Lista de obras - Zhipan Liu - Dominio Público Uruguay

A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states

scientific article published on 01 May 2002

A new insight into Fischer-Tropsch synthesis

artículo científico publicado en 2002

A systematic study of CO oxidation on metals and metal oxides: density functional theory calculations

scientific article published on 01 January 2004

Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction

artículo científico publicado en 2018

Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition.

artículo científico publicado en 2018

Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes

scientific article published on 01 February 2008

An insight into alkali promotion: a density functional theory study of CO dissociation on K/Rh(111)

scientific article published on 01 December 2001

Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr

artículo científico publicado en 2016

Atomic structure of boron resolved using machine learning and global sampling

scientific article published on 11 September 2018

Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.

artículo científico publicado en 2004

Carbonyl bonding on oxophilic metal centers: infrared photodissociation spectroscopy of mononuclear and dinuclear titanium carbonyl cation complexes.

artículo científico publicado en 2013

Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold

artículo científico publicado en 2002

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation onTiO2Supported Au

scientific article published in Physical Review Letters

Chiral Gold Nanowires with Boerdijk–Coxeter–Bernal Structure

scientific article published on 01 September 2014

Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network

artículo científico publicado en 2008

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

artículo científico publicado en 2014

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

scientific article published on 07 June 2012

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

artículo científico publicado en 2017

Dehydrogenation inhibition on nano-Au/ZSM-5 catalyst: a novel route for anti-coking in methanol to propylene reaction

artículo científico publicado en 2012

Density functional study of small neutral and charged silver cluster hydrides

scientific article published on 01 October 2006

Design and Observation of Biphase TiO2 Crystal with Perfect Junction

artículo científico publicado en 2014

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

artículo científico publicado en 2013

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase ⬇️

artículo científico publicado el 28 de enero de 2013

Efficient softest mode finding in transition states calculations.

artículo científico publicado en 2013

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

artículo científico publicado en 2014

Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction

Energy Landscape of Zirconia Phase Transitions

artículo científico publicado en 2015

Experimental Evidence of Chiral Gold Nanowires with Boerdijk-Coxeter-Bernal Structure by Atomic-Resolution Imaging

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

artículo científico publicado en 2013

General rules for predicting where a catalytic reaction should occur on metal surfaces: a density functional theory study of C-H and C-O bond breaking/making on flat, stepped, and kinked metal surfaces

artículo científico publicado en 2003

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

scientific article published on 16 December 2019

Graphite to Diamond: Origin for Kinetics Selectivity.

artículo científico publicado en 2017

Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts

scientific article published on 01 November 2018

Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase

artículo científico publicado en 2013

Infrared photodissociation spectroscopy of mass selected homoleptic copper carbonyl cluster cations in the gas phase

artículo científico publicado en 2013

Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge2Sb2Te5.

artículo científico publicado en 2017

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4)

artículo científico publicado en 2006

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

scientific article published on 17 September 2020

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules

artículo científico publicado en 2008

Material discovery by combining stochastic surface walking global optimization with a neural network

artículo científico publicado en 2017

Mechanism and Tafel lines of electro-oxidation of water to oxygen on RuO2(110)

artículo científico publicado en 2010

Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition.

artículo científico publicado en 2016

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition.

artículo científico publicado en 2015

Observation of an all-boron fullerene

artículo científico publicado en 2014

Optimum nanoparticles for electrocatalytic oxygen reduction: the size, shape and new design.

artículo científico publicado en 2013

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution

artículo científico publicado en 2011

Origin and activity of oxidized gold in water-gas-shift catalysis

scientific article published on 19 May 2005

Origin of Oxide sensitivity in gold-based catalysts: a first principle study of CO oxidation over Au supported on monoclinic and tetragonal ZrO2

scientific article published on 10 February 2007

Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from first-principles statistical mechanics studies

scientific article published on 29 May 2008

Particle size, shape and activity for photocatalysis on titania anatase nanoparticles in aqueous surroundings

artículo científico publicado en 2011

Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface

artículo científico publicado en 2006

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling

artículo científico publicado en 2017

Quasi-planar aromatic B36 and B36(-) clusters: all-boron analogues of coronene

artículo científico publicado en 2014

Reaction Network of Layer-to-Tunnel Transition of MnO2.

artículo científico publicado en 2016

Reaction sampling and reactivity prediction using the stochastic surface walking method

scientific article published on 15 December 2014

Real-time observation of nonadiabatic surface dynamics: the first picosecond in the dissociation of NO on iridium

scientific article published on 03 November 2006

Restructuring and Hydrogen Evolution on Pt Nanoparticle.

