A. Nakayama

发表

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

M. Gordon, Daisuke Kina, A. Nakayama, 2008, The journal of physical chemistry. A.

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

J. Hasegawa, A. Nakayama, Xin Xu, 2020, The Journal of chemical physics.

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

J. Hasegawa, A. Nakayama, N. Nakatani, 2016, Physical chemistry chemical physics : PCCP.

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.

J. Hasegawa, A. Nakayama, N. Nakatani, 2016, Inorganic chemistry.

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

K. Uosaki, A. Nakayama, T. Taketsugu, 2013, Physical chemistry chemical physics : PCCP.

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

A. Nakayama, T. Taketsugu, Yuriko Ono, 2012, The Journal of chemical physics.

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

N. Yoshida, H. Nakano, A. Nakayama, 2019, Physical chemistry chemical physics : PCCP.

A QM/MM study of absorption spectra of uracil derivatives in aqueous solution

A. Nakayama, 2016 .

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

A. Nakayama, H. Ritze, A. Lübcke, 2015, Journal of the American Chemical Society.

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

A. Nakayama, T. Taketsugu, Shohei Yamazaki, 2013, The Journal of chemical physics.

Oxidative Coupling and Reforming of Methane with Carbon Dioxide Using a High-Frequency Pulsed Plasma†

A. Mizuno, A. Nakayama, M. Okumoto, 2000 .

The Pyrolysis Property of a Pulsed Plasma of Methane

A. Nakayama, S. Yao, E. Suzuki, 2001 .

A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS- porphyrin complex.

P. Schwerdtfeger, J. Hasegawa, A. Nakayama, 2020, Journal of inorganic biochemistry.

Photolysis mechanism of a squarylium dye

K. Katayama, A. Nakayama, Takafumi Shoji, 2010 .

Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States

J. Hasegawa, A. Nakayama, N. Nakatani, 2018 .

Stereochemistry and active conformation of a novel insecticide, acetamiprid

A. Nakayama, M. Sukekawa, Y. Eguchi, 1997 .

Organic compound modification of CeO2 and 2-cyanopyridine hybrid catalyst in carbonate synthesis from CO2 and alcohols

K. Tomishige, Y. Nakagawa, M. Tamura, 2021, Journal of CO2 Utilization.

Hydrogen Atom Abstraction by Heterogeneous–Homogeneous Hybrid Catalyst of CeO2 and 2-Cyanopyridine via Redox of CeO2 for C–H Bond Oxidation with Air

K. Tomishige, Y. Nakagawa, M. Tamura, 2021, ACS Catalysis.

Vibrational shifts of HXeCl in matrix environments.

A. Nakayama, T. Taketsugu, Yuriko Ono, 2014, The journal of physical chemistry. A.

Reaction Mechanism of Deoxydehydration by Ceria-Supported Monomeric Rhenium Catalysts: A Computational Study

K. Tomishige, Y. Nakagawa, J. Hasegawa, 2022, The Journal of Physical Chemistry C.

Direct Synthesis of Alternating Polycarbonates from CO2 and Diols by Using a Catalyst System of CeO2 and 2-Furonitrile

K. Tomishige, Y. Nakagawa, M. Tamura, 2019, ACS Sustainable Chemistry & Engineering.

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

Hiroyuki Meichin, K. Oohora, Takashi Hayashi, 2017, Journal of the American Chemical Society.

Absorption spectra of Na atoms in dense He

F. Spiegelman, F. Stienkemeier, J. Kielkopf, 2013 .

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

L. Khriachtchev, A. Nakayama, T. Taketsugu, 2015, The Journal of chemical physics.

Development of a 1,3a,6a-triazapentalene derivative as a compact and thiol-specific fluorescent labeling reagent

A. Otaka, D. Tsuji, A. Nakayama, 2020, Communications Chemistry.

Influence of sputtering parameters on hydrogen evolution overvoltage in sputter-deposited Co–Mo alloy electrode

A. Nakayama, T. Ohmori, E. Suzuki, 2001 .

Quantum chemical investigations on the nonradiative deactivation pathways of cytosine derivatives.

