A5064827818- Molecular Junctions and Nanostructures
- Surface Chemistry and Catalysis
- Advanced Chemical Physics Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Supramolecular Self-Assembly in Materials
- Crystallography and molecular interactions
- Molecular Sensors and Ion Detection
- Chemical Synthesis and Analysis
- Various Chemistry Research Topics
- Graphene research and applications
- Catalytic Processes in Materials Science
- Molecular spectroscopy and chirality
- Carbohydrate Chemistry and Synthesis
- Click Chemistry and Applications
- Surface and Thin Film Phenomena
- Constructed Wetlands for Wastewater Treatment
- Machine Learning in Materials Science
- nanoparticles nucleation surface interactions
- Advanced Physical and Chemical Molecular Interactions
- High-pressure geophysics and materials
- Supramolecular Chemistry and Complexes
- Solid-state spectroscopy and crystallography
- Analytical Chemistry and Chromatography
- Porphyrin and Phthalocyanine Chemistry
Hofstra University
2020-2025
University at Buffalo, State University of New York
2015-2019
Buffalo BioLabs
2017
Buffalo Society of Natural Sciences
2015
Carnegie Mellon University
1970-1971
A strategy to synthesize a 2D graphenic but ternary monolayer containing atoms of carbon, nitrogen, and boron, h-BCN, is presented. The synthesis utilizes bis-BN cyclohexane, B2N2C2H12, as precursor molecule relies on thermally induced dehydrogenation the molecules formation an epitaxial Ir(111) through covalent bond formation. lattice mismatch between film substrate causes strain-driven periodic buckling film. structure its corrugated morphology discussed based comprehensive data from...
Ab initio molecular orbital calculations of first row atom (C, N, O and F) NMR chemical shifts are presented for a variety polyatomic molecules. Both minimal extended basis sets used it is shown that at the level, Hartree–Fock atomic level give better description magnetic shielding than do Slater-type (exponential) orbitals. The set also gives good shielding, features associated with anisotropic environment being some-what more adequately treated this level. Calculated nuclei which have...
Abstract The Fe(II) spin crossover complex [Fe{H 2 B(pz) } (bipy)] (pz = pyrazol‐1‐yl, bipy 2,2′‐bipyridine) can be locked in a largely low‐spin‐state configuration over temperature range that includes temperatures well above the thermal of 160 K. This locking state is achieved for nanometer thin films this two distinct ways: through substrate interactions with dielectric substrates such as SiO and Al O 3 , or powder samples by mixing strongly dipolar zwitterionic p ‐benzoquinonemonoimine C...
Supramolecular chemistry in aqueous media is an area with great fundamental and practical significance. To examine the role of multiple noncovalent interactions controlled assembling binding behavior water, self-association five water-soluble hexakis(m-phenylene ethynylene) (m-PE) macrocycles, along molecular recognition resultant assemblies, investigated UV–vis, fluorescence, CD, NMR spectroscopy, mass spectrometry, computational studies. In contrast to their different extents...
Least-squares representations of Slater-type atomic orbitals by a sum Gaussian-type are used in self-consistent molecular-orbital calculations first- and second-order properties. Quadrupole moments electric field gradients considered as examples first-order Diamagnetic susceptibilities, magnetic shielding constants, electrical polarizabilities, nuclear spin coupling constants calculated using finite perturbation theory. It is shown that, except for the results converge rapidly (with...
The Cover Feature shows the organic radical molecule α,γ-bisdiphenylene-β-phenylallyl (BDPA), which exhibits long-term stability due in part to its large number of resonance forms. singly occupied molecular orbital (SOMO, top middle) extends only partly into lone phenyl ring. A frontier density (RFD, right) map highlights regions with greatest red. bottom portion depicts BDPA adsorbed on Cu(100), where it can be deposited at room temperature as single molecules. More information found...
The high relevance of electron solvation in several branches physics, chemistry, and environmental science arises from its efficient transfer mechanism. effect solvated electrons on solvent structure has been considered local transient due to a lack real-space studies. An experiment was designed study the impact ammonia while adsorbed Cu(110) using low-temperature scanning tunneling microscopy with an adjoined femtosecond laser. enhanced molecular kinetics induced by are explained density...
Zirconium alloys such as zircaloy-4 are used tritium (T) getter materials in tritium-producing burnable absorber rods (TPBARs) due to their ability capture T, thereby forming metal hydrides. Developing an understanding of T adsorption onto zircaloy prior diffusion into the subsurface is relevant for rational and TPBAR design, improve material properties nuclear applications. Herein, density functional theory calculations revealed preferred binding sites on Zr(001) Zr(100). The energy...
