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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

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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

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Inorganic Chemistry

Working Paper

A combined experimental and computational exploration of heteroleptic cis-Pd2L2L’2 coordination cages through geometric complementarity

Andrew Tarzia, Wentao Shan, Victor Posligua, Cameron Cox, Louise Male, Benjamin Egleston, Rebecca Greenaway, Kim Jelfs, James Lewis

Version 1 posted 05 September 2024

198

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Energy

Working Paper

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

Johannes Döhn, Axel Gross

Version 1 posted 21 September 2023

169

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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

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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

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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

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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

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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

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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

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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

A combined experimental and computational exploration of heteroleptic cis-Pd2L2L’2 coordination cages through geometric complementarity

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

18 results in Keywords: Computational Screening