artículo científico publicado en 2014

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2

artículo científico publicado en 2004

Searching for active binary rutile oxide catalyst for water splitting from first principles

artículo científico publicado en 2012

Searching for new TiO₂ crystal phases with better photoactivity

artículo científico publicado en 2015

Single gold atoms in heterogeneous catalysis: selective 1,3-butadiene hydrogenation over Au/ZrO2

artículo científico publicado en 2006

Small molecule-mediated control of hydroxyapatite growth: free energy calculations benchmarked to density functional theory.

artículo científico publicado en 2013

Stabilizing CO on Au with NO2: electronegative species as promoters on coinage metals?

artículo científico publicado en 2005

Step-enhanced selectivity of NO reduction on platinum-group metals

artículo científico publicado en 2003

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

artículo científico publicado en 2013

Stochastic surface walking method for crystal structure and phase transition pathway prediction

artículo científico publicado en 2014

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu.

artículo científico publicado en 2017

Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search

artículo científico publicado en 2016

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation

artículo científico publicado en 2022

Three-phase junction for modulating electron-hole migration in anatase-rutile photocatalysts.

artículo científico publicado en 2015

Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability

scientific article published on 01 November 2019

Ultrasonic Bending of Silver Nanowires

artículo científico publicado en 2020

Variable-cell double-ended surface walking method for fast transition state location of solid phase transitions

artículo científico publicado en 2015

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer

artículo científico publicado en 2004

Lista de obras de Zhipan Liu

A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states

A new insight into Fischer-Tropsch synthesis

A systematic study of CO oxidation on metals and metal oxides: density functional theory calculations

Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction

Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition.

Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes

An insight into alkali promotion: a density functional theory study of CO dissociation on K/Rh(111)

Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr

Atomic structure of boron resolved using machine learning and global sampling

Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.

Carbonyl bonding on oxophilic metal centers: infrared photodissociation spectroscopy of mononuclear and dinuclear titanium carbonyl cation complexes.

Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation onTiO2Supported Au

Chiral Gold Nanowires with Boerdijk–Coxeter–Bernal Structure

Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

Dehydrogenation inhibition on nano-Au/ZSM-5 catalyst: a novel route for anti-coking in methanol to propylene reaction

Density functional study of small neutral and charged silver cluster hydrides

Design and Observation of Biphase TiO2 Crystal with Perfect Junction

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase ⬇️

Efficient softest mode finding in transition states calculations.

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction

Energy Landscape of Zirconia Phase Transitions

Experimental Evidence of Chiral Gold Nanowires with Boerdijk-Coxeter-Bernal Structure by Atomic-Resolution Imaging

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

General rules for predicting where a catalytic reaction should occur on metal surfaces: a density functional theory study of C-H and C-O bond breaking/making on flat, stepped, and kinked metal surfaces

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

Graphite to Diamond: Origin for Kinetics Selectivity.

Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts

Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase

Infrared photodissociation spectroscopy of mass selected homoleptic copper carbonyl cluster cations in the gas phase

Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge2Sb2Te5.

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4)

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules

Material discovery by combining stochastic surface walking global optimization with a neural network

Mechanism and Tafel lines of electro-oxidation of water to oxygen on RuO2(110)

Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition.

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition.

Observation of an all-boron fullerene

Optimum nanoparticles for electrocatalytic oxygen reduction: the size, shape and new design.

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution

Origin and activity of oxidized gold in water-gas-shift catalysis

Origin of Oxide sensitivity in gold-based catalysts: a first principle study of CO oxidation over Au supported on monoclinic and tetragonal ZrO2

Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from first-principles statistical mechanics studies

Particle size, shape and activity for photocatalysis on titania anatase nanoparticles in aqueous surroundings

Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling

Quasi-planar aromatic B36 and B36(-) clusters: all-boron analogues of coronene

Reaction Network of Layer-to-Tunnel Transition of MnO2.

Reaction sampling and reactivity prediction using the stochastic surface walking method

Real-time observation of nonadiabatic surface dynamics: the first picosecond in the dissociation of NO on iridium

Restructuring and Hydrogen Evolution on Pt Nanoparticle.

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2

Searching for active binary rutile oxide catalyst for water splitting from first principles

Searching for new TiO₂ crystal phases with better photoactivity

Single gold atoms in heterogeneous catalysis: selective 1,3-butadiene hydrogenation over Au/ZrO2

Small molecule-mediated control of hydroxyapatite growth: free energy calculations benchmarked to density functional theory.

Stabilizing CO on Au with NO2: electronegative species as promoters on coinage metals?

Step-enhanced selectivity of NO reduction on platinum-group metals

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

Stochastic surface walking method for crystal structure and phase transition pathway prediction

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu.

Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search

The JPC Periodic Table

The JPC Periodic Table

The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation

Three-phase junction for modulating electron-hole migration in anatase-rutile photocatalysts.

Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability

Ultrasonic Bending of Silver Nanowires

Variable-cell double-ended surface walking method for fast transition state location of solid phase transitions

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer