Theoretical and Computational Chemistry

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Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

10,460

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56 Citations

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Materials Chemistry

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

Aaron Finney, Matteo Salvalaglio

642

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Theoretical and Computational Chemistry

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Riley Hickman, Matteo Aldeghi, Alán Aspuru-Guzik

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Theoretical and Computational Chemistry

Cavity Quantum Electrodynamics Enables para- and ortho- Bromination of Nitrobenzene

Braden Weight, Daniel Weix, Zachary Tonzetich, Todd Krauss, Pengfei Huo

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Physical Chemistry

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Florian Dietrich, Xavier Rosas Advincula, Gianpaolo Gobbo, Michael Bellucci, Matteo Salvalaglio

544

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Theoretical and Computational Chemistry

Thermodynamic and kinetic selection in evolving chemical mixtures

Pau Capera-Aragones, Kavita Matange, Vahab Rajaei, Loren Dean Williams, Moran Frenkel Pinter

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Polymer Science

Coarse-Grained Model-Assisted Design of Optimized Polymer Prodrug Nanoparticles: A Combined Theoretical and Experimental Study

Ping Gao, Tâp Ha-Duong, Julien Nicolas

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Theoretical and Computational Chemistry

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Ivan Vaskan, Veronika Dimitreva, Maxim Petoukhov, Eleonora Shtykova, Nicolai Bovin, Alexander Tuzikov, Marina Tretyak, Vladimir Oleinikov, Anton Zalygin

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Theoretical and Computational Chemistry

Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

Jonathan Antle, Michael Larock, Zackary Falls, Carla Ng, Ekin Atilla-Gokcumen, Diana Aga, Scott Simpson

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Theoretical and Computational Chemistry

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Gehan A. Ranepura, Junjun Mao, Josh V. Vermaas, Jimin Wang, Christopher J. Gisriel, Rongmei Wei, Jose Ortiz-Soto, MD Raihan Uddin, Muhamed Amin, Gary W. Brudvig, Marilyn R. Gunner

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Physical Chemistry

Minimal coarse-grained models of polar solvent for electrolytes: Stockmayer versus dumbbell

Xinqiang Liu, Xian Kong

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Theoretical and Computational Chemistry

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

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Catalysis

The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)

Luigi Bonati, Daniela Polino, Cristina Pizzolitto, Pierdomenico Biasi, Rene Eckert, Stephan Reitmeier, Robert Schlögl, Michele Parrinello

622

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Theoretical and Computational Chemistry

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Molecular Sonification for Molecule to Music Information Transfer

Most Cited

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Latest Content Latest Content

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Cavity Quantum Electrodynamics Enables para- and ortho- Bromination of Nitrobenzene

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Thermodynamic and kinetic selection in evolving chemical mixtures

Coarse-Grained Model-Assisted Design of Optimized Polymer Prodrug Nanoparticles: A Combined Theoretical and Experimental Study

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Minimal coarse-grained models of polar solvent for electrolytes: Stockmayer versus dumbbell

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)

Latest Content