (2023)
https://doi.org/10.1063/5.0151266
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 214302 (2023)
https://doi.org/10.1063/5.0147025
Systematic investigation of coupling between symmetric and antisymmetric stretches of D2O in CHCl3 by 2D IR
In Special Collection:
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 214303 (2023)
https://doi.org/10.1063/5.0142700
Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study
J. Chem. Phys. 158, 214305 (2023)
https://doi.org/10.1063/5.0153538
Metastability and fragmentation of the OCS3+ states produced by S 2p double Auger decay
J. Chem. Phys. 158, 214306 (2023)
https://doi.org/10.1063/5.0156138
Liquids, Glasses, and Crystals
Disordering two-dimensional magnet-particle configurations using bidispersity
J. Chem. Phys. 158, 214501 (2023)
https://doi.org/10.1063/5.0149803
Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 214502 (2023)
https://doi.org/10.1063/5.0147052
Nonequilibrium mixture dynamics: A model for mobilities and its consequences
J. Chem. Phys. 158, 214504 (2023)
https://doi.org/10.1063/5.0147206
Materials, Surfaces, and Interfaces
Mapping fluid structuration to flow enhancement in nanofluidic channels
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 214701 (2023)
https://doi.org/10.1063/5.0140765
Beyond independent error assumptions in large GNN atomistic models
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 214702 (2023)
https://doi.org/10.1063/5.0151159
CO2 reduction on adatom decorated platinum stepped surfaces
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 214703 (2023)
https://doi.org/10.1063/5.0147195
Spin-velocity locking in a helical chain of atomic p± orbitals
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 158, 214705 (2023)
https://doi.org/10.1063/5.0152103
Room-temperature synthesis of 2D-Ti3C2Tx nano-sheets by organic base treatment
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 214706 (2023)
https://doi.org/10.1063/5.0146821
Raman scattering spectra of boron imidazolate frameworks containing different magnetic ions
J. Chem. Phys. 158, 214707 (2023)
https://doi.org/10.1063/5.0152070
Exploring the water capture efficiency of covalently attached liquid-like surfaces
In Special Collection:
Chemical Physics of Controlled Wettability and Super Surfaces
J. Chem. Phys. 158, 214708 (2023)
https://doi.org/10.1063/5.0146847
Electric double layer contribution to sum frequency generation signal from Au electrode
J. Chem. Phys. 158, 214709 (2023)
https://doi.org/10.1063/5.0151776
Polymers and Soft Matter
Nonsolvent-induced phase separation inside liquid droplets
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 214903 (2023)
https://doi.org/10.1063/5.0143928
Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study
J. Chem. Phys. 158, 214904 (2023)
https://doi.org/10.1063/5.0145205
Impact of bending stiffness on ground-state conformations for semiflexible polymers
J. Chem. Phys. 158, 214905 (2023)
https://doi.org/10.1063/5.0152079
Anionic surfactant solutions under shear using dissipative particle dynamics
J. Chem. Phys. 158, 214906 (2023)
https://doi.org/10.1063/5.0152673
Biological Molecules and Networks
Disease mutations and phosphorylation alter the allosteric pathways involved in autoinhibition of protein phosphatase 2A
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 215101 (2023)
https://doi.org/10.1063/5.0150272
Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 215102 (2023)
https://doi.org/10.1063/5.0137654
MDiGest: A Python package for describing allostery from molecular dynamics simulations
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 215103 (2023)
https://doi.org/10.1063/5.0140453
LETTERS TO THE EDITOR
Notes
On melting of Boltzmann system of quantum hard spheres
J. Chem. Phys. 158, 216101 (2023)
https://doi.org/10.1063/5.0153205
