A5035728259- CRISPR and Genetic Engineering
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Advanced Chemical Physics Studies
- Second Language Acquisition and Learning
- HIV Research and Treatment
- Magnetism in coordination complexes
- Electron and X-Ray Spectroscopy Techniques
- Metal complexes synthesis and properties
- X-ray Spectroscopy and Fluorescence Analysis
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Text Readability and Simplification
- Cytomegalovirus and herpesvirus research
- Advanced biosensing and bioanalysis techniques
- Visual and Cognitive Learning Processes
- Reading and Literacy Development
- Innovation and Socioeconomic Development
- Catalytic Processes in Materials Science
- Education and Critical Thinking Development
- Organometallic Complex Synthesis and Catalysis
- Lexicography and Language Studies
- Catalysis and Oxidation Reactions
- Metal-Organic Frameworks: Synthesis and Applications
- Luminescence Properties of Advanced Materials
Kindai University
2017-2024
Cornell University
2021-2023
Weill Cornell Medicine
2023
Institute for Molecular Medicine
2017-2021
Drexel University
2017-2021
University of Vienna
2017-2019
Karlsruhe Institute of Technology
2012-2015
Karlsruhe University of Education
2015
University of Nottingham
2003
Queen Elizabeth’s Academy
1972-1973
An in-depth understanding of the active site requires advanced operando techniques and preparation defined catalysts. We elucidate here mechanism selective catalytic reduction NO by NH3 (NH3-SCR) over a Fe-ZSM-5 zeolite catalyst. 1.3 wt % with low nuclearity Fe sites was synthesized, tested in SCR reaction characterized UV-vis, X-ray absorption near edge structure (XANES), extended fine (EXAFS) spectroscopy. Next, this Fe-zeolite catalyst studied complementary high-energy-resolution...
Surface-hopping dynamics coupled to linear response TDDFT and explicit nonadiabatic spin–orbit couplings have been used model the ultrafast intersystem crossing (ISC) in [Ru(bpy)3]2+. Simulations using an ensemble of trajectories starting from singlet metal-to-ligand charge transfer (1MLCT) band show that manifold 3MLCT triplet states is first populated high-lying within 26 ± 3 fs. ISC competes with intricate internal conversion relaxation process lowest state. Normal-mode analysis principal...
The structure of copper sites in Cu-SSZ-13 during NH<sub>3</sub>-SCR was unravelled by a combination novel operando X-ray spectroscopic techniques.
The synthesis of a range new compartmental macrocyclic complexes based on 2,6-diformyl and -diketo phenol groups is described. metal-free ligands have been prepared structurally characterised for the first time, this has led to novel cubane platinum-group metal complexes. related dithiophenolato-bridged NiII, CuII ZnII achieved relevance these species metalloproteins discussed.
For electronic excitations in the ultraviolet and visible range of electromagnetic spectrum, intensities are usually calculated within dipole approximation, which assumes that oscillating electric field is constant over whole molecule. short wavelengths used X-ray spectroscopy, this approximation breaks down it becomes necessary to include higher-order contributions. In quantum-chemical approaches these so-called quadrupole have so far been by including contributions depending on square...
Abstract The energy loss of electrons (incident 60 kev) in thin evaporated films the metals V, Cr, Fe, Co, Ni and Cu first transition series has been determined transmission for spectral region 3-80 ev. complexity spectrum increases along as 3d shell is completed. In V Cr main peak (22-25 ev) attributed to a collective excitation (4s + electrons); positions similar peaks spectra (18-21 are affected by one-electron excitations above or below plasmon eigenvalue. at about 10 ev observed all...
X-ray spectroscopy at the metal K-edge is an important tool for understanding catalytic processes and provides insight into geometric electronic structures of transition complexes. In particular, emission-based methods such as high-energy resolution fluorescence detection (HERFD), absorption near-edge (XANES) valence-to-core emission (V2C-XES) hold promise providing increased chemical sensitivity compared to conventional spectroscopy. Here, we explore ability HERFD-XANES V2C-XES distinguish...
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states three Ru(II) complexes. While most studies performance compare vertical excitation energies, in this work we focus energy gaps between states, same and multiplicity. Excited state important for example determine radiationless transition probabilities. Besides a functional should deliver correct character ordering. Therefore, wavefunction overlaps introduced...
