List of works - Cai-Zhuang Wang

'Crystal Genes' in Metallic Liquids and Glasses

scientific article published on 31 March 2016

A coefficient average approximation towards Gutzwiller wavefunction formalism ⬇️

scientific article published on 3 June 2015

A computational study of diffusion in a glass-forming metallic liquid

scientific article published on 9 June 2015

Ab initio molecular dynamics simulation of liquid Al88Si12 alloys

scientific article published in January 2005

Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K.

scientific article published in December 2016

An adaptive genetic algorithm for crystal structure prediction

scientific article published on 18 December 2013

Appearance of bulk-like motifs in Si, Ge, and Al clusters

scientific article published on 15 June 2010

Appearance of the bulk motif in Al clusters

scientific article published in July 2008

Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations.

scientific article published on 12 December 2013

Broadband optical absorption by tunable Mie resonances in silicon nanocone arrays

scientific article

Bulklike structures for medium-sized Al(n) (n=31-40) clusters

scientific article published in April 2009

Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

scientific article published on 22 June 2020

Codability criterion for picking proteinlike structures from random three-dimensional configurations.

scientific article

Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction

scientific article published on 16 August 2010

Comparison of the growth patterns of Si(n) and Ge(n) clusters (n = 25-33).

scientific article published on 6 June 2008

Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules

scientific article published on 26 August 2016

Correlation matrix renormalization theory in multi-band lattice systems

scientific article published on 05 October 2020

Crystal genes in a marginal glass-forming system of Ni50Zr50.

scientific article published on 6 November 2017

Determining whether metals nucleate homogeneously on graphite: A case study with copper

scholarly article in Physical Review B, vol. 90 no. 19, November 2014

Development of interatomic potential for Al-Tb alloys using a deep neural network learning method

scientific article published on 11 August 2020

Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers

scientific article published on 8 November 2005

Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon

scientific article published on 5 November 2015

Dynamics of the trimeric AcrB transporter protein inferred from a B-factor analysis of the crystal structure

scientific article published on January 2006

Effect of chain connectivity on the structure of Lennard-Jones liquid and its implicationon statistical potentials for protein folding.

scientific article

Effect of oxygen on the stability of Ag islands on Si(111)-7×7

Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy

scientific article published on 10 August 2016

Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

scientific article

Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO–NEGF approach ⬇️

scientific article published on February 12, 2013

Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5

article published in 2018

Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy

scientific article published on November 2016

Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme

scientific article

Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm

scientific article published on 28 January 2014

Fast method for estimating the energy distribution of globular states of proteins

scientific article published on 22 August 2005

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

scientific article

Fe-Fe adatom interaction and growth morphology on graphene

scholarly article in Physical Review B, vol. 84 no. 23, December 2011

Fe-Si networks in Na2FeSiO4 cathode materials

scientific article published on 15 August 2016

Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe_{3} under Pressure ⬇️

scientific article

Formation of Multilayer Cu Islands Embedded beneath the Surface of Graphite: Characterization and Fundamental Insights

Fundamental Link between β Relaxation, Excess Wings, and Cage-Breaking in Metallic Glasses

scientific article published on 26 September 2018

Geometric structures of Ge(n) (n=34-39) clusters

scientific article published in June 2010

Growth and characterization of BaZnGa

Growth morphology and properties of metals on graphene

Growth morphology and thermal stability of metal islands on graphene

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Heat-induced transformation of nanodiamond into a tube-shaped fullerene: a molecular dynamics simulation

scientific article published on 23 December 2003

High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene ⬇️

scientific article published on July 13, 2012

High photon-to-heat conversion efficiency in the wavelength region of 250-1200 nm based on a thermoelectric Bi2Te3 film structure

scientific article published on 16 March 2017

High-pressure structures of yttrium hydrides

scientific article published on 9 June 2017

Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

scientific article

Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films

scientific article published on 8 March 2017

Interplay between surface and surface resonance states on height selective stability of fcc Dy(111) film at nanoscale

