Volume 4(3); 2024 May 22

Perspective

My Vision of Electric-Field-Aided Chemistry in 2050

Sason Shaik

ACS Phys Chem Au. 2024 May 22; 4(3): 191–201. Published online 2024 Feb 1. doi: 10.1021/acsphyschemau.3c00064

PMCID:: PMC11117677

Abstract Article PDF–4.4M

A Vision for the Future of Multiscale Modeling

Matteo Capone, Marco Romanelli, Davide Castaldo, Giovanni Parolin, Alessandro Bello, Gabriel Gil, Mirko Vanzan

ACS Phys Chem Au. 2024 May 22; 4(3): 202–225. Published online 2024 Mar 4. doi: 10.1021/acsphyschemau.3c00080

PMCID:: PMC11117712

Abstract Article PDF–8.5M

Quantum Molecular Devices

Ronnie Kosloff

ACS Phys Chem Au. 2024 May 22; 4(3): 226–231. Published online 2024 Feb 26. doi: 10.1021/acsphyschemau.3c00077

PMCID:: PMC11117685

Abstract Article PDF–6.5M

The Potential of Neural Network Potentials

Timothy T. Duignan

ACS Phys Chem Au. 2024 May 22; 4(3): 232–241. Published online 2024 Mar 21. doi: 10.1021/acsphyschemau.4c00004

PMCID:: PMC11117678

Abstract Article PDF–5.0M

Letter

In-Flow Heterogeneous Triplet–Triplet Annihilation Upconversion

Jorge Castellanos-Soriano, Francisco Garnes-Portolés, M. Consuelo Jiménez, Antonio Leyva-Pérez, Raúl Pérez-Ruiz

ACS Phys Chem Au. 2024 May 22; 4(3): 242–246. Published online 2024 Mar 12. doi: 10.1021/acsphyschemau.3c00062

PMCID:: PMC11117689

Abstract Article PDF–2.3M

Articles

Accurate Enthalpies of Formation for PFAS from First-Principles: Combining Different Levels of Theory in a Generalized Thermochemical Hierarchy

Kento Abeywardane, C. Franklin Goldsmith

ACS Phys Chem Au. 2024 May 22; 4(3): 247–258. Published online 2024 Feb 27. doi: 10.1021/acsphyschemau.3c00056

PMCID:: PMC11117692

Abstract Article PDF–2.3M

Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters

Guilian Luchini, Robert S. Paton

ACS Phys Chem Au. 2024 May 22; 4(3): 259–267. Published online 2024 Feb 6. doi: 10.1021/acsphyschemau.3c00045

PMCID:: PMC11117679

Abstract Article PDF–3.1M

Raman Spectroscopic Insights of Phase-Separated Insulin Aggregates

Sandip Dolui, Anupam Roy, Uttam Pal, Shubham Kundu, Esha Pandit, Bhisma N Ratha, Ranit Pariary, Achintya Saha, Anirban Bhunia, Nakul C. Maiti

ACS Phys Chem Au. 2024 May 22; 4(3): 268–280. Published online 2024 Feb 15. doi: 10.1021/acsphyschemau.3c00065

PMCID:: PMC11117687

Abstract Article PDF–6.5M

Unraveling the Stability of Layered Intercalation Compounds through First-Principles Calculations: Establishing a Linear Free Energy Relationship with Aqueous Ions

Naoto Kawaguchi, Kiyou Shibata, Teruyasu Mizoguchi

ACS Phys Chem Au. 2024 May 22; 4(3): 281–291. Published online 2024 Mar 7. doi: 10.1021/acsphyschemau.3c00063

PMCID:: PMC11117722

Abstract Article PDF–4.7M

Articles from ACS Physical Chemistry Au are provided here courtesy of American Chemical Society