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List of works by Yoshitada Morikawa

A density functional theory study of self-regenerating catalysts LaFe(1-x)M(x)O(3-y) (M = Pd, Rh, Pt)

scientific article published on 31 October 2011

A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces ⬇️

scientific article published on April 21, 2011

Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces

scientific article published on 08 August 2016

Adsorption of benzene on noble metal surfaces studied by density functional theory with Van der Waals correction

scientific article published on 01 April 2011

Adsorption states of methylthiolate on the Au(111) surface ⬇️

scientific article published on August 24, 2007

Angle-resolved photoemission fromNd2−xCexCuO4(001): A dispersive bandlike Fermi-liquid state of Cu 3dcharacter near the Fermi level

scientific article published on 01 September 1990

Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study

scientific article published on 01 March 2020

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs

scientific article published on 26 June 2020

CO chemisorption at metal surfaces and overlayers

scientific article published on 01 March 1996

CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies

scientific article

Catalyzed chemical polishing of SiO2 glasses in pure water

scientific article published on 01 April 2019

Chemisorption-induced gap state at organic-metal interface: Benzenethiol on Pt(111).

scientific article published on 26 July 2010

Chemisorption-induced gap states at organic-metal interfaces: benzenethiol and benzeneselenol on metal surfaces

scientific article published on 15 February 2012

Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

scientific article published on 03 January 2020

Coverage-dependent core-level binding-energy shifts of alkali-metal atoms on metal surfaces

scientific article published on 01 February 1993

Density functional theoretical calculations for a Co2/gamma-Al2O3 model catalyst: structures of the gamma-Al2O3 bulk and surface and attachment sites for Co2+ ions

scientific article published in March 2006

Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: vacuum level shifts and electronic structures

scientific article published in April 2010

Density functional theory investigation of benzenethiol adsorption on Au(111).

scientific article

Desorption dynamics of CO2 from formate decomposition on Cu(111).

scientific article published on 2 August 2017

Diffusion mechanism of Na ion-polaron complex in potential cathode materials NaVOPO4 and VOPO4 for rechargeable sodium-ion batteries

scientific article published on 01 September 2018

Direct observation of hydrogen-bond exchange within a single water dimer

scientific article published on 24 April 2008

Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces

scientific article published on 01 July 2014

Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction

scientific article published on 29 March 2019

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water Solvent: Oxidative Addition Step

scientific article published on 19 December 2016

First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces

scientific article published on May 2013

First-principles theoretical study of Alq3Al interfaces: origin of the interfacial dipole.

scientific article published in June 2008

First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces.

scientific article published on 16 May 2013

First-principles theoretical study of metallic states of DCNQI-(Cu,Ag) systems: Simplicity and variety in complex systems

scientific article published on 01 June 1995

Further lowering of work function by oxygen adsorption on the K/Si(001) surface

scientific article published on 01 May 1995

Image potential states from the van der Waals density functional.

scientific article published in July 2017

Imaging of all dangling bonds and their potential on the Ge/Si105 surface by noncontact atomic force microscopy

scientific article published on 20 December 2004

Individual Atomic Imaging of Multiple Dopant Sites in As-Doped Si Using Spectro-Photoelectron Holography.

scientific article

Intermolecular interaction as the origin of red shifts in absorption spectra of zinc-phthalocyanine from first-principles

scientific article

Kinetic mechanism of methanol decomposition on Ni(111) surface: a theoretical study

scientific article published on 01 June 2005

Local electronic properties at organic-metal interfaces: thiophene derivatives on Pt(111).

scientific article published on 12 October 2012

Manipulable Metal Catalyst for Nanographene Synthesis

scientific article published on 22 October 2020

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

scientific article published on 01 May 2018

Optimized structures and electronic properties of alkali-metal (Na, K) -adsorbed Si(001) surfaces

scientific article published on 01 February 1992

Order-disorder phase transition on the Si(001) surface: Critical role of dimer defects

scientific article published on 01 May 1994

Origin of the Stability of Ge(105) on Si: A New Structure Model and Surface Strain Relaxation

scientific article published in Physical Review Letters

Photoelectron Holographic Atomic Arrangement Imaging of Cleaved Bimetal-intercalated Graphite Superconductor Surface

scientific article

Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations

scientific article published on 01 July 2018

Role of molecular orbitals near the fermi level in the excitation of vibrational modes of a single molecule at a scanning tunneling microscope junction

scientific article published on 2 April 2008

Spin- and energy-dependent tunneling through a single molecule with intramolecular spatial resolution

scientific article published on 21 July 2010

State-selective dissociation of a single water molecule on an ultrathin MgO film

scientific article published on 18 April 2010

Structural and dynamic properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide/mica and graphite interfaces revealed by molecular dynamics simulation

scientific article published on 19 February 2018

Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001).

scientific article published in January 2006

Structure of the water/platinum interface--a first principles simulation under bias potential

scientific article

Theoretical investigation of the electronic structure of the Alq(3)/Mg interface.

scientific article published on 20 January 2009

Theoretical support to the double-layer model for potassium adsorption on the Si(001) surface

scientific article published on 01 August 1991

Van der Waals density functional study of formic acid adsorption and decomposition on Cu(111)

scientific article published on 01 April 2019

Vibration-driven reaction of CO2 on Cu surfaces via Eley-Rideal-type mechanism

scientific article published on 24 June 2019

Why is formate synthesis insensitive to copper surface structures?

scientific article published in January 2006

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