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Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model
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Theoretical Methods and Algorithms
Systematic analysis of biomolecular conformational ensembles with PENSA
In Special Collection:
Molecular Dynamics, Methods and Applications 60 Years after Rahman
J. Chem. Phys. 162, 014101 (2025)
https://doi.org/10.1063/5.0235544
Active learning of molecular data for task-specific objectives
J. Chem. Phys. 162, 014103 (2025)
https://doi.org/10.1063/5.0229834
Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model
J. Chem. Phys. 162, 014104 (2025)
https://doi.org/10.1063/5.0243509
Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
J. Chem. Phys. 162, 014107 (2025)
https://doi.org/10.1063/5.0240018
Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
J. Chem. Phys. 162, 014108 (2025)
https://doi.org/10.1063/5.0232518
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
In Special Collection:
Polaritonics for Next Generation Materials
J. Chem. Phys. 162, 014109 (2025)
https://doi.org/10.1063/5.0235584
Observing quantum coherent oscillations in a three-level atom via electromagnetically induced transparency by two-dimensional spectroscopy
In Special Collection:
David Jonas Festschrift
J. Chem. Phys. 162, 014112 (2025)
https://doi.org/10.1063/5.0238336
Solvatochromic charge model of isonitrile probes for investigating hydrogen-bond dynamics with 2DIR spectroscopy
In Special Collection:
David Jonas Festschrift
J. Chem. Phys. 162, 014113 (2025)
https://doi.org/10.1063/5.0242857
Polariton spectra under the collective coupling regime. I. Efficient simulation of linear spectra and quantum dynamics
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 162, 014114 (2025)
https://doi.org/10.1063/5.0243535
Advanced Experimental Techniques
Magic-NOVEL: Suppressing electron–electron coupling effects in pulsed DNP
J. Chem. Phys. 162, 014202 (2025)
https://doi.org/10.1063/5.0241288
Atoms, Molecules, and Clusters
Endohedral vs exohedral boron in C60: Bonding nature and impact on hot-electron relaxation dynamics
J. Chem. Phys. 162, 014301 (2025)
https://doi.org/10.1063/5.0246447
Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons
Amit Daniely; Alon Zamir; Helen R. Eisenberg; Ester Livshits; Elettra Piacentino; Jennifer B. Bergner; Karin I. Öberg; Tamar Stein
J. Chem. Phys. 162, 014303 (2025)
https://doi.org/10.1063/5.0214165
Influence of nonequilibrium vibrational dynamics on spin selectivity in chiral molecular junctions
J. Chem. Phys. 162, 014304 (2025)
https://doi.org/10.1063/5.0235411
Liquids, Glasses, and Crystals
: Simulating water with two molecular states
J. Chem. Phys. 162, 014502 (2025)
https://doi.org/10.1063/5.0247832
Materials, Surfaces, and Interfaces
Surface structure characterization of rubrene(001) single crystal with sum frequency generation spectroscopy and reflection high-energy electron diffraction
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 162, 014701 (2025)
https://doi.org/10.1063/5.0236513
High-throughput computational screening of auxetic two-dimensional metal dichalcogenides and dihalides
J. Chem. Phys. 162, 014703 (2025)
https://doi.org/10.1063/5.0245745
A sum-frequency generation vibrational spectroscopy studies on buried liquid/liquid interfaces of CCl4/[Cnmim][TFSA] (n = 4 and 8) hydrophobic ionic liquids
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 162, 014705 (2025)
https://doi.org/10.1063/5.0237698
Controlling crystal planes of biomass-derived carbon based Mo2C NPs and the electrochemical performance
J. Chem. Phys. 162, 014706 (2025)
https://doi.org/10.1063/5.0247292
Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 162, 014707 (2025)
https://doi.org/10.1063/5.0240099
Polymers and Soft Matter
Loss of structural specificity in 3D genome organization upon viral infection is predicted by polymer physics
In Special Collection:
Chromatin Structure and Dynamics: Recent Advancements
Andrea Fontana; Simona Bianco; Fabrizio Tafuri; Andrea Esposito; Alex Abraham; Mattia Conte; Francesca Vercellone; Florinda Di Pierno; Sumanta Kundu; Sougata Guha; Ciro Di Carluccio; Antonella Prisco; Mario Nicodemi; Andrea M. Chiariello
J. Chem. Phys. 162, 014903 (2025)
https://doi.org/10.1063/5.0243454
A composite hydrogel of porous gold nanorods and gelatin: Nanoscale structure and rheomechanical properties
J. Chem. Phys. 162, 014904 (2025)
https://doi.org/10.1063/5.0238568
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.