Bifunctional Ligands: Evaluating the Role of Acidic Protons in the Secondary Coordination Sphere.

Autor: Jain AK; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Malakar S; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Cannon AT; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Gonzalez SMM; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Keller TM; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Carroll PJ; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Gau MR; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Kuo JL; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States.; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States., Goldberg KI; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States.

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Oct 11; Vol. 30 (57), pp. e202304292. Date of Electronic Publication: 2024 Sep 23.

Searching low-energy conformers of neutral and protonated di-, tri-, and tetra-glycine using first-principles accuracy assisted by the use of neural network potentials.

Autor: Dong HC; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@gate.sinica.edu.tw.; Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei, 11529, Taiwan.; International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, Taipei 10617, Taiwan., Hsu PJ; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@gate.sinica.edu.tw., Kuo JL; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@gate.sinica.edu.tw.; Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei, 11529, Taiwan.; International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, Taipei 10617, Taiwan.; Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Apr 03; Vol. 26 (14), pp. 11126-11139. Date of Electronic Publication: 2024 Apr 03.

A first-principles exploration of the conformational space of sodiated di-saccharides assisted by semi-empirical methods and neural network potentials.

Autor: Phan HT; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw.; Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei, 11529, Taiwan.; Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan., Tsou PK; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw., Hsu PJ; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw., Kuo JL; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw.; Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei, 11529, Taiwan.; Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan.; International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, Taipei 10617, Taiwan.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Mar 20; Vol. 26 (12), pp. 9556-9567. Date of Electronic Publication: 2024 Mar 20.

Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C-H stretching region.

Autor: Singh S; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., Huang QR; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan., Tan JA; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan., Kuo JL; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan., Patwari GN; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Sep 14; Vol. 159 (10).

Structures of (Pyrazine) 2 and (Pyrazine)(Benzene) Dimers Investigated with Infrared-Vacuum Ultraviolet Spectroscopy and Quantum-Chemical Calculations: Competition among π-π, CH···π, and CH···N Interactions.

Autor: Feng JY; Department of Applied Chemistry and Institute for Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan., Lee YP; Department of Applied Chemistry and Institute for Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.; Center for Emergent Functional Matter Sciences, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan., Hsu PJ; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106319, Taiwan., Kuo JL; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106319, Taiwan.; Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan.; International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, Taipei 10617 Taiwan., Ebata T; Department of Applied Chemistry and Institute for Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2023 May 18; Vol. 127 (19), pp. 4291-4301. Date of Electronic Publication: 2023 May 05.