A. Nakayama, T. Taketsugu, Shohei Yamazaki, 2014, The journal of physical chemistry. A.

The effects of reaction pressures on the production of methanol through the selective oxidation of methane in CH4–O2–NOx (x=1 or 2)

A. Nakayama, E. Suzuki, K. Tabata, 2001 .

Absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters: A path integral Monte Carlo study

K. Yamashita, A. Nakayama, 2001 .

Acetylene and hydrogen from pulsed plasma conversion of methane

A. Nakayama, S. Yao, E. Suzuki, 2001 .

Development of insect juvenile hormone active oxime O-ethers and carbamates

T. Fujita, H. Iwamura, Y. Nakagawa, 1985 .

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

K. Tomishige, Y. Nakagawa, J. Hasegawa, 2017, Journal of the American Chemical Society.

Catalytic Mechanism of Liquid-Metal Indium for Direct Dehydrogenative Conversion of Methane to Higher Hydrocarbons

J. Hasegawa, A. Nakayama, Min Gao, 2020, ACS omega.

Total synthesis of palau'amine

M. Oda, A. Nakayama, Masahiro Yoshida, 2015, Nature Communications.

Structure-Activity Relationship and Molecular Design of Peroxidizing Herbicides with Cyclic Imide Structures and Their Relatives

T. Fujita, A. Nakayama, 1999 .

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

A. Nakayama, T. Noro, T. Taketsugu, 2013, The Journal of chemical physics.

Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n pi* state.

A. Nakayama, T. Noro, T. Taketsugu, 2009, The Journal of chemical physics.

Hydrodeoxygenation of Guaiacol to Phenol over Ceria-Supported Iron Catalysts

K. Tomishige, Y. Nakagawa, M. Tamura, 2020 .

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

Ho‐Chol Chang, A. Kobayashi, A. Nakayama, 2013, Journal of the American Chemical Society.

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

J. Hasegawa, A. Nakayama, I. Yamanaka, 2019, The journal of physical chemistry. A.

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

A. Nakayama, T. Taketsugu, 2011, The journal of physical chemistry. A.

Photodesulfurization be distannane. Photochemical synthesis of tetrathiofulvalenes

A. Nakayama, Y. Ueno, M. Okawara, 1976 .

Comprehensive Study on Ni- or Ir-Based Alloy Catalysts in the Hydrogenation of Olefins and Mechanistic Insight

K. Tomishige, Y. Nakagawa, M. Tamura, 2021 .

Quantitative structure-activity relationship of insect juvenile hormone mimetic compounds.

T. Fujita, H. Iwamura, A. Nakayama, 1984, Journal of medicinal chemistry.

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

Takuya Masuda, Tetsuya Taketsugu, Kohei Uosaki, 2014, Journal of the American Chemical Society.

Guaiacol Hydrodeoxygenation over Iron–Ceria Catalysts with Platinum Single-Atom Alloy Clusters as a Promoter

K. Tomishige, Y. Nakagawa, A. Nakayama, 2021, ACS Catalysis.

Experimental and theoretical study of multinuclear indium-oxo clusters in CHA zeolite for CH4 activation at room temperature.

J. Hasegawa, Takashi Toyao, Z. Maeno, 2019, Physical chemistry chemical physics : PCCP.

Influence of Rise Time of Pulse Voltage on the Pulsed Plasma Conversion of Methane

A. Nakayama, S. Yao, E. Suzuki, 2001 .

Methane conversion using a high‐frequency pulsed plasma: Discharge features

Eiji Suzuki, A. Nakayama, Akira Nakayama, 2001 .

Selective Oxidation of Methane Using a Non-Thermal Pulsed Plasma

Eiji Suzuki, A. Nakayama, A. Nakayama, 2000 .

