A5101638095- Crystallization and Solubility Studies
- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Molecular Junctions and Nanostructures
- Wine Industry and Tourism
- Covalent Organic Framework Applications
- Carbon Dioxide Capture Technologies
- Horticultural and Viticultural Research
- Customer Service Quality and Loyalty
- Graphene research and applications
- Crystallography and molecular interactions
- Consumer Behavior in Brand Consumption and Identification
- Acoustic Wave Phenomena Research
- Machine Learning in Materials Science
- Health disparities and outcomes
- Fermentation and Sensory Analysis
- Spectroscopy and Quantum Chemical Studies
- Culinary Culture and Tourism
- Quantum, superfluid, helium dynamics
- Advanced Thermoelectric Materials and Devices
- Aerodynamics and Acoustics in Jet Flows
- nanoparticles nucleation surface interactions
- Inorganic Fluorides and Related Compounds
- Nanocomposite Films for Food Packaging
Sonoma State University
2013-2024
Ulsan National Institute of Science and Technology
2022-2024
Yonsei University
2022-2024
Daegu University
2019-2024
University of California, Berkeley
2013-2023
Lawrence Berkeley National Laboratory
2013-2023
Archer (Norway)
2022-2023
Kavli Energy NanoScience Institute
2015-2019
University of California, Los Angeles
2019
Iowa State University
2016-2017
We propose a second version of the van der Waals density functional Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing more accurate semilocal exchange and use large-$N$ asymptote gradient correction in determining vdW kernel. The predicted binding energy, equilibrium separation, potential-energy curve shape are close to those quantum chemical calculations on 22 duplexes. anticipate enabling chemically sparse materials importance for condensed matter, surface, chemical, biological physics.
Analysis of the CO2 adsorption properties a well-known series metal–organic frameworks M2(dobdc) (dobdc4− = 2,5-dioxido-1,4-benzenedicarboxylate; M Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with situ structural studies to identify host–guest interactions that lead significant differences isosteric heats adsorption. Neutron X-ray powder diffraction single crystal experiments are used unveil site-specific binding within many these materials while systematically varying both...
Organometallic nanomaterials hold the promise for molecular hydrogen (H2) storage by providing nearly ideal binding strength to H2 room-temperature applications. Synthesizing such materials, however, faces severe setbacks due problem of metal clustering. Inspired a recent experimental breakthrough (J. Am. Chem. Soc. 2008, 130, 6992), which demonstrates enhanced in Ti-grafted mesoporous silica, we propose combining graphene oxide (GO) technique with Ti anchoring overcome current synthesis...
We present a comparison of exchange-only interaction energies obtained using several standard exchange functionals in the generalized gradient approximation to Hartree-Fock results for interacting molecules. observe that with an enhancement factor 2/5 power dependence on density large gradients offer consistently better agreement calculations than alternative functionals. revisit functional offering closest and recalculate it include its exact dependence.
Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series isostructural metal–organic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn. The consider include major flue-gas components, trace gases, hydrocarbons, i.e., H2, CO, CO2, H2O, H2S, N2, NH3, SO2, CH4, C2H2, C2H4, C2H6, C3H6, C3H8. In total, adsorption energetics 140 unique systems are presented discussed. Dispersion interactions...
Six metal-organic frameworks of the M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobdc(4-) 2,5-dioxido-1,4-benzenedicarboxylate) structure type are demonstrated to bind carbon monoxide reversibly and at high capacity. Infrared spectra indicate that, upon coordination CO divalent metal cations lining pores within these frameworks, C-O stretching frequency is blue-shifted, consistent with nonclassical metal-CO interactions. Structure determinations reveal M-CO distances ranging from 2.09(2) Å for M...
Purpose This research focuses on analyzing the impact of Green Intellectual Capital (GIC) Environmental Performance (EP) Spanish wineries, as well mediating effect Ambidexterity Innovation (GAI) main relationship posed (GIC–EP), and moderating Top Management Awareness (TMEA) GAI–EP link. In addition, age, size membership in a Protected Designation Origin (PDO) to increase accuracy cause–effect relationships examined. Design/methodology/approach The study proposes conceptual model based...
Springing the trap: Cyclodextrin-covered mesoporous silica nanoparticles with photocleavable linkers exhibit photoinduced release characteristics and a sol-gel transition that is induced by molecular recognition (see picture). Upon exposure to UV light, guest molecules were released from pore removal of CD "gatekeeper", which was linked on surface nanoparticle through o-nitrobenzyl ester moiety.
