A5088736078- Peptidase Inhibition and Analysis
- Signaling Pathways in Disease
- Advanced Chemical Physics Studies
- Superconducting and THz Device Technology
- Histone Deacetylase Inhibitors Research
- Radio Astronomy Observations and Technology
- Adenosine and Purinergic Signaling
- Spectroscopy and Quantum Chemical Studies
- Virtual Reality Applications and Impacts
- Social Robot Interaction and HRI
- Galectins and Cancer Biology
- Astrophysical Phenomena and Observations
- Astrophysics and Cosmic Phenomena
- Lanthanide and Transition Metal Complexes
- Astronomical Observations and Instrumentation
- Microgrid Control and Optimization
- Evacuation and Crowd Dynamics
- Gamma-ray bursts and supernovae
- Particle Accelerators and Free-Electron Lasers
- Quantum, superfluid, helium dynamics
- Physics of Superconductivity and Magnetism
- Spatial Cognition and Navigation
- Cancer Mechanisms and Therapy
- Radioactive element chemistry and processing
- Astronomy and Astrophysical Research
Q Chem (United States)
2021-2025
East Asian Observatory
2018-2024
Institute of Astronomy and Astrophysics, Academia Sinica
2018-2024
National Yang Ming Chiao Tung University
2011-2023
Chongqing University
2023
Yantai University
2020-2022
The Ohio State University
2016-2021
National Chi Nan University
2016
Nan Kai University of Technology
2016
Chang Gung University
2013
To complement our study of the role finite precision in electronic structure calculations based on a truncated many-body expansion (MBE, or “n-body expansion”), we examine accuracy such methods present work. Accuracy may be defined either with respect to supersystem calculation computed at same level theory as n-body calculations, alternatively high-quality benchmarks. Both metrics are considered here. In applications sequence water clusters, (H2O)N=6−55 described B3LYP/cc-pVDZ level, obtain...
Symmetry-adapted perturbation theory (SAPT) provides a chemically meaningful energy decomposition scheme for nonbonded interactions that is useful interpretive purposes. Although formally dimer theory, we have previously introduced an "extended" version (XSAPT) incorporates many-body polarization via self-consistent charge embedding. Here, extend the XSAPT methodology to include nonadditive dispersion, using modified form of dispersion (MBD) method Tkatchenko and co-workers. Dispersion...
We introduce an implementation of the truncated many-body expansion, MBE(n), in which n-body corrections are screened using effective fragment potential force field, and only those that exceed a specified energy threshold computed at quantum-mechanical level theory. This energy-screened MBE(n) approach is tested n = 3 for sequence water clusters, (H2O)N=6-34. A 0.25 kJ/mol eliminates more than 80% subsystem electronic structure calculations even efficacious respect distance-based screening....
Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao ibid. 144, 164105 (2016)] have attempted to shed light on precision accuracy issues affecting the many-body expansion (MBE), which only manifest larger systems thus received scant attention literature. Many-body counterpoise (CP) corrections are shown accelerate convergence of MBE, otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem...
Extended symmetry-adapted perturbation theory (XSAPT) uses a self-consistent charge embedding to capture many-body polarization, in conjunction with pairwise-additive SAPT calculation of intermolecular interaction energies. The original implementation XSAPT is based on charges that are fit reproduce molecular electrostatic potentials, but this becomes computational bottleneck large systems. Charge modified Hirshfeld atomic reported here, which dramatically reduces the cost without...
This chapter provides an overview of some hybrid forms symmetry-adapted perturbation theory (SAPT), developed over the past decade and known collectively as "extended" (X)SAPT. Two primary innovations are a self-consistent charge embedding scheme to capture many-body polarization (the "XPol" procedure) use low-cost dispersion models replacements for SAPT's perturbative description dispersion. The latter modification reduces formal complexity O(N^3) with system size. In conjunction model...
A 3D representative volume element (RVE) model was developed to analyze the effective thermal expansion coefficient (CTE) of carbon nanotube reinforced aluminum (CNT/Al) composites. The influences geometric configuration, orientation and fraction CNTs on CTE CNT/Al composites were investigated. results show that significantly stress strain distributions around CNTs, when are parallel load direction, constraint effect matrix is largest. Furthermore, configuration also plays an important role...
In this contribution we examined the effects on users during interaction with a virtual human crowd in an immersive reality environment. We developed agent-based model rich properties including eye gaze, facial expression, body motion, and verbal non-verbal behaviors. The scenario was market which needed to gather specific items. betweensubjects design, interacted that showed opposite valenced emotional expressions. There are four conditions between-subjects design. These includes different...
The many-body expansion (MBE) and its extension to overlapping fragments, the generalized (G)MBE, constitute theoretical basis for most fragment-based approaches large-scale quantum chemistry. We reformulate GMBE use with embedding charges determined self-consistently from fragment wave functions, in a manner that preserves variational nature of underlying self-consistent field method. As result, analytic gradient retains simple "sum gradients" form is often assumed practice, sometimes...
