A5068239619- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Physics of Superconductivity and Magnetism
- Quantum and electron transport phenomena
- Soil and Unsaturated Flow
- Metal-Organic Frameworks: Synthesis and Applications
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Quantum Computing Algorithms and Architecture
- Landslides and related hazards
- Geotechnical Engineering and Soil Mechanics
- Covalent Organic Framework Applications
- Advanced Condensed Matter Physics
- Machine Learning in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Polymer composites and self-healing
- Advanced Physical and Chemical Molecular Interactions
- Semiconductor materials and devices
- Dam Engineering and Safety
- Electronic and Structural Properties of Oxides
- Graphene research and applications
- Organic Light-Emitting Diodes Research
- Molecular Junctions and Nanostructures
- Catalysis and Oxidation Reactions
- Carbon dioxide utilization in catalysis
Technical University of Darmstadt
2024
Hanoi University of Mining and Geology
2024
Institute of Marine Geology and Geophysics
2024
Victoria University of Wellington
2023
Columbia University
2021-2022
University of Minnesota System
2019-2021
Vietnam National University Ho Chi Minh City
2014-2021
University of Minnesota
2018-2021
Ho Chi Minh City University of Technology
2019-2021
Viet Duc Hospital
2021
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well accelerates the development new methodology complex computational workflows. This paper explains design philosophy behind enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using environment. We then summarize capabilities for molecular solid-state simulations. Finally,...
A review of hysteresis models for soil-water characteristic curves is presented. The can be categorized into two groups: (i) domain (or physically based models) and (ii) empirical models. Some are capable predicting scanning curves, while other the boundary wetting curve drying curve. comparison ability five selected to predict showed that Feng Fredlund model with enhancements by Pham, Fredlund, Barbour appears most appropriate engineering practice. Another among Mualem model-II gives best...
A systematic investigation on electronic band structure of a series isoreticular metal–organic frameworks (IRMOFs) using density functional theory has been carried out. Our results show that halogen atoms can be used as groups to tune not only the gap but also valence maximum (VBM) in MOFs. Among (F, Cl, Br, I), iodine is best candidate reduce and increase VBM value. In addition, it found for antiaromatic linker DHPDC (1,4-dihydropentalene-2,5-dicarboxylic acid) energy 0.95 eV, which even...
The current thermoremendable polyurethanes (PUs) based on reversible Diels–Alder (DA) chemistry featuring both good mechanical properties and efficient macrodamage healability are up to now built with the DA bonds located in hard domains restricted mobility, which hinders reversibility. Thus, healing process these materials requires predissociation of via retro reaction at high temperatures (110–180 °C) followed by re-formation, may compromise material performance integrity. Here, we show a...
Electronic structure calculations of five crystallography-imitated structures CsMI3 perovskites with M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba were performed. The formation energy different perovskite phases, their relative stability, structural electronic properties explored. sensitivity the to choice density functional was investigated, predictions compared experimental results. outcome this study is that Mg are unlikely form in cubic, tetragonal, or orthorhombic phases because they have positive...
We developed a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on systems and compute the band solid-state materials. Electron correlation can be captured by means local impurity model using various wave function methods, such as full configuration interaction, coupled cluster, multiconfigurational methods. The method able describe not only ground-state energy but also quasiparticle picture via real...
Abstract New Zr IV ‐ and Hf ‐based metal–organic framework photocatalysts, termed VNU‐1 VNU‐2 (where VNU=Vietnam National University), were synthesized their resulting structures fully characterized. By employing a highly π‐conjugated linker, namely 1,4‐bis(2‐[4‐carboxyphenyl]ethynyl)benzene, the optical absorption properties effectively red‐shifted into visible light region. This strategy, coupled with high water stability of materials, led to enhanced MOF‐driven photocatalytic degradation,...
Density matrix embedding theory (DMET) [ Phys. Rev. Lett. 2012, 109, 186404] has been demonstrated as an efficient wave-function-based method to treat extended systems. Despite its success in many quantum lattice models, the extension of DMET real chemical systems tested only on selected cases. Herein, we introduce use complete active space self-consistent field (CASSCF) a correlated impurity solver for DMET, leading called CAS-DMET. We test performance describing dissociation H-H single...
