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List of works by Akira Nakayama

A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier

scientific article published on 21 June 2016

A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

scientific article published in February 2013

Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution

scientific article

Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction: theoretical suggestion and experimental proof

scientific article published on 28 April 2014

Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species

scientific article

Competing effects of rare gas atoms in matrix isolation spectroscopy: a case study of vibrational shift of BeO in Xe and Ar matrices.

scientific article published in February 2012

Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators

scientific article published on 01 May 2008

Constraint structure optimization to a specific minimum using ionization energy

scientific article published on 10 November 2018

Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study

scientific article published on 07 October 2019

Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface.

scientific article published in January 2009

Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study.

scientific article published on 14 December 2016

Energy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides

scientific article published on 01 September 2015

Excited states of a significantly ruffled porphyrin: computational study on structure-induced rapid decay mechanism via intersystem crossing

scientific article published on 29 May 2014

Excited-state relaxation of hydrated thymine and thymidine measured by liquid-jet photoelectron spectroscopy: experiment and simulation

scientific article

Extending nudged elastic band method to reaction pathways involving multiple spin states

scientific article published on 01 October 2020

First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p-Coumaric Acid and Retinal Schiff Base

scientific article published on 25 June 2018

Formation of a New, Strongly Basic Nitrogen Anion by Metal Oxide Modification.

scientific article published on 28 July 2017

HXeI and HXeH in Ar, Kr, and Xe matrices: experiment and simulation

scientific article published in February 2015

Highly Efficient Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes with Fully Solution-Processed Organic Multilayered Architecture: Impact of Terminal Substitution on Carbazole-Benzophenone Dendrimer and Interfacial Engineering

article

Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation

scientific article published on 01 March 2015

Nonprecious-metal-assisted photochemical hydrogen production from ortho-phenylenediamine.

scientific article published on 12 April 2013

Photo-induced β-elimination of 9-fluorenylmethanol leading to dibenzofulvene.

scientific article published on 12 July 2017

Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations

scientific article published on 19 June 2013

Quantum chemical investigations on the nonradiative deactivation pathways of cytosine derivatives

scientific article published on 17 September 2014

Quantum dynamics in simple fluids

scientific article published on 01 April 2004

Simulation of dynamical properties of normal and superfluid helium.

scientific article

Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations.

scientific article

Spin-Blocking Effect in CO and H2 Binding Reactions to Molybdenocene and Tungstenocene: A Theoretical Study on the Reaction Mechanism via the Minimum Energy Intersystem Crossing Point

scientific article published on 02 August 2016

Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators

scientific article published on 01 July 2006

Synthesis of yellow and red fluorescent 1,3a,6a-triazapentalenes and the theoretical investigation of their optical properties.

scientific article

Theoretical Study on the C-H Activation of Methane by Liquid Metal Indium: Catalytic Activity of Small Indium Clusters

scientific article published on 27 September 2019

Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

scientific article published on 01 February 2013

Thermally activated delayed fluorescence OLEDs with fully solution processed organic layers exhibiting nearly 10% external quantum efficiency.

scientific article published on 8 February 2017

Total synthesis of palau'amine

scientific article published on 4 November 2015

Ultrafast nonradiative decay of electronically excited States of malachite green: ab initio calculations

scientific article published on 25 July 2011

Vibrational shifts of HXeCl in matrix environments

scientific article published on 6 January 2014

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