Machine learning-guided strategies for reaction conditions design and optimization

• Lung-Yi Chen and
• Yi-Pei Li

Beilstein J. Org. Chem. 2024, 20, 2476–2492, doi:10.3762/bjoc.20.212

• -driven approaches in chemistry. A community dedicated to openly sharing data and findings will likely accelerate innovation and enhance the robustness of ML tools. Moreover, computational models that integrate theoretical chemistry and ML could unlock deeper insights into poorly understood or complex

Comparison of glycosyl donors: a supramer approach

• Anna V. Orlova,
• Nelly N. Malysheva,
• Maria V. Panova,
• Nikita M. Podvalnyy,
• Michael G. Medvedev and
• Leonid O. Kononov

Beilstein J. Org. Chem. 2024, 20, 181–192, doi:10.3762/bjoc.20.18

• Anna V. Orlova Nelly N. Malysheva Maria V. Panova Nikita M. Podvalnyy Michael G. Medvedev Leonid O. Kononov Laboratory of Glycochemistry, N.D. Zelinsky Institute of Organic Chemistry, Moscow, Russian Federation Theoretical Chemistry Group, N.D. Zelinsky Institute of Organic Chemistry, Moscow

Using the phospha-Michael reaction for making phosphonium phenolate zwitterions

• Matthias R. Steiner,
• Max Schmallegger,
• Larissa Donner,
• Johann A. Hlina,
• Christoph Marschner,
• Judith Baumgartner and
• Christian Slugovc

Beilstein J. Org. Chem. 2024, 20, 41–51, doi:10.3762/bjoc.20.6

• Polymerization, Stremayrgasse 9, 8010 Graz, Austria Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremayrgasse 9, 8010 Graz, Austria Institute of Chemistry, Inorganic Chemistry, University of Graz, Schubertstraße 1, 8010 Graz, Austria Institute of Inorganic Chemistry, Graz

Electron-rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions

• Susanne M. Fischer,
• Simon Renner,
• A. Daniel Boese and
• Christian Slugovc

Beilstein J. Org. Chem. 2021, 17, 1689–1697, doi:10.3762/bjoc.17.117

• , Physical and Theoretical Chemistry, Institute of Chemistry, University of Graz, Heinrichstrasse 28/IV, 8010 Graz, Austria 10.3762/bjoc.17.117 Abstract Electron-rich triarylphosphines, namely 4-(methoxyphenyl)diphenylphosphine (MMTPP) and tris(4-trimethoxyphenyl)phosphine (TMTPP), outperform commonly used

Photophysics and photochemistry of NIR absorbers derived from cyanines: key to new technologies based on chemistry 4.0

• Bernd Strehmel,
• Christian Schmitz,
• Ceren Kütahya,
• Yulian Pang,
• Anke Drewitz and
• Heinz Mustroph

Beilstein J. Org. Chem. 2020, 16, 415–444, doi:10.3762/bjoc.16.40

Phosphoramidite building blocks with protected nitroxides for the synthesis of spin-labeled DNA and RNA

• Timo Weinrich,
• Eva A. Jaumann,
• Ute M. Scheffer,
• Thomas F. Prisner and
• Michael W. Göbel

Beilstein J. Org. Chem. 2018, 14, 1563–1569, doi:10.3762/bjoc.14.133

• Timo Weinrich Eva A. Jaumann Ute M. Scheffer Thomas F. Prisner Michael W. Gobel Institute of Organic Chemistry and Chemical Biology, Goethe University Frankfurt, Max-von-Laue-Str. 7, D-60438 Frankfurt am Main, Germany Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt

Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin

• Waratchada Sangpheak,
• Jintawee Kicuntod,
• Roswitha Schuster,
• Thanyada Rungrotmongkol,
• Peter Wolschann,
• Nawee Kungwan,
• Helmut Viernstein,
• Monika Mueller and
• Piamsook Pongsawasdi

Beilstein J. Org. Chem. 2015, 11, 2763–2773, doi:10.3762/bjoc.11.297

• , Thailand Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, Vienna 1090, Austria Ph.D. Program in Bioinformatics and Computational Biology, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand Institute of Theoretical Chemistry, University of Vienna, Vienna

