Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional.

Autor: Rajpurohit S; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Vennelakanti V; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Oct 17; Vol. 128 (41), pp. 9082-9089. Date of Electronic Publication: 2024 Oct 03.

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes.

Autor: Vennelakanti V; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kilic IB; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Terrones GG; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Duan C; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Jan 11; Vol. 128 (1), pp. 204-216. Date of Electronic Publication: 2023 Dec 26.

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes.

Autor: Vennelakanti V; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Taylor MG; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Nandy A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Duan C; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jul 14; Vol. 159 (2).

Probing the Mechanism of Isonitrile Formation by a Non-Heme Iron(II)-Dependent Oxidase/Decarboxylase.

Autor: Del Rio Flores A; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Kastner DW; Department of Bioengineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Du Y; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Narayanamoorthy M; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States., Shen Y; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States., Cai W; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Vennelakanti V; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Zill NA; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Dell LB; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Zhai R; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Zhang W; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States.; Chan Zuckerberg Biohub, San Francisco, California 94158, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2022 Apr 06; Vol. 144 (13), pp. 5893-5901. Date of Electronic Publication: 2022 Mar 07.

Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase.

Autor: Dawson CD; Department of Biology, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Irwin SM; Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA., Backman LRF; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Le C; Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA., Wang JX; Harvard Center for Mass Spectrometry, Faculty of Arts and Sciences Division of Science, Harvard University, 52 Oxford Street, Cambridge, MA 02138, USA., Vennelakanti V; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Yang Z; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. Electronic address: hjkulik@mit.edu., Drennan CL; Department of Biology, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Howard Hughes Medical Institute, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. Electronic address: cdrennan@mit.edu., Balskus EP; Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA; Broad Institute, Cambridge, MA 02139, USA. Electronic address: balskus@chemistry.harvard.edu.

Publikováno v: Cell chemical biology [Cell Chem Biol] 2021 Sep 16; Vol. 28 (9), pp. 1333-1346.e7. Date of Electronic Publication: 2021 Mar 26.