A5046064814- Advanced Chemical Physics Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Rare-earth and actinide compounds
- Quantum, superfluid, helium dynamics
- Cold Atom Physics and Bose-Einstein Condensates
- Magnetic Properties of Alloys
- Quantum and electron transport phenomena
- Immune Cell Function and Interaction
- Magnetic and transport properties of perovskites and related materials
- Physics of Superconductivity and Magnetism
- nanoparticles nucleation surface interactions
- Immunotherapy and Immune Responses
- Spectroscopy and Quantum Chemical Studies
- Immune cells in cancer
- Coordination Chemistry and Organometallics
- Radioactive element chemistry and processing
- Theoretical and Computational Physics
- Cancer Immunotherapy and Biomarkers
- Organometallic Complex Synthesis and Catalysis
- Advanced NMR Techniques and Applications
- Synthesis and characterization of novel inorganic/organometallic compounds
- Catalytic Processes in Materials Science
- Advanced Materials Characterization Techniques
- Molecular Junctions and Nanostructures
National Institutes of Health
2022-2025
National Cancer Institute
2023-2025
Center for Cancer Research
2023-2025
California State University, East Bay
2014-2023
Albany Medical Center Hospital
2022
Purdue University West Lafayette
2022
University of California, Davis
2007-2018
Kansas State University
2018
Virginia–Maryland College of Veterinary Medicine
2018
University of California, Los Angeles
2014-2016
Spectroscopic experiments on molecules embedded in free clusters of liquid helium reveal a number unusual features deriving from the unique quantum behavior this nanoscale matrix environment. The apparent rotation small bosonic He4 is one experimentally most well documented these features. In Focus article, we set phenomenon context experimental and theoretical advances field over last ten years, describe microscopic insight which it has provided into nature dynamic consequences solvation...
Calculations of the electronic structure solids began decades ago, but only recently have solid-state quantum techniques become sufficiently reliable that their application is nearly as routine chemistry for molecules. We aim to introduce chemists pros and cons first-principles methods can provide atomic-scale insight into properties bulk materials, interfaces, nanostructures. The we review include ubiquitous density functional theory (DFT), which often sufficient, especially metals;...
Significance This study demonstrates that both primary human basal and luminal epithelial cells are of origin for prostate cancer through the use a organoid culture system. technology enables monitoring early stages tumorigenesis in vitro interrogation populations with synonymous oncogenic stimuli. The combination c-Myc overexpression activation PI3K/AKT pathway drives high-grade adenocarcinoma cell-derived tumors; however, same stress causes low-grade tumors. These findings indicate...
Background Hepatocellular carcinoma (HCC) is a leading cause of cancer-related mortality. The combination tremelimumab and durvalumab now standard treatment option for advanced HCC. Objective To study immune responses in HCC patients treated with durvalumab. Design We 28 durvalumab, locoregional therapies. performed high-dimensional multiomics analysis including whole exome sequencing, single-cell RNA seq, CO-Detection by indEXing, flow cytometry multiplex cytokine/chemokine patients’ blood...
Inbred mouse strains are critical tools for studying immune regulation of metabolic dysfunction-associated steatohepatitis (MASH) and hepatocellular carcinoma (HCC). Here, we profiled strain-associated hepatic differences, performed mice-human cross-species comparisons. Immune landscapes C57BL/6, BALB/c, FVB/N mice were compared under healthy, MASH, or HCC state using high-dimensional spectral flow cytometry (n = 4 per condition). MASH was induced by feeding methionine- choline-deficient...
We present new developments on a density-based embedding strategy for the electronic structure of localized feature in periodic, metallic systems [see T. Kluner et al., J. Chem. Phys. 116, 42 (2002), and references therein]. The total system is decomposed into an embedded cluster background, where background density regarded as fixed. Its effect modeled one-electron potential derived from functional theory. first discuss details evaluation various contributions to provide incorporate use...
Abstract Liver cancer ranks amongst the deadliest cancers. Nerves have emerged as an understudied regulator of tumor progression. The parasympathetic vagus nerve influences systemic immunity via acetylcholine (ACh). Whether cholinergic neuroimmune interactions influence hepatocellular carcinoma (HCC) remains uncertain. denervation hepatic vagotomy (HV) significantly reduced liver burden, while pharmacological enhancement tone promoted growth. Cholinergic disruption in Rag1KO mice revealed...
We investigated the atomic structure and infrared spectra of alumina(0001)/water interface, using first-principles molecular dynamics simulations based on density functional theory within generalized gradient approximation. The computed structural properties interface are in good agreement with results synchrotron X-ray experiments. Detailed analyses revealed two types water molecules at hydrophilic oxide/water interface: participating strong "ice-like" hydrogen bonding oxide surface...
