Physical Chemistry

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Physical Chemistry

Comparing the Respirable Aerosol Concentrations and Particle Size Distributions Generated by Singing, Speaking and Breathing

Gregson, Watson, Orton, Haddrell, McCarthy, Finnie, Nick Gent, Donaldson, Shah, Calder, Bzdek, Costello, Jonathan Reid

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11 Citations

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Theoretical and Computational Chemistry

Including physics-informed atomization constraints in neural networks for reactive chemistry

Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers

401

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Theoretical and Computational Chemistry

Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials

Umberto Raucci

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Organic Chemistry

Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos

ARTURO LLAMOSÍ FORNÉS, Marcin A. Olejnik, Oksana Danylyuk, Michał Rode, Agnieszka Szumna

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Chemical Engineering and Industrial Chemistry

Evaluating the impact of simulated microgravity of a Random Positioning Machine on the stability of emulsions applying scaling analysis via dimensionless numbers

Svenja Schmidt, Modupe N. Adebowale, Evgeny Rebrov, Ian Fisk, Ni Yang, Maria Saarela, Volker Hessel

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Theoretical and Computational Chemistry

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

Arif Ullah

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Organic Chemistry

Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another

Nozomu Suzuki, Toyoko Suzuki, Hideto Minami

303

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Physical Chemistry

Calculated Magnetic and Geometric Structures of Neutral Copper Oxide Clusters

Chase Rotteger, Hannah Rucker, Madison Sobol, Scott Sayres

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Polymer Science

Directed Message Passing Neural Networks for Accurate Prediction of Polymer-Solvent Interaction Parameters

Huei-Ching Liao, Yen-Hsiang Lin, Chi-How Peng, Yi-Pei Li

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Theoretical and Computational Chemistry

Advancing Density Functional Tight-Binding method for Large Organic Molecules through Equivariant Neural Networks

Leonardo Rafael Medrano Sandonas, Mirela Puleva, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, Alexandre Tkatchenko

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Theoretical and Computational Chemistry

Data-driven discovery of chemical reaction mechanisms from limited concentration profiles

Shun Hayashi

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Materials Chemistry

Sterically Protected π-Electron Systems Enables Efficient, Sunlight-Driven Solid-State Photon Upconversion

Naoyuki Harada, Hayato Shoyama, Nutnicha Boonmong, Kiichi Mizukami, Yuya Watanabe, Pei Zhao, Masahiro Ehara, Yoichi Sasaki, Nobuo Kimizuka

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Physical Chemistry

Bioinspired Design Rules for Flipping across the Lipid Bilayer from Systematic Simulations of Membrane Protein Segments

ByungUk Park, Reid Van Lehn

151

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Physical Chemistry

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Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Most Cited

Comparing the Respirable Aerosol Concentrations and Particle Size Distributions Generated by Singing, Speaking and Breathing

Latest Content Latest Content

Including physics-informed atomization constraints in neural networks for reactive chemistry

Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials

Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos

Evaluating the impact of simulated microgravity of a Random Positioning Machine on the stability of emulsions applying scaling analysis via dimensionless numbers

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another

Calculated Magnetic and Geometric Structures of Neutral Copper Oxide Clusters

Directed Message Passing Neural Networks for Accurate Prediction of Polymer-Solvent Interaction Parameters

Advancing Density Functional Tight-Binding method for Large Organic Molecules through Equivariant Neural Networks

Data-driven discovery of chemical reaction mechanisms from limited concentration profiles

Sterically Protected π-Electron Systems Enables Efficient, Sunlight-Driven Solid-State Photon Upconversion

Bioinspired Design Rules for Flipping across the Lipid Bilayer from Systematic Simulations of Membrane Protein Segments

Latest Content