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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

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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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Physical Chemistry

Working Paper

Quantitative Prediction of Charge Regulation in Oligopeptides

Raju Lunkad, Anastasiia Murmiliuk, Pascal Hebbeker, Milan Boublík, Zdeněk Tošner, Miroslav Štěpánek, Peter Košovan

Version 4 posted 16 November 2020

1,145

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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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Refine Search

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

Quantitative Prediction of Charge Regulation in Oligopeptides

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

41 results in Keywords: Simulation