Nanostructured optical components, such as nanolenses, direct light at subwavelength scales to enable, among others, high-resolution lithography, miniaturization of photonic circuits, and nanoscopic imaging biostructures. A major challenge in fabricating nanolenses is the appropriate positioning lens with respect sample while simultaneously ensuring it adopts optimal size shape for intended use. One application particular interest enhancement contrast signal-to-noise ratio nanoscale objects,...
We apply an embedded configuration interaction (ECI) theory to study the adsorption of CO on Cu(111), a well-known case where standard approximations exchange-correlation within density functional (DFT) fail qualitatively predict correct site preference and quantitatively overbind both hollow on-top sites. In ECI theory, chemisorption region is represented by cluster consisting few (4−10) nearby Cu atoms, with effect periodic metallic background accounted for effective one-electron embedding...
The complexes (C5 Me5 )2 Th(EHTipp)2 , (E=P or As; Tipp=2,4,6-triisopropylphenyl), provide a ligand framework that results in facile access to rare Th-E multiple bonds. reaction of with KN(SiMe3 proceeds cleanly the desired bridging phosphinidiide arsinidiide complex, [{(C5 Th(μ2 -ETipp)(μ2 -EHTipp)}K]2 under ambient conditions. In absence chelating agent, potassium cation one monomeric unit interacts aryl ring second monomer form bridged dimer. presence 2,2,2-cryptand, terminal...
While no alkylidene complexes of the f elements are known, use phosphorano-stabilized carbene to produce short actinide–carbon bonds has been previously demonstrated. Complexes form, (C5Me5)2An(X)(CHPPh3), with thorium(IV)– and uranium(IV)–carbon(carbene) have synthesized from reaction (C5Me5)2An(X)(CH3) (An = Th, U; X Cl, Br, or I) ylide, CH2═PPh3. The resulting uranium feature shortest uranium(IV)–carbon reported date. molecular electronic structure thorium is detailed using X-ray...
The cooperation between U( iii ) and Al( i centres leads to dihydrogen reduction.
The effects of including rotational degrees freedom on helium solvation densities in molecule-doped clusters are investigated for a variety molecules. Helium and cluster energetics calculated with diffusion Monte Carlo methods. rotationally induced changes the density distributions examined quantified theoretical estimator applicable to molecules arbitrary symmetry. This analysis leads discussion adiabatic following molecular rotation solvating environment. We make detailed comparative study...
We report an ab initio study of the Kondo states formed from a Co adatom on Cu(111) and Cu(100). The model consists CoCun cluster ( n = 5-19) embedded in (111) (100) Cu slabs. An embedding potential derived density functional theory treats interaction between periodic crystal surroundings cluster, while strong electron correlations within are explicitly accounted for via configuration (CI) methods. Analysis CI wave function provides insight into nature state, specifically influence host...
Recent measurements of the emission spectrum phthalocyanine solvated in superfluid helium nanodroplets exhibit a constant 10.3 cm(-1) splitting each line relative to absorption spectrum. This has been attributed two distinct environments near surface molecule. Rigid-body path-integral Monte Carlo provides means investigating origin on detailed microscopic level. Path-integral simulations 4He(N)-phthalocyanine at 0.625 K with N ranging from 24 150 show configurations. One configuration is...
The local electronic structure due to the adsorption of Co on Cu(111) is studied using an embedded cluster model, in which crystal background taken into account via effective density functional theory (DFT)-based potential. This approach goes beyond usual single-impurity Anderson where ground state consists a singly occupied impurity whose moment compensated by conduction electrons. Ab initio correlated wave function calculations for provide alternative picture this and indicate that...
We compute ground and excited state properties of small helium clusters ${}^{4}{\mathrm{He}}_{N}$ containing a single benzene impurity molecule. Ground-state structures energies are obtained for $N=1, 2, 3, 14$ from an importance-sampled, rigid-body diffusion Monte Carlo method. Excited due to vibrational motion near the molecule surface evaluated using projection operator, imaginary time spectral evolution find excitation up $\ensuremath{\sim}23\mathrm{K}$ above state. These states all...
When the size of ${\mathrm{CeAl}}_{2}$ and ${\mathrm{CePt}}_{2+x}$ particles is reduced to nanometer scale, antiferromagnetism suppressed Kondo behavior predominates, with temperature ${T}_{K}$ either decreasing (${\mathrm{CeAl}}_{2}$) or increasing (${\mathrm{CePt}}_{2+x}$) relative bulk. Local structure measurements show that these nanoparticles are significantly distorted. While such distortions should strongly affect magnetic electronic properties, we find they cannot explain observed...
We study the proton nuclear magnetic resonance of a model system consisting liquid water confined in carbon nanotubes (CNTs). Chemical shieldings are evaluated from linear response theory, where electronic structure is derived density functional theory with plane-wave basis sets and periodic boundary conditions. The sampled trajectories generated via first-principles molecular dynamics simulations at ambient conditions for (14,0) (19,0) CNTs diameters d = 11 14.9 Å, respectively. find that...