| 첨부 '1' |
|---|
| author | Hugh I. Kim |
|---|---|
| journal | Analyst, 2017, DOI: 10.1039/C7AN01276D |
| Homepage | https://sites.google.com/site/hughkimgroup/ |
Ion mobility mass spectrometry (IM-MS) has become an important tool for the structural investigation of ions in the gas phase. Accurate theoretical evaluation of ion collision cross sections (CCSs) is essential for the effective application of IM-MS in structural studies. However, current theoretical tools have limitations in accurately describing a broad range of ions from small molecules to macromolecules. Significant difficulties in developing theoretical tools for CCS calculations are associated with obtaining high-quality experimental data and molecular models. In this study, we present a general CCS calculation method by employing two drift-tube IM-MS (DTIM-MS) instruments and thorough molecular modeling procedures. It is demonstrated that an appropriate description of the van der Waals (vdW) interactions is important for accurate CCS calculations in helium drift gas. By utilizing the vdW potentials from molecular mechanics force fields, it is shown that both the appropriate vdW potential-forms and its parameters are necessary for the highly reliable CCS predictions of small molecules. We further show that specific characteristics of the vdW interaction potential become less influential on the calculated CCS with increasing ion size, and that the calculated CCS values for the macromolecules converge to the values at the hard-sphere limit. Based on these results, a general CCS calculation method is presented that can be applied to ions of various sizes and compositions for the gas-phase structural studies.
Radially Phase Segregated PtCu@PtCuNi Dendrite@Frame Nanocata...
Total Syntheses of Arcyriaflavin A and Calothrixin B Using 2,...
-
Read More
Radially Phase Segregated PtCu@PtCuNi Dendrite@Frame Nanocatalyst for the Oxygen Reduction Reaction
Hyukbu Kwon(석사과정) / Jongsik Park(박사과정) Pt-based alloy nanoframes have shown a great potential as electrocatalysts toward oxygen reduction reaction (ORR) in fuel cells. However, the intrinsically infirm nanoframes could be severely d... -
Read More
Collision Cross Sections and Ion Structures: Development of a General Calculation Method via High-quality Ion Mobility Measurements and Theoretical Modeling
Ion mobility mass spectrometry (IM-MS) has become an important tool for the structural investigation of ions in the gas phase. Accurate theoretical evaluation of ion collision cross sections (CCSs) is essential for the effective application... -
Read More
Total Syntheses of Arcyriaflavin A and Calothrixin B Using 2,2′-Bisindole-3-acetic Acid Derivative as a Common Intermediate
Sungjong Lee(석사과정) / Kyung-Hee Kim(박사과정) A new protocol for the synthesis of 2,2′-bisindole-3-acetic acid derivatives from aldimines derived from 2-aminocinnamic acid derivatives and indole-2-carboxaldehyde was developed via a cyani... -
Read More
Synthesis, Characterization, and Efficient Catalytic Activities of a Nickel(II) Porphyrin: Remarkable Solvent and Substrate Effects on Participation of Multiple Active Oxidants
A new nickel(II) porphyrin complex, [NiII(porp)] (1), has been synthesized and characterized by 1H NMR, 13C NMR and mass spectrometry analysis. This NiII porphyrin complex 1 quantitatively catalyzed the epoxidation reaction of a wide range o... -
Read More
Molecular Insights into Human Serum Albumin as a Receptor of Amyloid-β in the Extracellular Region
Tae Su Choi(Post doc.) Regulation of amyloid-β (Aβ) aggregation by metal ions and proteins is essential for understanding the pathology of Alzheimer’s disease (AD). Human serum albumin (HSA), a regulator of metal and protein transportation,... -
Read More
Two Regioisomeric π-Conjugated Small Molecules: Synthesis, Photophysical, Packing and Optoelectronic Properties
Two Regioisomeric π-Conjugated Small Molecules: Synthesis, Photophysical, Packing and Optoelectronic Properties Dae Hee Lee(박사과정) / Thanh Luan Nguyen(Post doc.) Two regioisomeric D1-A-D-A-D1 type π-conjugated molecules (1,4-bis{5-[4-(5-f... -
Read More
Major Electronic Transition Shift from Bandgap to Localized Surface Plasmon Resonance in CdxHg1-xSe Alloy Nanocrystals
Dongsun Choi(박사과정) / Bitna Yonn(석사과정) CdxHg1-xSe alloy nanocrystals are obtained from CdSe semiconductor nanocrystals via cation exchange. By varying the composition during the exchange process, the CdxHg1-xSe alloy nanocrystals off... -
Read More
Rational Design of In Vivo Tau Tangle-Selective Near Infrared Fluorophores: Expanding the BODIPY Universe