We apply high-energy-resolution fluorescence-detected (HERFD) X-ray absorption near-edge spectroscopy (XANES) to study iron carbonyl complexes. Mono-, bi-, and tri-nuclear complexes pure as well containing hydrocarbon ligands are considered. The HERFD-XANES spectra reveal multiple pre-edge peaks with individual signatures for each complex, which could not be detected previously conventional XANES spectroscopy. These assigned analysed the help of TD-DFT calculations. demonstrate that can used...
The ability of different electronic structure methods to correctly describe intersystem crossing dynamics is evaluated, using thioformaldehyde as a test case. Mischievously, all considered—ranging from the multireference MRCISD, MS-CASPT2, or SA-CASSCF, single-reference ADC(2), CC2, and TDDFT in flavors—provide same state ordering energies low-lying singlet triplet excited states within an acceptable error 0.2–0.3 eV. However, outcome nonadiabatic simulations after excitation lowest S1...
Bridging the gap: High energy resolution fluorescence detected X-ray absorption near edge structure (HERFD-XANES) in combination with TD-DFT calculations makes it possible to probe electronic of substituted ferrocene compounds and make influence substituents visible. This opens door situ HERFD-XANES studies catalytic mechanisms transition-metal chemistry (see figure). Detailed facts importance specialist readers are published as "Supporting Information". Such documents peer-reviewed, but not...
The tetranuclear cluster [{Ni2(L1)(MeCO2)}2]2+(L1= the dianion of condensation product 1,3-diaminopropane and 2,6-diformyl-4-methylphenol) shows a distorted Ni4O4cubane structure consisting octahedral nickel(II) centre; dithiolate analogue [Ni2(L2)](PF6)2·2dmf (L2= 1,3- diaminopropane 2,6-diformyl-4-methylbenzenethiol;dmf = dimethylformamide)shows square-planar coordination at nickel(II).
Abstract The CRISPR/Cas9 system has been proposed as a cure strategy for HIV. However, few published guide RNAs (gRNAs) are predicted to cleave the majority of HIV-1 viral quasispecies (vQS) observed within and among patients. We report design novel pipeline identify gRNAs that target HIV across large number infected individuals. Next generation sequencing (NGS) LTRs from 269 HIV-1-infected samples in Drexel CARES Cohort was used select with broad-spectrum activity. In silico ,...
The structures of four neutral binuclear ZnII complexes the Schiff-base macrocycles formed by [2+2] template condensation 2,6-diformyl-4-methylphenol with 1,2-diaminoethane: [H2L1], 1,3-diaminopropane: [H2L2], 1,4-diaminobutane: [H2L3] and 2,6-diacetyl-4-methylphenol [H2L4] have been determined. [Zn2(L1)(OAc)2]·2CHCl3, [Zn2(L2)(OAc)2]·2CHCl3 [Zn2(L4)Cl2] each contain two five coordinate centres metal ion bound to N2O2 donor set macrocyclic ligand an anion molecule. Two different coordination...
Viral latency of human immunodeficiency virus type 1 (HIV-1) has become a major hurdle to cure in the highly effective antiretroviral therapy (ART) era. The clustered regularly interspaced short palindromic repeats (CRISPR)-Cas9 system successfully been demonstrated excise or inactivate integrated HIV-1 provirus from infected cells by targeting long terminal repeat (LTR) region. However, guide RNAs (gRNAs) have classically avoided transcription factor binding sites (TFBSs) that are readily...
Multi-frequency EPR spectroscopy on 61Ni-labelled samples of [Ni2(L)]3+ confirms extensive charge-delocalisation between the Ni(III) centre and thiolate donors in Ni(II)Ni(III) complex.
Research suggests that second language (L2) readers often lack strategic competence in dealing with unknown lexica. This mixed methods study of Japanese English used eye tracking and other to empirically examine the use efficacy vocabulary coping strategies, including dictionary use, inferring meaning from context, ignoring words. The 16 novel words (pseudowords) text were linked an online dictionary. In order effect relevance context cues on half pseudowords sections relevant assigned...
Reaction of [LH4](PF6)2, formed by condensation 1,3-diaminopropane and 2,6-diformyl-4-methylphenol in the presence HBr followed addition NH4PF6, with platinum metal salts base affords [M2(L)]2+(M = Pd, Pt) [M2Cl4(L)](M Rh); structure [LH4](PF6)2·MeNO2 shows a folded conformation incorporating both inter- intra-molecular π–π interactions between phenyl rings; contrast, [Pd2(L)](BF4)2·2MeNO2 binucleating macrocycle to be planar intermolecular π-ring stacking.