List of works - Toshiyuki Takayanagi

Automated reaction path searches for spin-forbidden reactions

scientific article published on 05 March 2018

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scientific article published on 24 September 2020

Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H+ → CO + H3O+/HCO+ + H2O dissociation: application of machine-learning techniques

scientific article published in 2023

Franck-Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions

scientific article published on 08 September 2020

Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix.

scientific article published on 22 November 2017

Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure

scientific article published on 04 February 2019

Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene

scientific article published in 2023

Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances.

scientific article published on 30 October 2017

Nuclear quantum effects in the direct ionization process of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces

article

On the ion-pair dissociation mechanisms in the small NaCl·(H2 O)6 cluster: A perspective from reaction path search calculations

scientific article published on 20 April 2018

Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics

scientific article

Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules

scientific article published on 30 March 2020

Quantum Simulation Verifies the Stability of an 18-Coordinated Actinium-Helium Complex

scientific article published on 24 July 2018

Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction

scientific article published on 27 August 2020

Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 1FeH2(CO)4 Spin-inversion Reaction

scientific article published on 17 February 2020

Reduction of OH vibrational frequencies in amino acids by positron attachment

article

Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations

scientific article published on 05 February 2020

Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations

scientific article published on 25 August 2020

Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics

scientific article published on 16 November 2020

Theoretical Study on the Spectroscopic Observation of Intersystem Crossing between 3B1 and 1A1 States of GeH2 Using the GeH2- (2B1) Anion

scientific article published on 27 June 2019

List of works by Toshiyuki Takayanagi