A first-principles exploration of the conformational space of sodiated pyranose assisted by 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] 2023 Feb 15; Vol. 25 (7), pp. 5817-5826. Date of Electronic Publication: 2023 Feb 15.

Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning.

Autor: Jindal S; Institute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Road, Section 4, Daan District, Taipei City 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw., Hsu PJ; Institute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Road, Section 4, Daan District, Taipei City 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw., Phan HT; Institute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Road, Section 4, Daan District, Taipei City 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, No. 1 Roosevelt Road, Section 4, Daan District, Taipei City 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw., Kuo JL; Institute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Road, Section 4, Daan District, Taipei City 10617, Taiwan. jlkuo@pub.iams.sinica.edu.tw.; Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan.; Molecular Science and Technology, National Taiwan University, Section 4, Daan District, Taipei City 10617, Taiwan.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Nov 18; Vol. 24 (44), pp. 27263-27276. Date of Electronic Publication: 2022 Nov 18.

Stereochemical Course of Wittig Rearrangements of Dihydropyran Allyl Propargyl Ethers.

Autor: Isobe M; Department of Chemistry, National Tsing Hua University, 101, Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan., Chang WC; Department of Chemistry, National Tsing Hua University, 101, Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan., Tsou PK; Department of Chemistry, National Tsing Hua University, 101, Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan., Ploysuk C; Department of Chemistry, National Tsing Hua University, 101, Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan., Yu CH; Department of Chemistry, National Tsing Hua University, 101, Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan.

Publikováno v: The Journal of organic chemistry [J Org Chem] 2015 Jun 19; Vol. 80 (12), pp. 6222-37. Date of Electronic Publication: 2015 Jun 03.