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Efficient epoxidation over dinuclear sites in titanium silicalite-1
Efficient epoxidation over dinuclear sites in titanium silicalite-1
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Efficient epoxidation over dinuclear sites in titanium silicalite-1

Gordon, Christopher P ; Engler, Hauke ; Tragl, Amadeus Samuel ; Plodinec, Milivoj ; Lunkenbein, Thomas ; Berkessel, Albrecht ; Teles, Joaquim Henrique ; Parvulescu, Andrei-Nicolae ; Copéret, Christophe

Nature (London), 2020-10, Vol.586 (7831), p.708-713 [Periódico revisado por pares]

England: Nature Publishing Group

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2
Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts
Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts
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Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts

Bennia, Seif ; Milad, Rim ; Messaoudi, Sabri ; de Person, Marine ; Moussa, Fathi ; Abderrabba, Manef ; Merlet, Denis Shahid, Mohammad

PloS one, 2018-11, Vol.13 (11), p.e0207635 [Periódico revisado por pares]

United States: Public Library of Science

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3
Molecular-Simulation-Inspired Synthesis of [6]-Prismane via Photoisomerisation of Octafluoro[2.2]paracyclophane
Molecular-Simulation-Inspired Synthesis of [6]-Prismane via Photoisomerisation of Octafluoro[2.2]paracyclophane
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Molecular-Simulation-Inspired Synthesis of [6]-Prismane via Photoisomerisation of Octafluoro[2.2]paracyclophane

Hosokawa, Yoichi ; Kajiya, Shuji ; Ohshima, Ayako ; Kawata, Satoshi ; Ishida, Nobuhiro ; Usuki, Arimitsu

Molecules (Basel, Switzerland), 2024-02, Vol.29 (4), p.783 [Periódico revisado por pares]

Switzerland: MDPI AG

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4
Studies on the local structure of the F ∕ OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman spectroscopy
Studies on the local structure of the F ∕ OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman spectroscopy
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Studies on the local structure of the F ∕ OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman spectroscopy

Loges, Anselm ; Scholz, Gudrun ; de Sousa Amadeu, Nader ; Shao, Jingjing ; Schultze, Dina ; Fuller, Jeremy ; Paulus, Beate ; Emmerling, Franziska ; Braun, Thomas ; John, Timm

European Journal of Mineralogy, 2022-10, Vol.34 (5), p.507-521 [Periódico revisado por pares]

Göttingen: Copernicus GmbH

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5
The potential utility of predicted one bond carbon-proton coupling constants in the structure elucidation of small organic molecules by NMR spectroscopy
The potential utility of predicted one bond carbon-proton coupling constants in the structure elucidation of small organic molecules by NMR spectroscopy
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The potential utility of predicted one bond carbon-proton coupling constants in the structure elucidation of small organic molecules by NMR spectroscopy

Venkata, Chandrasekhar ; Forster, Mark J ; Howe, Peter W A ; Steinbeck, Christoph Salahub, Dennis

PloS one, 2014-11, Vol.9 (11), p.e111576-e111576 [Periódico revisado por pares]

United States: Public Library of Science

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6
An automated framework for NMR chemical shift calculations of small organic molecules
An automated framework for NMR chemical shift calculations of small organic molecules
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An automated framework for NMR chemical shift calculations of small organic molecules

Yesiltepe, Yasemin ; Nuñez, Jamie R. ; Colby, Sean M. ; Thomas, Dennis G. ; Borkum, Mark I. ; Reardon, Patrick N. ; Washton, Nancy M. ; Metz, Thomas O. ; Teeguarden, Justin G. ; Govind, Niranjan ; Renslow, Ryan S.

Journal of cheminformatics, 2018-10, Vol.10 (1), p.52-16, Article 52 [Periódico revisado por pares]

Cham: Springer International Publishing

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7
Experimental and computational studies on a protonated 2-pyridinyl moiety and its switchable effect for the design of thermolytic devices
Experimental and computational studies on a protonated 2-pyridinyl moiety and its switchable effect for the design of thermolytic devices
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Experimental and computational studies on a protonated 2-pyridinyl moiety and its switchable effect for the design of thermolytic devices

Brzezinska, Jolanta ; Kujawski, Jacek ; Witkowska, Agnieszka ; Czaja, Kornelia ; Bernard, Marek K ; Chmielewski, Marcin K Donald, Bruce R.

PloS one, 2018-09, Vol.13 (9), p.e0203604-e0203604 [Periódico revisado por pares]

United States: Public Library of Science

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8
Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift
Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift
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Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Gomes, Matheus G. R. ; De Souza, Andréa L. F. ; Dos Santos, Hélio F. ; De Almeida, Wagner B. ; Paschoal, Diego F. S.

Magnetochemistry, 2023-07, Vol.9 (7), p.172 [Periódico revisado por pares]

Basel: MDPI AG

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9
Luminescence of 1,3,6-trisubstituted pyrazolo[3,4- d ][1,2,3]triazoles
Luminescence of 1,3,6-trisubstituted pyrazolo[3,4- d ][1,2,3]triazoles
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Luminescence of 1,3,6-trisubstituted pyrazolo[3,4- d ][1,2,3]triazoles

Liang, Qiuming ; Hayashi, Kasumi ; Philippi, Franka ; Song, Datong

Canadian journal of chemistry, 2023-03, Vol.101 (3), p.198-204 [Periódico revisado por pares]

Ottawa: NRC Research Press

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10
Smart IM-MS and NMR study of natural diastereomers: the study case of the essential oil from Senecio transiens
Smart IM-MS and NMR study of natural diastereomers: the study case of the essential oil from Senecio transiens
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Smart IM-MS and NMR study of natural diastereomers: the study case of the essential oil from Senecio transiens

Spano, Mattia ; Andreani, Stéphane ; Naubron, Jean-Valère ; Mannina, Luisa ; Pricl, Sabrina ; Muselli, Alain ; Tintaru, Aura

Analytical and bioanalytical chemistry, 2022-09, Vol.414 (22), p.6695-6705 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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