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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part I, General Formalism

Yuhong Liu, Anthony Dutoi

Version 2 posted 28 August 2017

1,155

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1

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Nanoscience

Working Paper

First Nano-Infrared Spectroscopy and Imaging Measurements of Single Phospholipid Bilayers

Adrian Cernescu, Michał Szuwarzyński, Urszula Kwolek, Karol Wolski, Paweł Wydro, Mariusz Kepczynski, Magdalena Wytrwał-Sarna, Szczepan Zapotoczny, Maria Nowakowska, Luca Quaroni

Version 2 posted 26 February 2018

1,105

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Nanoscience

Working Paper

Nanowire Transfer Enabled by Incomplete Wetting and Mechanical Tearing for Low-Cost Flexible Bactericidal Surfaces withMulti-Scale Superhydrophobicity

ABINASH TRIPATHY, ARVIND KUMAR, SYAMA SREEDHARAN, GIRISH MURALIDHARAN, AMITAVA PRAMANIK, DIPANKAR NANDI, PROSENJIT SEN

Version 1 posted 05 December 2017

592

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Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version 1 posted 04 October 2018

1,568

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Catalysis

Review

An anthropocene-framed transdisciplinary dialog at the chemistry-energy nexus

Mathieu S. Prévot, Valeria Finelli, Xavier Carrier, Gabriele Deplano, Margherita Cavallo, Elsje Alessandra Quadrelli, Juliette Michel, Marie-Hélène Pietraru, Clément Camp, Giulia Forghieri, Anna Gagliardi, Sebastian Seidel, Antoine Missemer, Bertrand Reuillard, Barbara Centrella, Silvia Bordiga, María Grace Salamanca González, Vincent Artero, Keanu V. A. Birkelbach, Niklas von Wolff

Version 1 posted 08 January 2024

551

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1

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Materials Chemistry

Working Paper

Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

Julian Beßner, Stefanie E. Bogenrieder, Robert Neuhoff, Björn Kirchhoff, Timo Jacob

Version 1 posted 21 February 2024

242

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1

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Chemical Education

Working Paper

Analysis of Over 1,600 Chemistry YouTube Channels from 2005 to 2023

Scott Gardner, Gabriela Bezati, Tristen Godfrey, Katie Baird, Usamah Bilal, Emma Loudon, Rhona Young, Lewis Edward MacKenzie

Version 3 posted 20 September 2024

878

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Theoretical and Computational Chemistry

Working Paper

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Jimmy Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen

Version 1 posted 27 September 2017

671

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Polymer Science

Working Paper

Poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s by controlled partial reduction of poly(2-ethyl-2-oxazoline)

Maria Pfister, Annemarie Ringhand, Corinna Fetsch, Robert Luxenhofer

Version 1 posted 16 January 2018

938

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Theoretical and Computational Chemistry

Working Paper

An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor

fenglai liu, Jing Kong

Version 2 posted 12 January 2018

1,053

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204 results in Chemistry in Keywords: Chemistry

Excitonic Coupled-cluster Theory: Part I, General Formalism

First Nano-Infrared Spectroscopy and Imaging Measurements of Single Phospholipid Bilayers

Nanowire Transfer Enabled by Incomplete Wetting and Mechanical Tearing for Low-Cost Flexible Bactericidal Surfaces withMulti-Scale Superhydrophobicity

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

An anthropocene-framed transdisciplinary dialog at the chemistry-energy nexus

Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

Analysis of Over 1,600 Chemistry YouTube Channels from 2005 to 2023

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s by controlled partial reduction of poly(2-ethyl-2-oxazoline)

An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor

204 results in Keywords: Chemistry