Stuyver T - Search Results

1

Single-molecule conductance in a unique cross-conjugated tetra(aminoaryl)ethene.

Medina Rivero S, García Arroyo P, Li L, Gunasekaran S, Stuyver T, Mancheño MJ, Alonso M, Venkataraman L, Segura JL, Casado J. Medina Rivero S, et al. Among authors: stuyver t. Chem Commun (Camb). 2021 Jan 21;57(5):591-594. doi: 10.1039/d0cc07124b. Chem Commun (Camb). 2021. PMID: 33325935

2

Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions.

Stuyver T, Jorner K, Coley CW. Stuyver T, et al. Sci Data. 2023 Feb 1;10(1):66. doi: 10.1038/s41597-023-01977-8. Sci Data. 2023. PMID: 36725850 Free PMC article.

3

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes.

Stuyver T, Perrin M, Geerlings P, De Proft F, Alonso M. Stuyver T, et al. J Am Chem Soc. 2018 Jan 31;140(4):1313-1326. doi: 10.1021/jacs.7b09464. Epub 2018 Jan 22. J Am Chem Soc. 2018. PMID: 29291371

4

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

Gu J, Wu W, Stuyver T, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Gu J, et al. Among authors: stuyver t. J Am Chem Soc. 2019 Apr 10;141(14):6030-6047. doi: 10.1021/jacs.9b01420. Epub 2019 Apr 2. J Am Chem Soc. 2019. PMID: 30887801

5

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory.

Yu D , Stuyver T , Rong C , Alonso M , Lu T , De Proft F , Geerlings P , Liu S . Yu D , et al. Among authors: stuyver t. Phys Chem Chem Phys. 2019 Aug 21;21(33):18195-18210. doi: 10.1039/c9cp01623f. Phys Chem Chem Phys. 2019. PMID: 31389933

6

Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules.

Fias S, Stuyver T. Fias S, et al. Among authors: stuyver t. J Chem Phys. 2017 Nov 14;147(18):184102. doi: 10.1063/1.5001924. J Chem Phys. 2017. PMID: 29141435

7

Do Diradicals Behave Like Radicals?

Stuyver T, Chen B, Zeng T, Geerlings P, De Proft F, Hoffmann R. Stuyver T, et al. Chem Rev. 2019 Nov 13;119(21):11291-11351. doi: 10.1021/acs.chemrev.9b00260. Epub 2019 Oct 8. Chem Rev. 2019. PMID: 31593450

8

Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions.

Joy J, Stuyver T, Shaik S. Joy J, et al. Among authors: stuyver t. J Am Chem Soc. 2020 Feb 26;142(8):3836-3850. doi: 10.1021/jacs.9b11507. Epub 2020 Feb 12. J Am Chem Soc. 2020. PMID: 31994390

9

How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective.

Stuyver T, De Proft F, Geerlings P, Shaik S. Stuyver T, et al. J Am Chem Soc. 2020 Jun 3;142(22):10102-10113. doi: 10.1021/jacs.0c02390. Epub 2020 May 19. J Am Chem Soc. 2020. PMID: 32366103 Free PMC article.

10

Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control.

Shaik S, Danovich D, Joy J, Wang Z, Stuyver T. Shaik S, et al. Among authors: stuyver t. J Am Chem Soc. 2020 Jul 22;142(29):12551-12562. doi: 10.1021/jacs.0c05128. Epub 2020 Jul 8. J Am Chem Soc. 2020. PMID: 32551571

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