List of works - Wai-Yim Ching

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

scientific article published on 20 September 2017

Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP).

scientific article published in April 2015

Accurate redetermination of the X-ray structure and electronic bonding in adenosylcobalamin

scientific article published in February 2004

Atomic picture of elastic deformation in a metallic glass

scientific article

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite

Calculating van der Waals-London dispersion spectra and Hamaker coefficients of carbon nanotubes in water from ab initio optical properties

article

Charge distribution and hydrogen bonding of a collagen α2 -chain in vacuum, hydrated, neutral, and charged structural models

article

Chirality-dependent properties of carbon nanotubes: electronic structure, optical dispersion properties, Hamaker coefficients and van der Waals–London dispersion interactions

article

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O.

scientific article published on 6 December 2017

Critical point analysis of the interband transition strength of electrons

article

Deformation behavior of an amorphous zeolitic imidazolate framework - from a supersoft material to a complex organometallic alloy

scientific article published on 01 November 2018

Dependence of DNA electronic structure on environmental and structural variations

scientific article published in August 2006

Dependence of the strength of van der Waals interactions on the details of the dielectric response variation

article

Dielectric response variation and the strength of van der Waals interactions

scientific article published on 20 November 2013

Disentangling the Effects of Shape and Dielectric Response in van der Waals Interactions between Anisotropic Bodies

article

Dispersion interactions between optically anisotropic cylinders at all separations: Retardation effects for insulating and semiconducting single-wall carbon nanotubes

article

Electronic structure and partial charge distribution of Doxorubicin in different molecular environments

scientific article published on 27 February 2015

Electronic structure and physical properties of the spinel-type phase of BeP2N4from all-electron density functional calculations

scholarly article in Physical Review B, vol. 83 no. 15, April 2011

Electronic structure of a grain-boundary model inSrTiO3

scientific article published on 15 July 1999

Electronic structure of aluminum nitride: Theory and experiment

article

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide

scientific article published on 8 July 2014

Electronic structures, total energies, and optical properties of alpha -rhombohedral B12 and alpha -tetragonal B50 crystals

scientific article

Electronic, structural, and optical properties of crystalline yttria

scientific article

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

scientific article published in 2022

Grain boundary strengthening in alumina by rare earth impurities

scientific article published in January 2006

High sensitivity of the positron-density distribution to the K doping in C60.

scientific article

High-resolution spectroscopy of bonding in a novel BeP2N4 compound

scientific article published on 3 April 2014

Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA.

scientific article published on 5 June 2017

Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNA.

scientific article published on 18 July 2016

Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement

scientific article published on 19 November 2019

Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

scientific article published on 05 August 2020

Long range interactions in nanoscale science

article

Metallic Ternary Telluride with Sphalerite Superstructure

Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

scientific article published on 01 February 2019

Optical Properties and van der Waals-London Dispersion Interactions in Inorganic and Biomolecular Assemblies

article

Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence

scientific article published on February 2015

Optical properties of a near- axis tilt grain boundary in

article

Optically anisotropic infinite cylinder above an optically anisotropic half space: Dispersion interaction of a single-walled carbon nanotube with a substrate

scientific article

Polarity-Controlled Attachment of Cytochrome C for High-Performance Cytochrome C/Graphene van der Waals Heterojunction Photodetectors

Quantum mechanical metric for internal cohesion in cement crystals

scientific article published on 5 December 2014

Spectral mixing formulations for van der Waals-London dispersion interactions between multicomponent carbon nanotubes

scientific article published on 10 September 2008

Spectroscopic imaging of electron energy loss spectra using ab initio data and function field visualization

scientific article

Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)

Synthesis of monodisperse rod-shaped silica particles through biotemplating of surface-functionalized bacteria

scientific article published on 20 April 2020

The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology.

scientific article published on 29 May 2017

The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC

Theoretical nonlinear response of complex single crystal under multi-axial tensile loading ⬇️

scientific article published on January 1, 2013

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method ⬇️

scientific article published on February 10, 2009

van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects

scientific article

van der Waals–London dispersion interactions for optically anisotropic cylinders: Metallic and semiconducting single-wall carbon nanotubes

article

List of works by Wai-Yim Ching

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP).

Accurate redetermination of the X-ray structure and electronic bonding in adenosylcobalamin

Atomic picture of elastic deformation in a metallic glass

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite

Calculating van der Waals-London dispersion spectra and Hamaker coefficients of carbon nanotubes in water from ab initio optical properties

Charge distribution and hydrogen bonding of a collagen α2 -chain in vacuum, hydrated, neutral, and charged structural models

Chirality-dependent properties of carbon nanotubes: electronic structure, optical dispersion properties, Hamaker coefficients and van der Waals–London dispersion interactions

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O.

Critical point analysis of the interband transition strength of electrons

Deformation behavior of an amorphous zeolitic imidazolate framework - from a supersoft material to a complex organometallic alloy

Dependence of DNA electronic structure on environmental and structural variations

Dependence of the strength of van der Waals interactions on the details of the dielectric response variation

Dielectric response variation and the strength of van der Waals interactions

Disentangling the Effects of Shape and Dielectric Response in van der Waals Interactions between Anisotropic Bodies

Dispersion interactions between optically anisotropic cylinders at all separations: Retardation effects for insulating and semiconducting single-wall carbon nanotubes

Electronic structure and partial charge distribution of Doxorubicin in different molecular environments

Electronic structure and physical properties of the spinel-type phase of BeP2N4from all-electron density functional calculations

Electronic structure of a grain-boundary model inSrTiO3

Electronic structure of aluminum nitride: Theory and experiment

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide

Electronic structures, total energies, and optical properties of alpha -rhombohedral B12 and alpha -tetragonal B50 crystals

Electronic, structural, and optical properties of crystalline yttria

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Grain boundary strengthening in alumina by rare earth impurities

High sensitivity of the positron-density distribution to the K doping in C60.

High-resolution spectroscopy of bonding in a novel BeP2N4 compound

Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA.

Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNA.

Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement

Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Long range interactions in nanoscale science

Metallic Ternary Telluride with Sphalerite Superstructure

Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

Optical Properties and van der Waals-London Dispersion Interactions in Inorganic and Biomolecular Assemblies

Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence

Optical properties of a near- axis tilt grain boundary in

Optically anisotropic infinite cylinder above an optically anisotropic half space: Dispersion interaction of a single-walled carbon nanotube with a substrate

Polarity-Controlled Attachment of Cytochrome C for High-Performance Cytochrome C/Graphene van der Waals Heterojunction Photodetectors

Quantum mechanical metric for internal cohesion in cement crystals

Spectral mixing formulations for van der Waals-London dispersion interactions between multicomponent carbon nanotubes

Spectroscopic imaging of electron energy loss spectra using ab initio data and function field visualization

Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)

Synthesis of monodisperse rod-shaped silica particles through biotemplating of surface-functionalized bacteria

The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology.

The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC

Theoretical nonlinear response of complex single crystal under multi-axial tensile loading ⬇️

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method ⬇️

van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects

van der Waals–London dispersion interactions for optically anisotropic cylinders: Metallic and semiconducting single-wall carbon nanotubes