Gas separations with porous materials are economically important and provide a unique challenge to fundamental design, as adsorbent properties can be altered achieve selective gas adsorption. Metal-organic frameworks represent rapidly expanding new class of adsorbents large range possibilities for designing desired functionalities. Given the number possible framework structures, quantum mechanical computations useful guidance in prioritizing synthesis most given application. Here, we show...
Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study explain trends in the binding between CO2 open-metal coordination sites within series of two metal-organic frameworks (MOFs), BTT, MOF-74 for Ca, Mg, nine divalent transition-metal cations. We find that Ti V result largest energies show these cations both structure types are twice value expected based on pure electrostatics. associate this behavior with specific electronic configuration...
We determine the energy diagram of graphene oxides (GOs) as a function oxygen and hydrogen chemical potentials by systematic first-principles calculations. The reveals that thermodynamically stable GOs can exist only in stringent growth conditions form hydroxyl, epoxy, or mixed hydroxyl/epoxy phases. There is no phase with $s{p}^{2}$ carbon because substrate relaxation, which unique to two-dimensional system little coupling third direction such graphene. observed experimentally interpreted...
We present a systematic and efficient methodology to derive accurate (nonpolarizable) force fields from periodic density functional theory (DFT) calculations for use in classical molecular simulations. The requires reduced computation cost compared with other conventional ways. Moreover, the whole process is performed self-consistently fully system. derived by using this nicely predict CO2 H2O adsorption isotherms inside Mg-MOF-74, transferable Zn-MOF-74; replacing Mg-CO2 interactions...
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate robust functionals. A very recent within this method called vdW-DF-cx [K. Berland P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out its attempt to use an exchange energy derived from same...
We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M2(dobdc) (M-MOF-74; dobdc4– = 2,5-dioxidobenzenedicarboxylate; M Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional fail to accurately model gas adsorption due the strongly binding open-metal sites. The DFT-derived predict CO2, H2O, CH4 inside much more than other common fields. show...
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited-state properties relevant for optoelectronics applications. Predicting the structure and molecular presents challenge electronic theory, as standard approximations to density functional theory (DFT) do not capture long-range vdW dispersion interactions yield properties. In this work, we use combination DFT including forces, using both nonlocal correlation functionals pairwise correction...
In order to clarify factors determining the interface dipole, we have studied electronic structures of pentacene adsorbed on Cu(111), Ag(111), and Au(111) by using first-principles density functional theoretical calculations. structural optimization, a semiempirical van der Waals (vdW) approach [S. Grimme, J. Comput. Chem. 27, 1787 (2006)] is employed include long-range vdW interactions shown reproduce pentacene-metal distances quite accurately. The for Cu, Ag, Au are evaluated be 0.24,...
We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory van der Waals dispersion-corrected functionals, we determine values ab initio through an established linear response procedure M-MOF-74, a number different centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our differ from those used previous work, show that they result...
A deformable complementary energy harvester combining moisture-induced and triboelectric in a single cell is developed, offering mechanical resilience, high output, rapid capacitor charging, potential emergency guidance systems.
Nanometer-sized columns of condensed water molecules are formed by an atomic-resolution force microscope operated in ambient conditions. An unusual stepwise decrease the gradient associated with ultrathin bridge tip-substrate gap is observed during its stretch, exhibiting regularity step heights ($\ensuremath{\approx}0.5\text{ }\text{ }\mathrm{N}/\mathrm{m}$) and plateau lengths ($\ensuremath{\approx}1\text{ }\mathrm{nm}$). Such ``quantized'' elasticity indicative atomic-scale stick slip at...
Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate atomic potential (LAP) approach, named DFT+LAP, for including vdW framework of DFT. The LAPs H, C, N, O generated by fitting DFT+LAP energy curves small molecule dimers those obtained from coupled cluster calculations with...
Choosing the water bilayer/Rh(111) interface as an example, we study interaction of with a metal surface, by taking into account van der Waals (vdW) interactions using vdW density functional (vdW-DF). There are two types in bilayer on substrate, namely, chemisorbed and physisorbed ones. We show that for molecule, vdW-DF results agree well those obtained Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation. However, PBE severely underestimates energy. When correctly include...