Conservation of structure and dynamic behavior in triazine macrocycles with opportunities for subtle control of hinge motion.

Autor: Patterson-Gardner C; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, TX 76129, USA. e.simanek@tcu.edu., Pan H; Department of Chemistry, The University of North Texas in Denton, Denton, TX 76203, USA., Janesko BG; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, TX 76129, USA. e.simanek@tcu.edu., Simanek EE; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, TX 76129, USA. e.simanek@tcu.edu.

Publikováno v: Organic & biomolecular chemistry [Org Biomol Chem] 2024 Dec 19. Date of Electronic Publication: 2024 Dec 19.

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Autor: Li H; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris F-75005, France., Mansoori Kermani M; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Ottochian A; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris F-75005, France., Crescenzi O; Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cinthia, Napoli 80126, Italy., Janesko BG; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas 76129, United States., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Scalmani G; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Frisch MJ; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Ciofini I; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris F-75005, France., Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris F-75005, France.; Institut Universitaire de France, 103 Boulevard Saint Michel, Paris F-75005, France.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Mar 13; Vol. 146 (10), pp. 6721-6732. Date of Electronic Publication: 2024 Feb 27.

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.

Autor: Kanchanakungwankul S; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Verma P; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Janesko BG; Department of Chemistry and Biochemistry, Texas Christian University, Fort Worth, Texas 76110, United States., Scalmani G; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Frisch MJ; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Dec 26; Vol. 19 (24), pp. 9102-9117. Date of Electronic Publication: 2023 Dec 14.

Core-Projected Hybrids Fix Systematic Errors in Time-Dependent Density Functional Theory Predicted Core-Electron Excitations.

Autor: Janesko BG; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas 76129, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Aug 08; Vol. 19 (15), pp. 5112-5121. Date of Electronic Publication: 2023 Jul 12.

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.

Autor: Kermani MM; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Li H; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, F-75005 Paris, France., Ottochian A; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, F-75005 Paris, France., Crescenzi O; Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cinthia, 80126 Napoli, Italy., Janesko BG; Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas 76129, United States., Scalmani G; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Frisch MJ; Gaussian, Inc., Wallingford, Connecticut 06492, United States., Ciofini I; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, F-75005 Paris, France., Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, F-75005 Paris, France.; Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2023 Jul 27; Vol. 14 (29), pp. 6522-6531. Date of Electronic Publication: 2023 Jul 14.