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Physical Chemistry

Exploring a new electrochemical treatment to significantly improve the electrochemical performance of 3D-printed polylactic acid/carbon fibre electrodes

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Theoretical and Computational Chemistry

Autopylot: Pragmatic Excited State Electronic Structure Benchmarking

Gregory Curtin, Madeline Thomas, Elisa Pieri

Theoretical and Computational Chemistry

An Equation-of-Motion Coupled Cluster Singles and Doubles Approach to Auger-Meitner Spectra Based on the One-Center Approximation

Wojciech Skomorowski, Bruno Nunes Cabral Tenorio, Sonia Coriani

Theoretical and Computational Chemistry

Understanding DFT uncertainties for more reliable reactivity predictions by advancing the analysis of error sources

Gergely Laczkó, Imre Pápai, Peter Nagy

Physical Chemistry

Semi-Automated Computational Investigation of the Oxidative Degradation Mechanisms of Bisphenol A in Fenton-Type Processes

Pablo Armando Chacón-Morales, Antonio Fernández-Ramos, Jorge González Rodríguez, María Teresa Moreira Vilar, Emilio Martínez-Núñez, David Ferro-Costas

Chemical Engineering and Industrial Chemistry

XGBoost and Physical-Informed Neural Networks as Surrogate Models for VLE and LLE in PC-SAFT

Yiwen Pang, Zhongwei Ding, Qusheng Li

Theoretical and Computational Chemistry

A DATABASE FOR ORGANIC AND ORGANOMETALLIC COMPOUNDS

Stefan Kuhn, Markus Fischer, Herman Rull, Christophe Farès

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Sanchez-Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau

Theoretical and Computational Chemistry

GoFlow: Efficient Transition State Geometry Prediction with Flow Matching and E(3)-Equivariant Neural Networks

Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos, Maximilian P.-P. Kovar, Esther Heid

Inorganic Chemistry

Metastable Molecular Cocktail of Crystalline and Liquid Difluoroboron β-Diketonate Complexes

Mitsuhiko Morisue, Takeru Asano, Hiroyasu Masunaga, Sono Sasaki, Masashi Nakamura, Yukiyasu Kashiwagi

Theoretical and Computational Chemistry

General reactive machine learning potentials for CHON elements

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Group I tert-Amylates: A Comparative Study in Hydrophosphination Reactions

Diego Javier-Jimenez, Matthew Reuter, Emma Finfer, Gavin Sicard, Rory Waterman

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