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List of works by Zhipan Liu

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

scientific article published on 01 October 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

scientific article published on 16 July 2018

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

scientific article

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

scientific article published on 01 February 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.

scientific article published in September 2004

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

scientific article

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

scientific article published on 01 December 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

scientific article published on 22 July 2008

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

scientific article published on 05 December 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

scientific article published on 28 November 2017

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

scientific article published on 01 May 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

scientific article published on 3 September 2014

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

scientific article published on 22 November 2013

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase ⬇️

scientific article published on January 28, 2013

Efficient softest mode finding in transition states calculations.

scientific article

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

scientific article published on 22 April 2014

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

Energy Landscape of Zirconia Phase Transitions

scientific article published on 19 June 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

scientific article published on 20 June 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

scientific article published on 01 February 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.

scientific article

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

scientific article published on 27 February 2013

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

scientific article published on 08 August 2013

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

scientific article published on 23 May 2017

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

scientific article published on 01 May 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

scientific article published in December 2008

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

scientific article published on 30 June 2017

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

scientific article published on 06 December 2010

Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition.

scientific article published on 27 June 2016

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

scientific article

Observation of an all-boron fullerene

scientific article published on 13 July 2014

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

scientific article

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

scientific article published on 7 June 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

scientific article published on 9 September 2011

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

scientific article published on 01 August 2006

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

scientific article published on 27 January 2017

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

scientific article published on 01 September 2014

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

scientific article published on 18 April 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.

scientific article published on 26 November 2014

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

scientific article published on 06 October 2004

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

scientific article published on 31 August 2012

Searching for new TiO₂ crystal phases with better photoactivity

scientific article published on 13 March 2015

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

scientific article published on 01 October 2006

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

scientific article published on 28 October 2013

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

scientific article published on 22 December 2005

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

scientific article published on 01 December 2003

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

scientific article published on 19 February 2013

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

scientific article published on 01 September 2014

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

scientific article published in October 2017

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

scientific article published on 2 August 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

scientific article published in 2022

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

scientific article published on 7 April 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

scientific article published on 12 November 2020

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

scientific article published on 5 October 2015

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

scientific article published on 01 June 2004

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