Methane conversion using a high‐frequency pulsed plasma: Important factors

A. Nakayama, S. Yao, E. Suzuki, 2001 .

A CONVENIENT SYNTHESIS OF 1,3-DITHIOLE-2-THIONE AND RELATED COMPOUNDS

A. Nakayama, Y. Ueno, M. Okawara, 1975 .

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

Naoki Nakatani, J. Hasegawa, A. Nakayama, 2015, Physical chemistry chemical physics : PCCP.

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

A. Nakayama, T. Taketsugu, Keisuke Niimi, 2015, Physical chemistry chemical physics : PCCP.

Structural evidence that puromycin hydrolase is a new type of aminopeptidase with a prolyl oligopeptidase family fold

M. Noda, Y. Matoba, T. Kumagai, 2011, Proteins.

Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction

K. Uosaki, A. Nakayama, T. Taketsugu, 2013 .

Forward-backward semiclassical dynamics for quantum fluids using pair propagators: Application to liquid para-hydrogen

N. Makri, A. Nakayama, 2003 .

Theoretical study on the structure of Na+-doped helium clusters: Path integral Monte Carlo calculations

K. Yamashita, A. Nakayama, 2000 .

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

K. Uosaki, A. Nakayama, T. Taketsugu, 2014, Topics in Catalysis.

Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study

I. E. Gabis, K. Uosaki, I. Abarenkov, 2018, 1801.01983.

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.

A. Nakayama, Kimihisa Yamamoto, Ken Albrecht, 2018, ACS applied materials & interfaces.

Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters

K. Yamashita, A. Nakayama, 2001 .

LiHe spectra from brown dwarfs to helium clusters

F. Stienkemeier, A. Viel, J. Kielkopf, 2014 .

Simulation of dynamical properties of normal and superfluid helium.

N. Makri, A. Nakayama, 2005, Proceedings of the National Academy of Sciences of the United States of America.

QM/MM Study of Excited‐State Solvation Dynamics of Biomolecules

M. Gordon, Daisuke Kina, A. Nakayama, 2010 .

A novel pulsed plasma for chemical conversion

A. Nakayama, S. Yao, E. Suzuki, 2001 .

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

Tetsuya Taketsugu, Shohei Yamazaki, Yu Harabuchi, 2013, Physical chemistry chemical physics : PCCP.

Detailed Characterization of MoOx-Modified Rh Metal Particles by Ambient-Pressure XPS and DFT Calculations

K. Tomishige, Y. Nakagawa, M. Tamura, 2021 .

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

Naoki Nakatani, Fu-Quan Bai, J. Hasegawa, 2014, The journal of physical chemistry. A.

Density Functional Theory Study of Deoxydehydration Reaction by TiO2-Supported Monomeric and Dimeric Molybdenum Oxide Catalysts

K. Tomishige, Y. Nakagawa, A. Nakayama, 2022, The Journal of Physical Chemistry C.

Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state

A. Nakayama, T. Noro, T. Taketsugu, 2018 .

Deoxydehydration of Biomass-derived Polyols over Silver-modified Ceria-supported Rhenium Catalyst with Molecular Hydrogen.

K. Tomishige, Y. Nakagawa, M. Tamura, 2022, ChemSusChem.

Mechanistic Study on Deoxydehydration and Hydrogenation of Methyl Glycosides to Dideoxy Sugars over a ReOx–Pd/CeO2 Catalyst

K. Tomishige, Y. Nakagawa, J. Hasegawa, 2020 .

Continuous Flow Synthesis of 2-Imidazolidinone from Ethylenediamine Carbamate in Ethylenediamine Solvent over the CeO2 Catalyst: Insights into Catalysis and Deactivation

K. Tomishige, Y. Nakagawa, M. Tamura, 2023, ACS Catalysis.

Quantitative correlation between molecular similarity and receptor-binding activity of neonicotinoid insecticides

A. Nakayama, M. Sukekawa, 1998 .

Heterogeneous Enantioselective Hydrogenation of Ketones by 2-Amino-2′-hydroxy-1,1′-binaphthyl-Modified CeO2-Supported Ir Nanoclusters

K. Tomishige, Y. Nakagawa, M. Tamura, 2021, ACS Catalysis.

Quantum dynamics in simple fluids.