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

• Bodee Nutho,
• Wasinee Khuntawee,
• Chompoonut Rungnim,
• Piamsook Pongsawasdi,
• Peter Wolschann,
• Alfred Karpfen,
• Nawee Kungwan and
• Thanyada Rungrotmongkol

Beilstein J. Org. Chem. 2014, 10, 2789–2799, doi:10.3762/bjoc.10.296

• and Biopharmaceutics, University of Vienna, Vienna 1090, Austria Institute of Theoretical Chemistry, University of Vienna, Vienna 1090, Austria Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand 10.3762/bjoc.10.296 Abstract In the present study, our aim is

Molecular ordering at electrified interfaces: Template and potential effects

• Thanh Hai Phan and
• Klaus Wandelt

Beilstein J. Org. Chem. 2014, 10, 2243–2254, doi:10.3762/bjoc.10.233

• Thanh Hai Phan Klaus Wandelt Institute of Physical and Theoretical Chemistry, University of Bonn, Wegelerstr. 12, 53115 Bonn, Germany Laboratory of Photochemistry and Spectroscopy, Department of Chemistry, Catholic University of Leuven, Celestijnenlaan 200F, B-3001, Hevelee, Belgium Physics

Theoretical study of the adsorption of benzene on coinage metals

• Werner Reckien,
• Melanie Eggers and
• Thomas Bredow

Beilstein J. Org. Chem. 2014, 10, 1775–1784, doi:10.3762/bjoc.10.185

• Werner Reckien Melanie Eggers Thomas Bredow Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany 10.3762/bjoc.10.185 Abstract The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M

Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes

• Friedrich Malberg,
• Jan Gerit Brandenburg,
• Werner Reckien,
• Oldamur Hollóczki,
• Stefan Grimme and
• Barbara Kirchner

Beilstein J. Org. Chem. 2014, 10, 1299–1307, doi:10.3762/bjoc.10.131

• Friedrich Malberg Jan Gerit Brandenburg Werner Reckien Oldamur Holloczki Stefan Grimme Barbara Kirchner Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany 10.3762/bjoc.10.131 Abstract This study investigates the effect of

• binding is weakened by approximately 10 kcal/mol, and hydrogen bonds are slightly shortened (by up to 0.2 Å). Keywords: dispersion interaction; hydrogen bond; supramolecular chemistry; template; theoretical chemistry; Introduction Rotaxanes are prototypes for molecular machines and molecular switches [1

Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

• Andreas Gansäuer,
• Meriam Seddiqzai,
• Tobias Dahmen,
• Rebecca Sure and
• Stefan Grimme

Beilstein J. Org. Chem. 2013, 9, 1620–1629, doi:10.3762/bjoc.9.185

• Andreas Gansauer Meriam Seddiqzai Tobias Dahmen Rebecca Sure Stefan Grimme Kekulé-Institut für Organische Chemie und Biochemie der Rheinischen-Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Straße 1, D-53121 Bonn, Germany Mulliken Center for Theoretical Chemistry, Institut für Physikalische

Photoionisation of the tropyl radical

• Kathrin H. Fischer,
• Patrick Hemberger,
• Andras Bodi and
• Ingo Fischer

Beilstein J. Org. Chem. 2013, 9, 681–688, doi:10.3762/bjoc.9.77

• Kathrin H. Fischer Patrick Hemberger Andras Bodi Ingo Fischer Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland Süd, 97074 Würzburg, Germany Molecular Dynamics Group, Paul Scherrer Institut (PSI), 5232 Villigen, Switzerland 10.3762/bjoc.9.77 Abstract We present a

Progress in liquid crystal chemistry

• Sabine Laschat

Beilstein J. Org. Chem. 2009, 5, No. 48, doi:10.3762/bjoc.5.48

• research, as well as interdisciplinary aspects from material science, physics, physical and theoretical chemistry. It is a great pleasure to serve as a guest editor for this thematic series, where leading experts from all over the world have contributed original research papers and accounts that deal with