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Theoretical and Computational Chemistry

Working Paper

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Edward Pyzer-Knapp, Graeme Day, Linjiang Chen, Andrew I. Cooper

Version 1 posted 30 September 2020

526

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Steady-State Simulation of the Counter Current Liquid-Liquid Ex-Traction: Trimetozine Synthesis as a Case Study

Zied Hosni, Ian Houson, Brahim Benyahia, Alastair Florence

Version 1 posted 19 August 2019

610

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Theoretical and Computational Chemistry

Working Paper

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Zoe Cournia, Dimitris Dellis, Alexios Chatzigoulas, konstantina karathanou

Version 1 posted 15 October 2018

1,639

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Analytical Chemistry

Working Paper

Practical Implications of Using a Solid Electrolyte in Batteries with Sodium Anode: A Combined X-ray Tomography and Model-based Study

Ronja Haas, Constantin Pompe, Markus Osenberg, André Hilger, Ingo Manke, Boris Mogwitz, Urmimala Maitra, Daniel Langsdorf, Daniel Schröder

Version 1 posted 07 February 2019

781

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Theoretical and Computational Chemistry

Working Paper

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Amanda Li, Michael Gilson

Version 1 posted 05 February 2018

1,043

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Physical Chemistry

Working Paper

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Peter Banks, Luke burgess, Michael Ruggiero

Version 1 posted 24 December 2020

491

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Computational design of ACE2-based short peptide inhibitors of SARS-CoV-2

Yanxiao Han, Petr Kral

Version 1 posted 04 April 2020

1,694

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1

Citations

Physical Chemistry

Working Paper

Conformality of atomic layer deposition in microchannels: impact of process parameters on the simulated thickness profile

Jihong Yim, Emma Verkama, Jorge Velasco, Karsten Arts, Riikka Puurunen

Version 3 posted 07 March 2022

421

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Inorganic Chemistry

Working Paper

Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants

Enric Petrus, Carles Bo

Version 1 posted 25 March 2021

289

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Catalysis

Working Paper

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn

Version 2 posted 04 May 2020

757

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41 results in simulation in Keywords: simulation

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Steady-State Simulation of the Counter Current Liquid-Liquid Ex-Traction: Trimetozine Synthesis as a Case Study

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Practical Implications of Using a Solid Electrolyte in Batteries with Sodium Anode: A Combined X-ray Tomography and Model-based Study

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Computational design of ACE2-based short peptide inhibitors of SARS-CoV-2

Conformality of atomic layer deposition in microchannels: impact of process parameters on the simulated thickness profile

Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

41 results in Keywords: simulation