Skip Nav Destination
Path-integral calculation of the third dielectric virial coefficient of noble gases
Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons
Issues
EDITORIALS
2020 JCP Emerging Investigator Special Collection
In Special Collection:
2020 JCP Emerging Investigators Special Collection
Michele Ceriotti; Lasse Jensen; David E. Manolopoulos; Todd J. Martinez; Angelos Michaelides; Jennifer P. Ogilvie; David R. Reichman; Qiang Shi; John E. Straub; Carlos Vega; Lai-Sheng Wang; Emily Weiss; Xiaoyang Zhu; Jennifer L. Stein; Tianquan Lian
J. Chem. Phys. 155, 230401 (2021)
https://doi.org/10.1063/5.0078934
PERSPECTIVES
COMMUNICATIONS
Fast quasi-centroid molecular dynamics
J. Chem. Phys. 155, 231101 (2021)
https://doi.org/10.1063/5.0076704
ARTICLES
Theoretical Methods and Algorithms
Path-integral calculation of the third dielectric virial coefficient of noble gases
J. Chem. Phys. 155, 234103 (2021)
https://doi.org/10.1063/5.0077684
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
J. Chem. Phys. 155, 234104 (2021)
https://doi.org/10.1063/5.0072129
Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank
J. Chem. Phys. 155, 234105 (2021)
https://doi.org/10.1063/5.0075412
Simulation of adiabatic quantum computing for molecular ground states
J. Chem. Phys. 155, 234106 (2021)
https://doi.org/10.1063/5.0060124
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods
J. Chem. Phys. 155, 234108 (2021)
https://doi.org/10.1063/5.0071423
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables
J. Chem. Phys. 155, 234109 (2021)
https://doi.org/10.1063/5.0060259
Nonequilibrium self-assembly of multiple stored targets in a dimer-based system
J. Chem. Phys. 155, 234113 (2021)
https://doi.org/10.1063/5.0069161
Advanced Experimental Techniques
Single-particle studies on plasmon enhanced photoluminescence of monolayer MoS2 by gold nanoparticles of different shapes
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 155, 234201 (2021)
https://doi.org/10.1063/5.0073754
High-Q plasmonic nanowire-on-mirror resonators by atomically smooth single-crystalline silver flakes
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 155, 234202 (2021)
https://doi.org/10.1063/5.0074387
Atoms, Molecules, and Clusters
Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 155, 234302 (2021)
https://doi.org/10.1063/5.0076872
Structural rearrangement of Ag60 nanocluster endowing different luminescence performances
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 155, 234303 (2021)
https://doi.org/10.1063/5.0070138
Ultrafast sorting: Excimeric π–π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale
Krishnayan Basuroy; Jose de J. Velazquez-Garcia; Darina Storozhuk; David J. Gosztola; Sreevidya Thekku Veedu; Simone Techert
J. Chem. Phys. 155, 234304 (2021)
https://doi.org/10.1063/5.0072785
Vacuum ultraviolet photoexcitation and photofragment spectroscopic studies of 14N15N between 109000 and 117500 cm−1
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 155, 234305 (2021)
https://doi.org/10.1063/5.0072604
Impact of surface nanostructure and wettability on interfacial ice physics
J. Chem. Phys. 155, 234307 (2021)
https://doi.org/10.1063/5.0069896
Liquids, Glasses, and Crystals
Structural, mechanical, and vibrational properties of particulate physical gels
J. Chem. Phys. 155, 234502 (2021)
https://doi.org/10.1063/5.0072863
Materials, Surfaces, and Interfaces
Modulating optical properties and interfacial electron transfer of CsPbBr3 perovskite nanocrystals via indium ion and chlorine ion co-doping
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 155, 234701 (2021)
https://doi.org/10.1063/5.0076037
A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces
J. Chem. Phys. 155, 234702 (2021)
https://doi.org/10.1063/5.0064515
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy
In Special Collection:
Chemical Imaging
J. Chem. Phys. 155, 234703 (2021)
https://doi.org/10.1063/5.0065496
Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 155, 234704 (2021)
https://doi.org/10.1063/5.0073407
Quantum quench and coherent–incoherent dynamics of Ising chains interacting with dissipative baths
J. Chem. Phys. 155, 234705 (2021)
https://doi.org/10.1063/5.0066891
Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons
In Special Collection:
2021 JCP Emerging Investigators Special Collection
,
JCP Editors' Choice 2021
Alexander S. Bieber; Zachary A. VanOrman; Hayley K. Drozdick; Rachel Weiss; Sarah Wieghold; Lea Nienhaus
J. Chem. Phys. 155, 234706 (2021)
https://doi.org/10.1063/5.0077439
Proton dynamics in water confined at the interface of the graphene–MXene heterostructure
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 234707 (2021)
https://doi.org/10.1063/5.0066835
Polymers and Soft Matter
Correlated escape of active particles across a potential barrier
J. Chem. Phys. 155, 234902 (2021)
https://doi.org/10.1063/5.0074072
Molecular motion activated by residual stress in a glassy polymer thin film
In Special Collection:
Slow Dynamics
J. Chem. Phys. 155, 234903 (2021)
https://doi.org/10.1063/5.0073756
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.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.