Lista de obras - Yuki Nagata - Dominio Público Uruguay

A new force field including charge directionality for TMAO in aqueous solution

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution

artículo científico publicado en 2015

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface

artículo científico publicado en 2019

Analyzing atomic liquids and solids by means of two-dimensional Raman spectra in frequency domain

Aqueous Heterogeneity at the Air/Water Interface Revealed by 2D-HD-SFG Spectroscopy

artículo científico publicado en 2014

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior

artículo científico publicado en 2008

Both Inter- and Intramolecular Coupling of O-H Groups Determine the Vibrational Response of the Water/Air Interface

artículo científico publicado en 2016

Chemisorbed and Physisorbed Water at the TiO2/Water Interface

artículo científico publicado en 2017

Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte

Correction to Definition of Free O–H Groups of Water at the Air–Water Interface

artículo científico publicado en 2018

Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-visible spectroscopy.

artículo científico publicado en 2018

Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode

artículo científico publicado en 2020

Definition of Free O-H Groups of Water at the Air-Water Interface.

artículo científico publicado en 2017

Dipolar Molecular Capping in Quantum Dot-Sensitized Oxides: Fermi Level Pinning Precludes Tuning Donor-Acceptor Energetics

artículo científico publicado en 2017

Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111).

artículo científico publicado en 2017

Electrochemically Durable Thiophene Alkanethiol Self-Assembled Monolayers

scientific article published on 06 February 2014

Excess Hydrogen Bond at the Ice-Vapor Interface around 200 K.

artículo científico publicado en 2017

Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice.

scientific article published on 12 December 2016

Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation

artículo científico publicado en 2017

Ice-nucleating bacteria control the order and dynamics of interfacial water

artículo científico publicado en 2016

Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface

artículo científico publicado en 2014

Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water

artículo científico publicado en 2015

Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study

Mechanism of vibrational energy dissipation of free OH groups at the air-water interface

artículo científico publicado en 2013

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

Molecular Insight into the Slipperiness of Ice

artículo científico publicado en 2018

Molecular Mechanism of Water Evaporation

artículo científico publicado en 2015

Molecular Modeling of Water Interfaces: From Molecular Spectroscopy to Thermodynamics

artículo científico publicado en 2016

Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation

scientific article published on 06 March 2020

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study

artículo científico publicado en 2012

Molecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy

artículo científico publicado en 2015

Nature of Excess Hydrated Proton at the Water-Air Interface

scientific article published on 03 January 2020

Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface

artículo científico publicado en 2012

Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice. ⬇️

artículo científico publicado en 2017

Oppositely Charged Ions at Water-Air and Water-Oil Interfaces: Contrasting the Molecular Picture with Thermodynamics

artículo científico publicado en 2016

Phase-space algorithm for simulating quantum nonlinear response functions of bosons using stochastic classical trajectories

scientific article published on 12 October 2010

Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface

artículo científico publicado en 2013

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

artículo científico publicado en 2010

Quantifying Surfactant Alkyl Chain Orientation and Conformational Order from Sum Frequency Generation Spectra of CH Modes at the Surfactant–Water Interface

artículo científico publicado en 2014

Quantum field, interference, and entanglement effects in nonlinear optical spectroscopy

Role of Ion-Pairs in Brønsted Acid Catalysis

Saturation of charge-induced water alignment at model membrane surfaces.

artículo científico publicado en 2018

Spectral diffusion at the water/lipid interface revealed by two-dimensional fourth-order optical spectroscopy: a classical simulation study

artículo científico publicado en 2011

Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity

artículo científico publicado en 2015

Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation

scientific article published on 06 December 2018

Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

artículo científico publicado en 2019

Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

artículo científico publicado en 2018

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity.

artículo científico publicado en 2018

Surface tension of ab initio liquid water at the water-air interface

artículo científico publicado en 2016

The Surface of Ice under Equilibrium and Nonequilibrium Conditions

scientific article published on 29 March 2019

The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface

article by Yuki Nagata et al published 28 September 2015 in Physical Chemistry Chemical Physics

Time-Resolved Sum Frequency Generation Spectroscopy: A Quantitative Comparison Between Intensity and Phase-Resolved Spectroscopy

artículo científico publicado en 2018

Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function

artículo científico publicado en 2015

Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.

artículo científico publicado en 2017

Two Types of Water at the Water–Surfactant Interface Revealed by Time-Resolved Vibrational Spectroscopy

artículo científico publicado en 2015

Two-dimensional Raman spectra of atomic solids and liquids

Two-dimensional infrared surface spectroscopy for CO on Cu(100): detection of intermolecular coupling of adsorbates

artículo científico publicado en 2007

Ultrafast Vibrational Dynamics of Water Disentangled by Reverse NonequilibriumAb InitioMolecular Dynamics Simulations

article

Unveiling Heterogeneity of Interfacial Water through the Water Bending Mode

artículo científico publicado en 2019

Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy

Vibrational Spectroscopy and Dynamics of Water.