N. Makri, J. Skinner, A. Nakayama, 2004, The Journal of chemical physics.

Enhancement of Methanol Selectivity in the Products of Direct Selective Oxidation of Methane in CH4–O2–NO with Cu–ZnO/Al2O3

A. Nakayama, Dehua He, E. Suzuki, 2001 .

Optimization of C1-Oxygenates for the selective oxidation of methane in a gas-phase reaction of CH4-O2-NO at atmospheric pressure

A. Nakayama, S. Yao, E. Suzuki, 2001 .

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

J. Hasegawa, A. Nakayama, K. Ishimura, 2018, Journal of chemical theory and computation.

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

A. Nakayama, T. Taketsugu, N. Seki, 2009, The Journal of chemical physics.

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

N. Makri, A. Nakayama, 2006, The Journal of chemical physics.

Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules

M. Shiga, A. Nakayama, 2008 .

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

Michael W. Schmidt, M. Gordon, J. Hasegawa, 2016, The journal of physical chemistry. A.

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

J. Hasegawa, T. Nakano, A. Nakayama, 2017, Chemical communications.

Photovoltaic water electrolysis using the sputter-deposited a-Si/c-Si solar cells

A. Nakayama, T. Ohmori, E. Suzuki, 2001 .

Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution†

M. Gordon, Daisuke Kina, A. Nakayama, 2009 .

Soft X-ray Li-K and Si-L2, 3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-Ion Batteries Anode

I. E. Gabis, K. Uosaki, I. Abarenkov, 2019, Journal of The Electrochemical Society.

FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS

N. Makri, A. Nakayama, N. Wright, 2004 .

Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface

M. Shiga, A. Nakayama, T. Taketsugu, 2009 .

Forward-backward semiclassical dynamics for systems of indistinguishable particles

N. Makri, A. Nakayama, 2004 .

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

A. Nakayama, D. Yokoyama, Kimihisa Yamamoto, 2017, Chemical communications.

Trifurcation of the reaction pathway

Tetsuya Taketsugu, Yu Harabuchi, A. Nakayama, 2012 .

Long-time behaviour of quantized distributions in forward–backward semiclassical dynamics

N. Makri, A. Nakayama, J. Liu, 2006 .

Quantitative Structure‐Activity Relationship of Histamine H2 Antagonists. Electrostatic Similarity of Cimetidine Derivatives

A. Nakayama, 1992 .

Infrared Study of a Novel Acid−Base Site on ZrO2 by Adsorbed Probe Molecules. I. Pyridine, Carbon Dioxide, and Formic Acid Adsorption

A. Nakayama, E. Suzuki, F. Ouyang, 2000 .

Influence of sputtering parameters on electrochemical CO2 reduction in sputtered Au electrode

Eiji Suzuki, Takashi Ohmori, A. Nakayama, 2001 .

Development of high throughput evaluation for photocatalyst thin-film

A. Nakayama, T. Ohmori, E. Suzuki, 2002 .

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

N. Makri, A. Nakayama, Jeb S. Kegerreis, 2008, The Journal of chemical physics.

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

A. Nakayama, T. Taketsugu, Keisuke Niimi, 2015, Physical chemistry chemical physics : PCCP.

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

A. Nakayama, T. Taketsugu, Yuriko Ono, 2012, The Journal of chemical physics.

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

K. Uosaki, A. Nakayama, T. Taketsugu, 2013, Physical chemistry chemical physics : PCCP.

Constraint structure optimization to a specific minimum using ionization energy

Jun-Ya Hasegawa, Akira Nakayama, Iori Harada, 2018, J. Comput. Chem..

A. Nakayama, K. Hagiwara, 1994 .