Alkaline-activated persulfate accelerates the degradation of 1,2-dichloroethane (1,2-DCA) while rate methyl<italic>tert</italic>-butyl ether (MTBE) in alkaline-activated system is decreased.
In this contribution we examined the effects on users during interaction with a virtual human crowd in an immersive reality environment. We developed agent-based model rich properties including eye gaze, facial expression, body motion, and verbal non-verbal behaviors. The scenario was market which needed to gather specific items. betweensubjects design, interacted that showed opposite valenced emotional expressions. There are four conditions between-subjects design. These includes different...
Analytic Hessians are often viewed as essential for the calculation of accurate harmonic frequencies, but implementation analytic second derivatives is nontrivial and solution requisite coupled‐perturbed equations engenders a sizable memory footprint large systems, given that these not required energy gradient calculations in density functional theory. Here, we benchmark alternative approach to frequencies based on finite differences first derivatives, procedure amenable large‐scale...
The reaming process of a 6061 aluminum alloy plate after cold expansion with split sleeve was simulated by the finite element (FE) method based on Abaqus/CAE, and relationship between depths distribution residual stress fields obtained analysis. fatigue lives plates under different were calculated using analysis software FE-SAFE verified tests. results showed that increased compressive at hole edge entrance surface. In addition, life specimens increasing depth, best gain specimen when depth 0.5 mm.
Lipid is an important energy source and essential component for plasma organelle membranes in all kinds of cells. Coherent anti-Stokes Raman scattering (CARS) microscopy a label-free nonlinear optical technique that can be used to monitor the lipid distribution live organisms. Here, we utilize CARS investigate pattern droplets two Caenorhabditis elegans mutants (fat-2 fat-3). The images showed striking decrease size, number, content fat-2 mutant but slight difference fat-3 as compared with...
A three-cartridge cryogenic receiver system is constructed for the Greenland Telescope Project. The equipped with a set of sub-millimeter receivers operating at 86, 230, and 345 GHz, as well complete instruments calibration, control monitoring. It single pixel instrument built VLBI observations. With system, GLT has completed commissioning its 12-m antenna participated in global very-long-baseline interferometry (VLBI) observations Thule Air Base (TAB). This paper describes specification,...
The trivalent lanthanide complex formation constants (log Kf) of the macrocyclic ligand H2ODO2A (4,10-dicarboxymethyl-1-oxa-4,7,10-triazacyclododecane) have been determined by pH titration techniques to be in range 10.84–12.62 which increase with increasing atomic number, and are smaller than those corresponding H2DO2A (1,7-dicarboxylmethyl-1,4,7,10-tetraazacyclododecane) complexes. equilibrium dinuclear hydrolysis species, e.g. Ln2(ODO2A)2(μ-OH)+ Ln2(ODO2A)2(μ-OH)2, dominates over...
We examined the effects on users during collaboration with two types of virtual human (VH) agents in object transportation an immersive environment or reality (VR). The humans we are leader and follower agents. goal is to interact using natural language carry objects from initial locations destinations. In each trial, agent follows a user's instructions perform actions manipulate object. determines appropriate that user should perform. developed system which enabled intuitive manner....
Abstract In 2018, the Greenland Telescope (GLT) started scientific observation in Greenland. Since then, we have completed several significant improvements and added new capabilities to telescope system. This paper presents a full review of GLT system, summary our activities since lessons learned from operations Arctic regions, prospect telescope.
Abstract RhoGDIβ, a Rho GDP dissociation inhibitor, induced hypertrophic growth and cell migration in cultured cardiomyoblast line, H9c2. We demonstrated that RhoGDIβ plays previously undefined role regulating Rac1 expression through transcription to induce these functions are blocked by the of dominant-negative form Rac1. also knockdown RNA interference RhoGDIβ-induced migration. co-expression ZAK cells resulted an inhibition activity ANF expression. Knockdown ZAK-RhoGDIβ-expressing...
The objective of this paper is to propose a bidirectional grid-tied inverter (BGI) with predictive current control (PCC). proposed BGI can be operated either in the grid connection mode (GCM) or power factor correction (PFCM) which are necessary features for renewable energy supplied DC system. For PCC, duty ratio switch determined by output and previous switching cycle. PCC will regulate amplitude direction as well bus voltage. In paper, mathematical expressions both GCM PFCM derived step...
The objective of this paper is to propose a current-mode asynchronous sigma-delta modulation (CASDM) control strategy for grid-tied inverters. proposed CASDM has the merits circuit simplicity and low harmonic components which especially good inverter applications. major contribution includes that developing scheme thoroughly applying it successfully. It also true developed can be used other power electronics applications such as current-controlled motor driver, active line conditioner, so...
The Greenland Telescope Project (GLT) has successfully commissioned its 12-m sub-millimeter. In January 2018, the fringes were detected between GLT and Atacama Large Millimeter Array (ALMA) during a very-long-baseline interferometry (VLBI) exercise. April telescope participated in global VLBI science observations at Thule Air Base (TAB). been completely rebuilt, with many new components, from ALMA NA (North America) Prototype antenna equipped set of sub-millimeter receivers operating 86,...