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List of works by Tetsuya Taketsugu

A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

scientific article published on 19 May 2020

Ab initio Molecular Dynamics Study of H2 Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule

scientific article published on 5 October 2016

Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction

Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3 I

scientific article published on 19 November 2018

All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects

scientific article published on 30 January 2018

All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH

scientific article published on 23 November 2020

Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5

scientific article published on 01 July 2015

Analyses of trajectory on-the-fly based on the global reaction route map

scientific article published on 01 January 2018

Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold

scientific article published in April 2014

Automated error control in divide-and-conquer self-consistent field calculations

scientific article published on 5 February 2018

Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13

scientific article published on 24 December 2018

Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy

scientific article published on 01 April 2020

Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic conditions

scientific article published in 2023

Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin

scientific article published on 24 December 2015

Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes

scientific article published on 05 January 2021

Cover Image

scientific article published on 30 November 2020

Excess charge driven dissociative hydrogen adsorption on Ti2O4.

scientific article

Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

scientific article published on 14 August 2015

Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration

scientific article published on 11 September 2012

Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation.

scientific article published on 3 May 2017

Femtosecond fluorescence study of the reaction pathways and nature of the reactive S1 state of cis-stilbene ⬇️

scientific article published on February 13, 2012

First Principles Calculations Toward Understanding SERS of 2,2'-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy

scientific article published on 03 October 2018

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

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

scientific article published in March 2016

Geometric analysis of anharmonic downward distortion following paths

scientific article published on 24 October 2020

Honeycomb Boron on Al(111): From the Concept of Borophene to the Two-Dimensional Boride

scientific article published on 30 August 2021

Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex?

scholarly article by Yuriko Taketsugu et al published February 2008 in Journal of Physical Chemistry A

Identifying Substrate-Dependent Chemical Bonding Nature at Molecule/Metal Interfaces Using Vibrational Sum Frequency Generation Spectroscopy and Theoretical Calculations

scientific article published in 2022

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters

scientific article published on 25 May 2018

Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement

scientific article published on 16 November 2015

Low-Lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission

scientific article published on 12 March 2019

Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation.

scientific article

One-to-One Correspondence between Reaction Pathways and Reactive Orbitals

scientific article published on 25 October 2021

Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from <i>o</i>-Nitrophenol

scientific article published on 04 January 2021

Response to "Comment on 'Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5"' [J. Chem. Phys. 143, 177101 (2015)]

scientific article published on 01 November 2015

Roles of silver nanoclusters in surface-enhanced Raman spectroscopy

scientific article published on 01 September 2019

Single-Phase Borophene on Ir(111): Formation, Structure, and Decoupling from the Support

scientific article published on 05 December 2019

Spiral Eu(iii) coordination polymers with circularly polarized luminescence

scientific article published on 01 September 2018

Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region

scientific article published on 26 September 2014

Theoretical investigations on hydrogen peroxide decomposition in aquo

scientific article published on 01 October 2018

Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He).

scientific article

Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex

scientific article

Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone

scientific article published on 02 April 2020

Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multielectron Transfer Processes with Controlled Kinetics

scientific article published on 30 January 2017

Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling

scientific article published on 27 July 2018

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