Numerous curve-fitting equations have been proposed for soil-water characteristic curves. While these of considerable value in geotechnical and geoenvironmental engineering, the are not able to adequately fit gravimetric curve data over entire range soil suction a that changes volume when is changed. Two new presented this paper. One equation has parameters bear meaningful relationship conventional physical properties (e.g., air-entry residual suction), but somewhat complex. The particularly...
Four crystalline, porous metal-organic frameworks (MOFs), based on a new hexatopic linker, 1',2',3',4',5',6'-hexakis(4-carboxyphenyl)benzene (H6CPB), were synthesized and fully characterized. Interestingly, two members of this series exhibited topologies, namely, htp hhp, which previously unseen in MOF chemistry. Gas adsorption measurements revealed that all high CO2 selectivity over N2 CH4. Accordingly, breakthrough performed representative example, the effective separation from binary...
Two indium-based double perovskites, Cs<sub>2</sub>InCuCl<sub>6</sub> and (CH<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>InCuCl<sub>6</sub>, were proposed as promising materials for photovoltaic optoelectronic applications with a suitable band gap exceptional optical electrical properties.
Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based provide an appealing balance in trade-off between cost accuracy─particularly when studying localized phenomena. Here, we use density matrix embedding theory (DMET) algorithm study excitations solid-state defects with a restricted open-shell Hartree-Fock (ROHF) bath multireference impurity solvers, specifically, complete active space self-consistent...
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress been made simulation of simple molecules, ab initio solid-state materials on computers is still its early stage, mostly owing to the fact that system size quickly becomes prohibitively large when approaching thermodynamic limit. In this work, we introduce an orbital-based multi-fragment approach top periodic...
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using direct-product wave functions as MSD-AFQMC, aiming to reduce overhead leveraging the compactness of form (DP-MSD). This efficiency arises when active space can be divided into noncoupling subspaces, a condition term "decomposable space". By employing...
A rigorous volume–mass constitutive model is proposed for the representation of drying–wetting under isotropic loading–unloading conditions unsaturated soils. The utilizes concepts arising from soil physics and geotechnical engineering research requires readily obtainable soils data properties. can be used to predict void ratio water content relationships (and therefore degree saturation) a wide range Various stress paths (i.e., drying–wetting) simulated, hysteresis associated with...
This paper presents a description of new volume-mass constitutive model for unsaturated soils. The requires relatively simple laboratory tests to obtain the calibration information. Volume and water content changes can be independently computed using model. is also capable taking into account: i) hysteretic nature soil-water characteristic curve; ii) both elastic plastic deformations in soil. predicted results several artificial soils (i.e., sand, silt clay) are consistent with observed...
Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based provide an appealing balance in trade-off between cost accuracy - particularly when studying localized phenomena. Here, we use density matrix embedding theory (DMET) algorithm study excitations solid-state defects with a restricted open-shell Hartree--Fock (ROHF) bath multireference impurity solvers, specifically, complete active space...
In this work, we first investigate the localized electronic states in band structures of three single-layer COFs based on typical building units chemistry. Our results confirm that polar nature strong bonds these is a hindrance to fully delocalized structure and disfavors band-like mechanism transport. We then show rational design can lead dispersive conducting COFs. demonstrate strategy by investigating charge carrier transport series Ni-phthalocyanine (NiPc) covalent organic frameworks...
Organic topological insulators have received tremendous attention lately due to their designability and highly chemical diversity. In this work, we propose an isoreticular series of single-layer π-conjugated covalent organic frameworks with the Cairo pentagonal tiling, termed mcm-ZnPc-1, mcm-ZnPc-2, mcm-ZnPc-3, mcm-ZnPc-3N, where mcm is crystal net's symbol ZnPc stands for zinc phthalocyanine. First-principles calculations using density functional theory show that mcm-ZnPc-1 mcm-ZnPc-2 are...