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Computing organic stereoselectivity - from concepts to quantitative calculations and predictions

Chemical Society reviews, 2016-11, Vol.45 (22), p.6093-6107

2016

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Estimating the false-negative test probability of SARS-CoV-2 by RT-PCR

Euro surveillance : bulletin européen sur les maladies transmissibles, 2020-12, Vol.25 (50), p.28

2020

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Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Nature communications, 2020-05, Vol.11 (1), p.2328-2328, Article 2328

2020

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Transmission dynamics of monkeypox in the United Kingdom: contact tracing study

BMJ (Online), 2022-11, Vol.379, p.e073153

2022

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Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a Meta-Selective Inverse Sonogashira Coupling

Journal of the American Chemical Society, 2020-02, Vol.142 (8), p.3762-3774

2020

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Total Synthesis of (−)-Himalensine A

Journal of the American Chemical Society, 2017-12, Vol.139 (49), p.17755-17758

2017

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The rapid replacement of the SARS-CoV-2 Delta variant by Omicron (B.1.1.529) in England

Science translational medicine, 2022-07, Vol.14 (652)

2022

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Catalytic Control in Cyclizations: From Computational Mechanistic Understanding to Selectivity Prediction

Accounts of chemical research, 2016-05, Vol.49 (5), p.1042-1051

2016

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Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization

Journal of the American Chemical Society, 2017-07, Vol.139 (26), p.8886-8896

2017

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Heterobiaryl synthesis by contractive C-C coupling via P(V) intermediates

Science (American Association for the Advancement of Science), 2018-11, Vol.362 (6416), p.799-804

2018

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Detailed Mechanistic Studies on Palladium-Catalyzed Selective C–H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling

Journal of the American Chemical Society, 2017-01, Vol.139 (2), p.763-775

2017

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Phosphorus-mediated sp2–sp3 couplings for C–H fluoroalkylation of azines

Nature (London), 2021-06, Vol.594 (7862), p.217-222

2021

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Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

Heteroatom chemistry, 2019, Vol.2019 (2019), p.1-6

2019

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Conformational Effects on Physical-Organic Descriptors: The Case of Sterimol Steric Parameters

ACS catalysis, 2019-03, Vol.9 (3), p.2313-2323

2019

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Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine

Chemical science (Cambridge), 2018-03, Vol.9 (10), p.2655-2665

2018

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Heptamethylindenyl (Ind) enables diastereoselective benzamidation of cyclopropenes via Rh(iii)-catalyzed C-H activation

Chemical science (Cambridge), 2017, Vol.8 (2), p.1015-1020

2017

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Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism

Proceedings of the National Academy of Sciences - PNAS, 2014-01, Vol.111 (1), p.149-154

2014

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Halogenation of the 3-position of pyridines through Zincke imine intermediates

Science (American Association for the Advancement of Science), 2022-11, Vol.378 (6621), p.773-779

2022

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Palladium‐Catalyzed Directed meta‐Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates

Angewandte Chemie International Edition, 2019-07, Vol.58 (30), p.10353-10360

International ed. in English, 2019

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Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

Chemical science (Cambridge), 2020-09, Vol.11 (34), p.939-9324

2020

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The experience – economy revisited: an interdisciplinary perspective and research agenda

The journal of product & brand management, 2021-11, Vol.30 (8), p.1288-1324

2021

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Selective Halogenation of Pyridines Using Designed Phosphine Reagents

Journal of the American Chemical Society, 2020-06, Vol.142 (25), p.11295-11305

2020

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Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory

Organic letters, 2019-03, Vol.21 (5), p.1243-1247

2019

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Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C–H Activation Reactions: An Experimental and Computational Study

Journal of the American Chemical Society, 2017-01, Vol.139 (3), p.1296-1310

2017

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Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences

Topics in catalysis, 2022-02, Vol.65 (1-4), p.165-186

2022

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Computing organic stereoselectivity - from concepts to quantitative calculations and predictions

Estimating the false-negative test probability of SARS-CoV-2 by RT-PCR

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Transmission dynamics of monkeypox in the United Kingdom: contact tracing study

Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a Meta-Selective Inverse Sonogashira Coupling

Total Synthesis of (−)-Himalensine A

The rapid replacement of the SARS-CoV-2 Delta variant by Omicron (B.1.1.529) in England

Catalytic Control in Cyclizations: From Computational Mechanistic Understanding to Selectivity Prediction

Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization

Heterobiaryl synthesis by contractive C-C coupling via P(V) intermediates

Detailed Mechanistic Studies on Palladium-Catalyzed Selective C–H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling

Phosphorus-mediated sp2–sp3 couplings for C–H fluoroalkylation of azines

Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

Conformational Effects on Physical-Organic Descriptors: The Case of Sterimol Steric Parameters

Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine

Heptamethylindenyl (Ind) enables diastereoselective benzamidation of cyclopropenes via Rh(iii)-catalyzed C-H activation

Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism

Halogenation of the 3-position of pyridines through Zincke imine intermediates

Palladium‐Catalyzed Directed meta‐Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates

Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

The experience – economy revisited: an interdisciplinary perspective and research agenda

Selective Halogenation of Pyridines Using Designed Phosphine Reagents

Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory

Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C–H Activation Reactions: An Experimental and Computational Study

Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences

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