The elucidation of the cause of Alzheimer’s disease remains one of the greatest questions in neurodegenerative research. The lack of highly reliable low-cost sensors to study the structural changes in key proteins during the progres-sion of ... -
Read More
Achieving Highly Efficient Nonfullerene Organic Solar Cells with Improved Intermolecular Interaction and Open-Circuit Voltage
A new acceptor–donor–acceptor-structured nonfullerene acceptor ITCC (3,9-bis(4-(1,1-dicyanomethylene)-3-methylene-2-oxo-cyclopenta[b]thiophen)-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d′:2,3-d′]-s-indaceno[1,2-b:5,6-b′]-dithiophene) is... -
Read More
Ionic effect on the excited-state proton transfer reactions in aqueous solutions
Proton dissociation (PD) reactions of weak acids and proton transfer (PT) processes in aqueous solution are strongly influenced by ions. However, a detailed molecular picture that describes how ions affect the rates for PD and PT processes i... -
Read More
A conductive porous organic polymer with superprotonic conductivity of a Nafion-type electrolyte
As potential solid electrolytes in fuel cells, porous organic polymers show compelling proton conductivities (up to ∼10−2 S cm−1), but even higher performance is required for real applications. In this work, we prepared a biphenyl-based orga... -
Read More
Quantum optical measurements with undetected photons through vacuum field indistinguishability
Quantum spectroscopy and imaging with undetected idler photons have been demonstrated by measuring one-photon interference between the corresponding entangled signal fields from two spontaneous parametric down conversion (SPDC) crystals. In ... -
Read More
Nanoscale Control of Amyloid Self-Assembly Using Protein Phase Transfer by Host-Guest Chemistry
Amyloid fibrils have recently been highlighted for their diverse applications as functional nanomaterials in modern chemistry. However, tight control to obtain a targeted fibril length with low heterogeneity has not been achieved because of ... -
Read More
A Mitochondria-targeted Cryptocyanine-Based Photothermogenic Photosensitizer
Cryptocyanine-based probes exhibit highly efficient photothermal conversion and represent a new class of photothermal agents for use in photothermal therapy (PTT). With the thermal susceptibility of mitochondria in mind, we have prepared a m... -
Read More
Cell imaging: An intracellular dance visualized
The development of a microscopy technique that enables observation of the interactions between six types of organelle, in 3D and over time, holds promise for improving our understanding of intracellular processes. See Letter p.162 http://ww... -
Read More
High-efficiency photovoltaic cells with wide optical band gap polymers based on fluorinated phenylene-alkoxybenzothiadiazole
A series of semi-crystalline, wide band gap (WBG) photovoltaic polymers were synthesized with varying number and topology of fluorine substituents. To decrease intramolecular charge transfer and to modulate the resulting band gap of D–A type... -
Read More
Eco-Friendly Solvent-Processed Fullerene-Free Polymer Solar Cells with over 9.7% Efficiency and Long-Term Performance Stability
A wide-bandgap polymer, (poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(2,5-(methyl thiophene carboxylate))]) (3MT-Th), is synthesized to obtain a complementary broad range absorption when harmonized ... -
Read More
Iridium-Based Multimetallic Nanoframe@Nanoframe Structure: An Efficient and Robust Electrocatalyst toward Oxygen Evolution Reaction
Nanoframe electrocatalysts have attracted a great interest due to their inherently high active surface area per a given mass. Although recent progress has enabled the preparation of single nanoframe structures with a variety of morphologies,... -
Read More
Formation of Triboelectric Series via Atomic Level Surface Functionalization for Triboelectric Energy Harvesting
Triboelectric charging involves frictional contact of two different materials, and their contact electrification usually relies on polarity difference in the triboelectric series. This limits the choices of materials for triboelectric contac... -
Read More
Overcoming the Limits of Hypoxia in Photodynamic Therapy: A Carbonic Anhydrase IX-Targeted Approach
A major challenge in photodynamic cancer therapy (PDT) is avoiding PDT-induced hypoxia, which can lead to cancer recurrence and progression through activation of various angiogenic factors and significantly reduce treatment outcomes. Reporte...