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Roadmap on Data-Centric Materials Science

Matthias Scheffler, Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R. Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao

Version 4 posted 01 March 2024

1,840

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1

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Physical Chemistry

Working Paper

Endergonic synthesis of Diels-Alder adducts enables non-equilibrium adaptive behaviors in chemical reaction networks

Shaymaa Al Shehimy, Hai-Dang Le, Simone Di Noja, Shuntaro Amano, Luca Monari, Giulio Ragazzon

Version 1 posted 29 January 2024

735

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3

Citations

Analytical Chemistry

Working Paper

Synthetic Protein-to-DNA Input Exchange for Protease Activity Detection Using CRISPR-Cas12a

Luca Capelli, Federica Pedrini, Andrea C. Di Pede, Neda Bagheri, Simone Fortunati, Marco Giannetto, Monica Mattarozzi, Roberto Corradini, Alessandro Porchetta, Alessandro Bertucci

Version 2 posted 29 November 2023

538

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Catalysis

Working Paper

Electrocatalytic enhancement of CO methanation at the metal-electrolyte interface studied by in situ X-ray photoelectron spectroscopy

Christoph Walter Thurner, Leander Haug, Daniel Winkler, Christoph Griesser, Leitner Matthias, Toni Moser, Daniel Werner, Marco Thaler, Lucas Andreas Scheibel, Thomas Götsch, Emilia Carbonio, Julia Kunze-Liebhäuser, Engelbert Portenkirchner, Simon Penner, Bernhard Klötzer

Version 3 posted 10 August 2023

262

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Chemical Engineering and Industrial Chemistry

Working Paper

How much can novel solid sorbents reduce the cost of post-combustion CO2 capture? A techno-economic investigation on the cost limits of pressure-vacuum swing adsorption

Sai Gokul Subraveti, Simon Roussanaly, Rahul Anantharaman, Luca Riboldi, Arvind Rajendran

Version 2 posted 13 September 2021

776

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

2,114

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1

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Nanoscience

Working Paper

Alloy CsCdxPb1-xBr3 Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission

Muhammad Imran, Julien Ramade, Francesco Di Stasio, Manuela De Franco, Joka Buha, Sandra Van Aert, Luca Goldoni, Simone Lauciello, Mirko Prato, Ivan Infante, Sara Bals, Liberato Manna

Version 1 posted 24 August 2020

976

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Inorganic Chemistry

Working Paper

Structure and transport properties in the pseudo-binary phase system Li4SiS4 – Li4SnS4

Lucas G. Balzat, Yan Li, Sascha Dums, Igor Moudrakovski, Kristina Gjorgjevikj, Armin Schulz, Yuheng Li, Simon Krause, Pieremanuele Canepa, Bettina V. Lotsch

Version 1 posted 14 February 2025

259

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Organic Chemistry

Working Paper

A Radical Strategy to the Synthesis of Bicyclo[1.1.1]pentyl C−Glycosides

Giulio Goti, Alessia Marrese, Simone Baldon, Patricia Gómez Roibás, Giorgio Pelosi, Andrea Sartorel, Luca Dell'Amico

Version 1 posted 21 March 2025

549

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Materials Chemistry

Working Paper

Understanding the Role of Hydroxyl Functionalization in Linear Poly(ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2

Anthony J. Varni, Lucas S. Thigpen, Marcos F. Calegari Andrade, Maxwell A. T. Marple, Elwin Hunter-Sellars, Amitesh Maiti, Sichi Li, Simon H. Pang

Version 1 posted 07 November 2024

266

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12 results in Simon Lucas in Authors: Simon Lucas

Roadmap on Data-Centric Materials Science

Endergonic synthesis of Diels-Alder adducts enables non-equilibrium adaptive behaviors in chemical reaction networks

Synthetic Protein-to-DNA Input Exchange for Protease Activity Detection Using CRISPR-Cas12a

Electrocatalytic enhancement of CO methanation at the metal-electrolyte interface studied by in situ X-ray photoelectron spectroscopy

How much can novel solid sorbents reduce the cost of post-combustion CO2 capture? A techno-economic investigation on the cost limits of pressure-vacuum swing adsorption

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Alloy CsCdxPb1-xBr3 Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission

Structure and transport properties in the pseudo-binary phase system Li4SiS4 – Li4SnS4

A Radical Strategy to the Synthesis of Bicyclo[1.1.1]pentyl C−Glycosides

Understanding the Role of Hydroxyl Functionalization in Linear Poly(ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2

12 results in Authors: Simon Lucas