Search

Biological and Medicinal Chemistry

Working Paper

Would It Be Possible to Stabilize Prefusion SARS-COV-2 Spikes with Ligands?

Lorenzo, M.M., Rafael Blasco, Julio Coll

Version 2 posted 09 June 2021

587

Downloads

Theoretical and Computational Chemistry

Working Paper

Computational Screening of Photodynamics of Transition-Metal Complexes

Nóra Kovács, Patrick Zobel

Version 1 posted 03 October 2023

133

Downloads

Energy

Working Paper

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Johannes Döhn, Axel Gross

Version 1 posted 21 September 2023

169

Downloads

1

Citations

Organic Chemistry

Working Paper

Computational Screening for Nested Organic Cage Complexes

Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim Jelfs

Version 1 posted 25 July 2019

565

Downloads

Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,103

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

Akash Vanzara, Saloni Ambasana, Swati Patel, Vishal Patel, Hardik Soni, Vikram Trivedi

Version 2 posted 03 January 2024

283

Downloads

Theoretical and Computational Chemistry

Working Paper

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Andrea Hamza, Flóra Boróka Németh, Ádám Madarász, Anton Nechaev, Petri Pihko, Pekka Peljo, Imre Pápai

Version 1 posted 27 March 2023

169

Downloads

Energy

Working Paper

Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Chuhong Wang, Koutarou Aoyagi, Tim Mueller

Version 2 posted 29 September 2021

1,130

Downloads

Theoretical and Computational Chemistry

Working Paper

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Clemence Corminboeuf

Version 2 posted 27 April 2020

893

Downloads

Theoretical and Computational Chemistry

Working Paper

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

651

Downloads

Refine Search

18 results in computational screening in Keywords: computational screening

Would It Be Possible to Stabilize Prefusion SARS-COV-2 Spikes with Ligands?

Computational Screening of Photodynamics of Transition-Metal Complexes

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Computational Screening for Nested Organic Cage Complexes

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

18 results in Keywords: computational screening