scientific article published on 7 November 2016

Islands and holes as measures of mass balance in growth of the(3×3)R30°phase of Ag on Si(111)

scholarly article in Physical Review B, vol. 82 no. 24, December 2010

Local structure order in Pd78Cu6Si16 liquid

scientific article

Magic structures of h-passivated 110 silicon nanowires

scientific article published in February 2006

Manipulation of Dirac cones in intercalated epitaxial graphene

scholarly article in Carbon, vol. 123, October 2017

Metal intercalation-induced selective adatom mass transport on graphene

article published in 2016

Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets

scientific article published on 14 November 2016

Nano-Cr-film-based solar selective absorber with high photo-thermal conversion efficiency and good thermal stability

New layered structures of cuprous chalcogenides as thin film solar cell materials: Cu2Te and Cu2Se

scientific article published on 15 October 2013

New stable Re-B phases for ultra-hard materials

scientific article published on 16 October 2014

Novel penta-graphene nanotubes: strain-induced structural and semiconductor-metal transitions

scientific article

Nucleation and growth of Ag islands on the (\surd 3\times \surd 3)\mathrm {R}30^{\circ } phase of Ag on Si(111)

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

scientific article

Origin of pressure-induced crystallization of Ce75Al25 metallic glass

scientific article published on 9 March 2015

Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

scientific article published on 25 April 2020

Oscillatory electrostatic potential on graphene induced by group IV element decoration

scientific article published on 13 October 2017

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

scientific article published in February 2018

Platelike structures of semiconductor clusters Ge(n) (n = 40-44).

scientific article published in September 2009

Predicting binding sites of hydrolase-inhibitor complexes by combining several methods

scientific article

Robust diamond-like Fe-Si network in the zero-strain Na FeSiO4 cathode

Selenium Edge as a Selective Anchoring Site for Lithium-Sulfur Batteries with MoSe2/Graphene-Based Cathodes

scientific article published on 24 May 2019

Si78 double cage structure and special optical properties

scientific article published on 5 October 2015

Solute-solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study

scientific article published on 7 May 2015

Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass ⬇️

scientific article published on December 23, 2011

Stabilities and fragmentation energies of Si(n) clusters (n = 2-33).

scientific article published on 21 October 2009

Stabilizing the crystal structures of NaFePO4 with Li substitutions

scientific article published on 01 July 2020

Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface.

scientific article

Structural model of the Rev regulatory protein from equine infectious anemia virus

scientific article

Structure of the clean Gd5Ge4(010) surface

scientific article published on 28 October 2013

Structures and magnetic properties of Fe clusters on graphene

scholarly article in Physical Review B, vol. 90 no. 15, October 2014

Structures and stabilities of Pb(n) (n <or= 20) clusters

scientific article published in June 2009

Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm

scholarly article in RSC Advances, vol. 3 no. 44, 2013

Structures of Pb(n) (n = 21-30) clusters from first-principles calculations

scientific article published on 29 October 2010

Structures of defects on anatase TiO2(001) surfaces

scientific article published on 3 August 2017

Structures of medium-sized silicon clusters

scientific article published in Nature

Tailored Plasmons in Pentacene/Graphene Heterostructures with Interlayer Electron Transfer

scientific article published on 14 August 2019

Theoretical Prediction of Si2-Si33 Absorption Spectra

scientific article published on 7 July 2017

Theoretical study on the structures and optical absorption of Si₁₇₂ nanoclusters

scientific article published on 7 August 2015

Transition metals on the (0 0 0 1) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology

Zero-Strain Na2FeSiO4 as Novel Cathode Material for Sodium-Ion Batteries

scientific article published on 28 June 2016

List of works by Cai-Zhuang Wang

'Crystal Genes' in Metallic Liquids and Glasses

A coefficient average approximation towards Gutzwiller wavefunction formalism ⬇️

A computational study of diffusion in a glass-forming metallic liquid

Ab initio molecular dynamics simulation of liquid Al88Si12 alloys

Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K.

