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2024 JCP Emerging Investigators Special Collection

The 2024 JCP Emerging Investigators Special Collection is a highly selective collection of JCP papers by emerging investigators encompassing the entire scope of the journal. The papers accepted into the collection are considered for one of two Best Paper by an Emerging Investigator Awards.

Polymers and Soft Matter

Single-file diffusion of active Brownian particles

Akinlade Akintunde; Parvin Bayati; Hyeongjoo Row; Stewart A. Mallory

https://doi.org/10.1063/5.0248772

Theoretical Methods and Algorithms

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

M. Mendolicchio; V. Barone

https://doi.org/10.1063/5.0252006

Liquids, Glasses, and Crystals

Impact of carbon dioxide loading on the thermal conductivity of metal organic frameworks

Sandip Thakur; Ashutosh Giri

https://doi.org/10.1063/5.0252904

Materials, Surfaces, and Interfaces

The role of electron affinity in electrochemical anion adsorption on metals

Kiernan Corrigan; Ian T. McCrum

https://doi.org/10.1063/5.0256136

Theoretical Methods and Algorithms

Spontaneous single-molecule dissociation in infrared nanocavities

Johan F. Triana; Felipe Herrera

https://doi.org/10.1063/5.0247008

Theoretical Methods and Algorithms

A theoretical model of gas diffusivity in graphene nanochannels

Runfeng Zhou; Rui Wang; Tianyu Wu; Qiyuan Wang; Chengzhen Sun

https://doi.org/10.1063/5.0251329

Theoretical Methods and Algorithms

Numerically stable resonating Hartree–Fock

Ericka Roy Miller; Shane M. Parker

https://doi.org/10.1063/5.0246790

Theoretical Methods and Algorithms

Function domains and the universal matrix functional of multi-state density functional theory

Yangyi Lu; Jiali Gao

https://doi.org/10.1063/5.0249583

COMMUNICATIONS

Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation

Srijan Bhattacharyya; Thomas Sayer; Andrés Montoya-Castillo

https://doi.org/10.1063/5.0249145

Theoretical Methods and Algorithms

Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

Tamoghna Mukhopadhyay; Sudipta Chakraborty; Somesh Chamoli; Malaya K. Nayak; Achintya Kumar Dutta

https://doi.org/10.1063/5.0229955

Theoretical Methods and Algorithms

Developing orbital-dependent corrections for the non-additive kinetic energy in subsystem density functional theory

Larissa Sophie Eitelhuber; Denis G. Artiukhin

https://doi.org/10.1063/5.0241361

Atoms, Molecules, and Clusters

Nature and stability of the chemical bond in H₃C–XH_n (XH_n = CH₃, NH₂, OH, F, Cl, Br, I)

Pascal Vermeeren; F. Matthias Bickelhaupt

https://doi.org/10.1063/5.0245218

Atoms, Molecules, and Clusters

Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy

Thusitha S. Jayasekara; Cadence Miller; Dinesh Marasinghe; Michael J. Carrillo; Mitchell Swann; Michael J. Tubergen; Isabelle Kleiner; Ranil M. Gurusinghe

https://doi.org/10.1063/5.0238251

COMMUNICATIONS