Search

Physical Chemistry

Working Paper

General Cluster Sorption Isotherm

Christoph Buttersack

Version 1 posted 06 April 2020

606

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Structure-Based Virtual Screening of Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) as Endocrine Disruptors of Androgen Receptor Activity Using Molecular Docking and Machine Learning

Azhagiya Singam Ettayapuram Ramaprasad, Phum Tachachartvanich, Denis Fourches, Anatoly Soshilov, Jennifer C.Y. Hsieh, Michele La merrill, Martyn T. Smith, Kathleen A. Durkin

Version 1 posted 24 February 2020

692

Downloads

Analytical Chemistry

Working Paper

Experimental and Computational Study on the Inclusion Complexes of β-Cyclodextrin with Selected Food Phenolic Compounds

Tuba Simsek, Senay Simsek, Christian Mayer, Bakhtiyor Rasulev

Version 2 posted 05 April 2019

1,486

Downloads

Theoretical and Computational Chemistry

Working Paper

On the Estimation of the Molecular Inaccessible Volume and the Molecular Accessible Surface of a Ligand in Protein Ligand Systems

Konstantinos Konstantinidis, Ioannis Karakasiliοtis, Kostas Anagnostopoulos, Georgios Boulougouris

Version 2 posted 07 May 2021

558

Downloads

Energy

Working Paper

Mesoscopic Model of Extrusion during Solvent-Free Li-Ion Battery Electrode Manufacturing

Brayan Paredes-Goyes, Franco Zanotto, Victor Boudeville, Sylvie Grugeon, Loic Dupont, Alejandro A. Franco

Version 1 posted 03 August 2023

337

Downloads

Organic Chemistry

Working Paper

An Automated Dual Modeling Approach to Accelerate Reaction Analysis and Optimization

Peter Sagmeister, Lukas Melnizky, Jason Williams, C. Oliver Kappe

Version 1 posted 05 March 2024

420

Downloads

Catalysis

Working Paper

Exploring mesoscopic mass transport effects on electrocatalytic selectivity

Hendrik H. Heenen, Hemanth S. Pillai, Karsten Reuter, Vanessa Jane Bukas

Version 1 posted 28 December 2023

382

Downloads

Polymer Science

Working Paper

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

Didac Martí, Rémi Pétuya, Emanuele Bosoni, Anne-Claude Dublanchet, Stephan Mohr, Fabien Léonforte

Version 1 posted 13 December 2023

544

Downloads

Theoretical and Computational Chemistry

Working Paper

BuildAMol: A versatile Python toolkit for fragment-based molecular design

Noah Kleinschmidt, Thomas Lemmin

Version 1 posted 01 July 2024

164

Downloads

Materials Chemistry

Review

Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: a review

Viktor Vanoppen, Diethelm Johannsmann, Xu Hou, Jens Sjölund, Peter Broqvist, Erik J. Berg

Version 1 posted 07 March 2024

310

Downloads

Refine Search

26 results in modeling in Keywords: modeling

General Cluster Sorption Isotherm

Structure-Based Virtual Screening of Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) as Endocrine Disruptors of Androgen Receptor Activity Using Molecular Docking and Machine Learning

Experimental and Computational Study on the Inclusion Complexes of β-Cyclodextrin with Selected Food Phenolic Compounds

On the Estimation of the Molecular Inaccessible Volume and the Molecular Accessible Surface of a Ligand in Protein Ligand Systems

Mesoscopic Model of Extrusion during Solvent-Free Li-Ion Battery Electrode Manufacturing

An Automated Dual Modeling Approach to Accelerate Reaction Analysis and Optimization

Exploring mesoscopic mass transport effects on electrocatalytic selectivity

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

BuildAMol: A versatile Python toolkit for fragment-based molecular design

Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: a review

26 results in Keywords: modeling