An adaptive genetic algorithm for crystal structure prediction

Appearance of bulk-like motifs in Si, Ge, and Al clusters

Appearance of the bulk motif in Al clusters

Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations.

Broadband optical absorption by tunable Mie resonances in silicon nanocone arrays

Bulklike structures for medium-sized Al(n) (n=31-40) clusters

Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

Codability criterion for picking proteinlike structures from random three-dimensional configurations.

Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction

Comparison of the growth patterns of Si(n) and Ge(n) clusters (n = 25-33).

Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules

Correlation matrix renormalization theory in multi-band lattice systems

Crystal genes in a marginal glass-forming system of Ni50Zr50.

Determining whether metals nucleate homogeneously on graphite: A case study with copper

Development of interatomic potential for Al-Tb alloys using a deep neural network learning method

Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers

Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon

Dynamics of the trimeric AcrB transporter protein inferred from a B-factor analysis of the crystal structure

Effect of chain connectivity on the structure of Lennard-Jones liquid and its implicationon statistical potentials for protein folding.

Effect of oxygen on the stability of Ag islands on Si(111)-7×7

Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy

Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO–NEGF approach ⬇️

Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5

Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy

Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme

Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm

Fast method for estimating the energy distribution of globular states of proteins

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

Fe-Fe adatom interaction and growth morphology on graphene

Fe-Si networks in Na2FeSiO4 cathode materials

Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe_{3} under Pressure ⬇️

Formation of Multilayer Cu Islands Embedded beneath the Surface of Graphite: Characterization and Fundamental Insights

Fundamental Link between β Relaxation, Excess Wings, and Cage-Breaking in Metallic Glasses

Geometric structures of Ge(n) (n=34-39) clusters

Growth and characterization of BaZnGa

Growth morphology and properties of metals on graphene

Growth morphology and thermal stability of metal islands on graphene

Heat-induced transformation of nanodiamond into a tube-shaped fullerene: a molecular dynamics simulation

High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene ⬇️

High photon-to-heat conversion efficiency in the wavelength region of 250-1200 nm based on a thermoelectric Bi2Te3 film structure

High-pressure structures of yttrium hydrides

Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films

Interplay between surface and surface resonance states on height selective stability of fcc Dy(111) film at nanoscale

Islands and holes as measures of mass balance in growth of the(3×3)R30°phase of Ag on Si(111)

Local structure order in Pd78Cu6Si16 liquid

Magic structures of h-passivated 110 silicon nanowires

Manipulation of Dirac cones in intercalated epitaxial graphene

Metal intercalation-induced selective adatom mass transport on graphene

Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets

Nano-Cr-film-based solar selective absorber with high photo-thermal conversion efficiency and good thermal stability

New layered structures of cuprous chalcogenides as thin film solar cell materials: Cu2Te and Cu2Se

New stable Re-B phases for ultra-hard materials

Novel penta-graphene nanotubes: strain-induced structural and semiconductor-metal transitions

Nucleation and growth of Ag islands on the (\surd 3\times \surd 3)\mathrm {R}30^{\circ } phase of Ag on Si(111)

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

Origin of pressure-induced crystallization of Ce75Al25 metallic glass

Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

Oscillatory electrostatic potential on graphene induced by group IV element decoration

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

Platelike structures of semiconductor clusters Ge(n) (n = 40-44).

Predicting binding sites of hydrolase-inhibitor complexes by combining several methods

Robust diamond-like Fe-Si network in the zero-strain Na FeSiO4 cathode

Selenium Edge as a Selective Anchoring Site for Lithium-Sulfur Batteries with MoSe2/Graphene-Based Cathodes

Si78 double cage structure and special optical properties

Solute-solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study

Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass ⬇️

Stabilities and fragmentation energies of Si(n) clusters (n = 2-33).

Stabilizing the crystal structures of NaFePO4 with Li substitutions

Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface.

Structural model of the Rev regulatory protein from equine infectious anemia virus

Structure of the clean Gd5Ge4(010) surface

Structures and magnetic properties of Fe clusters on graphene