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Catalysis

Working Paper

Photocatalytic Activity of Phosphorene Derivatives: Coverage, Electronic, Optical and Excitonic properties

Srilatha Arra, K. R. Ramya, Rohit Babar, Mukul Kabir

Version 1 posted 18 December 2017

738

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Theoretical and Computational Chemistry

Working Paper

Electron-phonon coupling and polaron mobility in hybrid perovskites from first-principles

Carlo Motta, Stefano Sanvito

Version 1 posted 11 September 2017

1,839

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Nanoscience

Working Paper

Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions

Ellen Sletten, Rachael A. Day, Daniel A. Estabrook, Jessica K. Logan

Version 1 posted 08 September 2017

1,706

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Analytical Chemistry

Working Paper

Ion-Ion interactions affect (re)folding dynamics of ubiquitin ions in the gas phase. Distinct folding intermediates formed via charge-reduction pathways

Jacquelyn R. Jhingree, Perdita E. Barran

Version 1 posted 08 December 2017

554

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Materials Science

Working Paper

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

Katrine Svane, Jessica Bristow, Aron Walsh

Version 1 posted 15 September 2017

722

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Physical Chemistry

Working Paper

An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes

Arpita Yadav, Dasari L V K Prasad, Veejendra Yadav

Version 1 posted 29 December 2017

934

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1

Citations

Theoretical and Computational Chemistry

Working Paper

CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces

Sergio Tosoni, Cequn Li, Philomena Schlexer, Gianfranco Pacchioni

Version 1 posted 07 September 2017

1,554

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular level investigation of the role of peptide interactions in the glyphosate analytics

Ashour A. Ahmed, Peter Gros, Oliver Kühn, Peter Leinweber

Version 1 posted 23 October 2017

808

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Physical Chemistry

Working Paper

Activity enhancement of platinum oxygen-reduction electrocatalysts using ion-beam induced defects

Tetsuya Kimata, Kenta Kakitani, Shunya Yamamoto, Iwao Shimoyama, Daiju Matsumura, Akihiro Iwase, Wei Mao, Tomohiro Kobayashi, Tetsuya Yamaki, Takayuki Terai

Version 1 posted 01 November 2017

615

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Theoretical and Computational Chemistry

Working Paper

Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump

Jana Shen, Zhi Yue, Helen Zgurskaya, Wei Chen

Version 1 posted 16 October 2017

471

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200 results in chemistry in Keywords: chemistry

Photocatalytic Activity of Phosphorene Derivatives: Coverage, Electronic, Optical and Excitonic properties

Electron-phonon coupling and polaron mobility in hybrid perovskites from first-principles

Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions

Ion-Ion interactions affect (re)folding dynamics of ubiquitin ions in the gas phase. Distinct folding intermediates formed via charge-reduction pathways

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes

CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces

Molecular level investigation of the role of peptide interactions in the glyphosate analytics

Activity enhancement of platinum oxygen-reduction electrocatalysts using ion-beam induced defects

Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump

200 results in Keywords: chemistry