Lista de obras - Yoshitada Morikawa - Dominio Público Uruguay

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 ⬇️

artículo científico publicado el 21 de abril de 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

artículo científico publicado en 2011

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

artículo científico publicado el 24 de agosto de 2007

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2017

Catalyzed chemical polishing of SiO2 glasses in pure water

artículo científico publicado en 2019

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2004

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico

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

artículo científico publicado en 2013

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

artículo científico publicado en 2008

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

artículo científico publicado en 2013

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

artículo científico publicado en 1995

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

artículo científico publicado en 1995

Image potential states from the van der Waals density functional.

artículo científico publicado en 2017

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

artículo científico publicado en 2004

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2005

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

artículo científico publicado en 2012

Manipulable Metal Catalyst for Nanographene Synthesis

artículo científico publicado en 2020

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2010

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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

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

artículo científico publicado en 2006

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado en 1991

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

artículo científico publicado en 2019

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

artículo científico publicado en 2019

Why is formate synthesis insensitive to copper surface structures?

artículo científico publicado en 2006

Lista de obras de Yoshitada Morikawa

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

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

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

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

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

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

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

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

CO chemisorption at metal surfaces and overlayers

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

Catalyzed chemical polishing of SiO2 glasses in pure water

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Image potential states from the van der Waals density functional.

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

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

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

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

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

Manipulable Metal Catalyst for Nanographene Synthesis

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Why is formate synthesis insensitive to copper surface structures?