artículo científico publicado en 2016

Vibrational couplings and energy transfer pathways of water's bending mode

scientific article published on 25 November 2020

Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

artículo científico publicado en 2020

Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

artículo científico publicado en 2020

Vibrational spectra of dissociatively adsorbed D2O on Al-terminated α-Al2O3(0001) surfaces from ab initio molecular dynamics

scientific article published on 01 June 2019

Vibrational spectroscopy of hydroxylated α-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study

artículo científico publicado en 2018

Vibrational sum-frequency generation spectroscopy at the water/lipid interface: molecular dynamics simulation study

artículo científico publicado en 2010

Water Bending Mode at the Water-Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study

artículo científico publicado en 2013

π+-π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

artículo científico publicado en 2017

Lista de obras de Yuki Nagata

A new force field including charge directionality for TMAO in aqueous solution

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface

Analyzing atomic liquids and solids by means of two-dimensional Raman spectra in frequency domain

Aqueous Heterogeneity at the Air/Water Interface Revealed by 2D-HD-SFG Spectroscopy

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior

Both Inter- and Intramolecular Coupling of O-H Groups Determine the Vibrational Response of the Water/Air Interface

Chemisorbed and Physisorbed Water at the TiO2/Water Interface

Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte

Correction to Definition of Free O–H Groups of Water at the Air–Water Interface

Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-visible spectroscopy.

Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode

Definition of Free O-H Groups of Water at the Air-Water Interface.

Dipolar Molecular Capping in Quantum Dot-Sensitized Oxides: Fermi Level Pinning Precludes Tuning Donor-Acceptor Energetics

Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111).

Electrochemically Durable Thiophene Alkanethiol Self-Assembled Monolayers

Excess Hydrogen Bond at the Ice-Vapor Interface around 200 K.

Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice.

Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation

Ice-nucleating bacteria control the order and dynamics of interfacial water

Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface

Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water

Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study

Mechanism of vibrational energy dissipation of free OH groups at the air-water interface

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

Molecular Insight into the Slipperiness of Ice

Molecular Mechanism of Water Evaporation

Molecular Modeling of Water Interfaces: From Molecular Spectroscopy to Thermodynamics

Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study

Molecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy

Nature of Excess Hydrated Proton at the Water-Air Interface

Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface

Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice. ⬇️

Oppositely Charged Ions at Water-Air and Water-Oil Interfaces: Contrasting the Molecular Picture with Thermodynamics

Phase-space algorithm for simulating quantum nonlinear response functions of bosons using stochastic classical trajectories

Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

Quantifying Surfactant Alkyl Chain Orientation and Conformational Order from Sum Frequency Generation Spectra of CH Modes at the Surfactant–Water Interface

Quantum field, interference, and entanglement effects in nonlinear optical spectroscopy

Role of Ion-Pairs in Brønsted Acid Catalysis

Saturation of charge-induced water alignment at model membrane surfaces.

Spectral diffusion at the water/lipid interface revealed by two-dimensional fourth-order optical spectroscopy: a classical simulation study

Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity

Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation

Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity.

Surface tension of ab initio liquid water at the water-air interface

The Surface of Ice under Equilibrium and Nonequilibrium Conditions

The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface

Time-Resolved Sum Frequency Generation Spectroscopy: A Quantitative Comparison Between Intensity and Phase-Resolved Spectroscopy

Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function

Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.

Two Types of Water at the Water–Surfactant Interface Revealed by Time-Resolved Vibrational Spectroscopy

Two-dimensional Raman spectra of atomic solids and liquids

Two-dimensional infrared surface spectroscopy for CO on Cu(100): detection of intermolecular coupling of adsorbates

Ultrafast Vibrational Dynamics of Water Disentangled by Reverse NonequilibriumAb InitioMolecular Dynamics Simulations

Unveiling Heterogeneity of Interfacial Water through the Water Bending Mode

Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy

Vibrational Spectroscopy and Dynamics of Water.

Vibrational couplings and energy transfer pathways of water's bending mode

Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

Vibrational spectra of dissociatively adsorbed D2O on Al-terminated α-Al2O3(0001) surfaces from ab initio molecular dynamics

Vibrational spectroscopy of hydroxylated α-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study

Vibrational sum-frequency generation spectroscopy at the water/lipid interface: molecular dynamics simulation study

Water Bending Mode at the Water-Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study

π+-π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces