A5063132361- Spectroscopy and Quantum Chemical Studies
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Quantum, superfluid, helium dynamics
- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- Electrostatics and Colloid Interactions
- Crystallography and molecular interactions
- Lipid Membrane Structure and Behavior
- nanoparticles nucleation surface interactions
- Electron and X-Ray Spectroscopy Techniques
- Semiconductor materials and devices
- Subcritical and Supercritical Water Processes
- High-pressure geophysics and materials
- Solid-state spectroscopy and crystallography
- Electrochemical Analysis and Applications
- Electrocatalysts for Energy Conversion
- Graphene research and applications
- Fuel Cells and Related Materials
- Advanced NMR Techniques and Applications
- Electronic and Structural Properties of Oxides
- Quasicrystal Structures and Properties
- Optical and Acousto-Optic Technologies
- Graphene and Nanomaterials Applications
Cornell University
2020-2024
Ithaca College
2021
Princeton University
2016-2020
Princeton Public Schools
2018-2020
National Taipei University of Technology
2015
National Taiwan University
2014
McGill University
2011
Gwangju Institute of Science and Technology
2011
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations materials using state-of-the art electronic-structure techniques, based on density-functional theory, perturbation and many-body within the plane-wave pseudo-potential projector-augmented-wave approaches. owes its popularity to wide variety properties processes it allows simulate, performance increasingly broad array hardware architectures, a community researchers that rely capabilities as core...
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, polymorphic former drug candidate, chloride salt hydrate, co-crystal and bulky flexible molecule. This seen substantial growth in the number participants, broad range giving unique insight into state art field. Significant progress treating molecules, usage hierarchical approaches to ranking structures, application density-functional...
Significance Water is vital to our everyday life, but its structure at a molecular level still not fully understood from either experiment or theory. The latter hampered by inability construct purely predictive, first principles model. difficulty in modeling water lies capturing the delicate interplay among many strong and weak forces that govern behavior phase diagram. Herein, simulations with recently proposed nonempirical quantum mechanical approach (the SCAN density functional) yield an...
TiO<sub>2</sub> is a widely used photocatalyst in science and technology its interface with water important fields ranging from geochemistry to biomedicine.
Reliable prediction of the polymorphic energy landscape a molecular crystal would yield profound insight into drug development in terms existence and likelihood late-appearing polymorphs. However, computational polymorphs is highly challenging due to high dimensionality conformational crystallographic space accompanied by need for relative free energies within 1 kJ/mol per molecule. In this study, we combine most successful structure sampling strategy with first-principles ranking latest...
The photocatalytic activity of TiO2 for water splitting has been known decades, yet the adsorption structure and hydrogen bonding at interface with have remained controversial. We investigate prototypical aqueous anatase (101) using ab initio molecular dynamics (AIMD) strongly constrained appropriately normed (SCAN) density functional, recently shown to provide an excellent description properties bulk liquid water. find that forms a stable bilayer intact molecules ice-like enhanced dipole...
Piperidinium-functionalized polyethylene-based alkaline anion exchange membranes that show high hydroxide conductivities and good stabilities are easily prepared using photocatalytic hydroamination reactions.
A comprehensive microscopic understanding of ambient liquid water is a major challenge for ab initio simulations as it simultaneously requires an accurate quantum mechanical description the underlying potential energy surface (PES) well extensive sampling configuration space. Due to presence light atoms (e.g. H or D), nuclear fluctuations lead observable changes in structural properties isotope effects), and therefore provide yet another approaches. In this work, we demonstrate that...
Cathodic corrosion represents an enigmatic electrochemical process in which metallic electrodes corrode under sufficiently reducing potentials. Although discovered by Fritz Haber the 19th century, only recently has progress been made beginning to understand atomistic mechanisms of corroding bulk electrodes. The creation nanoparticles as end-product suggests additional length scale complexity. Here, we studied dynamic evolution morphology, composition, and crystallographic structural...
We introduce a local order metric (LOM) that measures the degree of in neighborhood an atomic or molecular site condensed medium. The LOM maximizes overlap between spatial distribution sites belonging to and corresponding suitable reference system. takes value tending zero for completely disordered environments one match perfectly reference. averaged its standard deviation define two scalar parameters, $S$ $\delta S$, characterize with excellent resolution crystals, liquids, amorphous...
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish more accurate reliable description electronic structure systems throughout biology, chemistry, physics, materials science. However, high computational cost associated with evaluation all required EXX quantities has limited applicability DFT treatment large molecules complex condensed-phase materials. To overcome this...
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using SCAN meta-GGA functional approximation, and carry out systematic comparisons with results obtained from GGA-level PBE functional, Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive functional. analyze various properties including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds,...
In this work, we have explored the use of a third species during chemical vapor deposition (CVD) to direct thin-film growth occur exclusively on one surface in presence another. Using combination density functional theory (DFT) calculations and experiments, including situ analysis, examined 4-octyne as coadsorbate CVD ZrO2 thin films SiO2 Cu surfaces. At sufficiently high partial pressures low substrate temperatures, find that can effectively compete for adsorption sites, blocking...
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio dynamics yields cell parameters accurate to within $2%$ experiment a set pyridinelike crystals at finite temperatures pressures. From the experimental expansion curve, we find that pyridine-I has Debye temperature just above its melting point, indicating sizable NQE...
In the previous paper of this series [Ko, H.-Y. et al. J. Chem. Theory Comput.2020, 16, 3757-3785], we presented a theoretical and algorithmic framework based on localized representation occupied space that exploits inherent sparsity in real-space evaluation exact exchange (EXX) interaction finite-gap systems. This was accompanied by detailed description exx, massively parallel hybrid message-passing interface MPI/OpenMP implementation approach Quantum ESPRESSO (QE) enables linear scaling...
Arc-plasma synthesis and <italic>ab initio</italic> simulations find a growth mechanism of boron nitride nanotubes.
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local furnish more accurate description underlying electronic structure, albeit at high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed...
In this work, an investigation of supercritical water is presented combining inelastic and deep neutron scattering experiments molecular dynamics simulations based on a machine-learned potential ab initio quality. The local hydrogen investigated at 250 bar in the temperature range 553–823 K, covering evolution from subcritical liquid to gas-like water. libration, bending, stretching motions vibrational density states studied, analyzing spectral features by mode decomposition. Moreover,...
Metal string complexes or extended metal atom chains (EMACs) belong to a family of molecules that consist linear chain directly bonded atoms embraced helically by four multidentate organic ligands. These ligands are usually made up repeating pyridyl units, single-nitrogen-substituted heterocyclic annulenes, bridged independent amido groups. Here, in this paper, we show these annulenes actually nanoscale molecular split-ring resonators (SRRs) can exhibit simultaneous negative electric...
Extracts from dry leaves of<italic>Cinnamomum osmophloeum</italic>concentration-dependently inhibit<italic>Helicobacter pylori</italic>growth and postinfectious interleukin-8 expression in human gastric epithelium.
We carry out x-ray absorption spectroscopy experiment at the oxygen $K$ edge in croconic acid (${\mathrm{C}}_{5}{\mathrm{H}}_{2}{\mathrm{O}}_{5}$) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental spectrum well reproduced electron-hole excitation theory simulations from configuration ab initio dynamics simulation. When inversion symmetry broken state, hydrogen bonding environment on two bonded...