Atomically precise chevron graphene nanoribbons can be epitaxially grown on Cu(111) substrates along the 〈112〉 crystallographic directions.
The role of dipole-dipole interactions in the self-assembly dipolar organic molecules on surfaces is investigated. As a model system, strongly molecules, p-benzoquinonemonoimine zwitterions (ZI) type C6H2(⋯ NHR)2(⋯ O)2 crystalline coinage metal were investigated with scanning tunneling microscopy and first principles calculations. Depending substrate, assemble into small clusters, nano gratings, stripes, as well two-dimensional islands. alignment molecular dipoles those assemblies only...
Abstract At 80 GPa, phases with the PH 2 stoichiometry, which are composed of simple cubic like phosphorus layers capped hydrogen atoms and H molecules, predicted to be important species contributing recently observed superconductivity in compressed phosphine. The electron–phonon coupling these results from motions bound them. role mobile is decrease Coulomb repulsion between negatively charged capping layers. An insulating 5 phase, structure bonding reminiscent diborane, also metastable at...
In this article, we describe a fully computational laboratory exercise that results in an increase of students' understanding what quantum chemical geometry optimization calculations are doing to find minimum energy structures. This was conducted several times over multiple years at small private undergraduate institution, St. Bonaventure University. Through experiment, physical chemistry students exposed problems for which computations provide necessary supplement intuition, thus cementing...
The nature of anionic alkali metals in solution is traditionally thought to be "gaslike" and unperturbed. In contrast this noninteracting picture, we present experimental computational data herein that support ion pairing alkalide solutions. Concentration dependent ionic conductivity, dielectric spectroscopy, neutron scattering results are consistent with the presence superalkali–alkalide pairs solution, whose stability properties have been further investigated by DFT calculations. Our...
Dispersion corrected Density Functional Theory calculations were employed to study the adsorption of benzenes derivatized with functional groups encompassing a large region activated/deactivated spectrum Ag(111) surface. Benzenes substituted weak activating or deactivating groups, such as methyl and fluoro, do not have strong preference for adsorbing particular site on substrate, corrugations in potential energy surface being similar those benzene. Strong (N(CH3)2) (NO2) other hand, possess...
We report a combined experimental and theoretical study of the adsorption assembly nitrogen–boron-containing heterocycle, 1,2-dihydro-1,2-azaborine, on Au(111) Cu(111). Despite inherent molecular dipole moment, self-assembly behavior is found to be highly surface dependent, with isolated molecules prevalent Cu(111) discrete ("magic") clusters Au(111). The ability form particular size can understood in terms balance between attractive intermolecular interactions, including directional...
Multilevel protein structures typically involve polypeptides of sufficient lengths. Here we report the folding and assembly seven short tetrapeptides sharing same types α-, β-, aromatic γ-amino acid residues. These are two sets hybrid peptides, with three members in one set four other, having complementary hydrogen-bonding sequences that were hypothesized to pair into linear H-bonded duplexes. However, instead undergoing anticipated pairing, initially examined oligomers, 1 2a or 2b,...
Cooperativity plays a critical role in self-assembly and molecular recognition. A rigid aromatic oligoamide macrocycle with cyclodirectional backbone binds DABCO-based cationic guests 2 : 1 ratio high affinities (Ktotal ≈1013 M-2 ) the highly polar DMF. The host-guest binding also exhibits exceptionally strong positive cooperativity quantified by interaction factors α that are among largest for synthetic systems. unusually cooperativity, revealed isothermal titration calorimetry (ITC) fully...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTConformational Analysis. IX. Conformational and Substituent Dependence of the Hydroxyl Proton Magnetic Resonance ArylcarbinolsRobert J. Ouellette, Douglas L. Marks, Daniel. MillerCite this: Am. Chem. Soc. 1967, 89, 4, 913–917Publication Date (Print):February 1, 1967Publication History Published online1 May 2002Published inissue 1 February 1967https://pubs.acs.org/doi/10.1021/ja00980a031https://doi.org/10.1021/ja00980a031research-articleACS...
Abstract At 80 GPa, phases with the PH 2 stoichiometry, which are composed of simple cubic like phosphorus layers capped hydrogen atoms and H molecules, predicted to be important species contributing recently observed superconductivity in compressed phosphine. The electron–phonon coupling these results from motions bound them. role mobile is decrease Coulomb repulsion between negatively charged capping layers. An insulating 5 phase, structure bonding reminiscent diborane, also metastable at...
Systematic density functional theory calculations that treat the strong on-site 3d electron–electron interactions on iron via a Hubbard Ueff = 3.0 eV and van der Waals (vdW) between substrate adsorbate within vdW-DF framework are employed to study adsorption of porphyrin (FeP) molecule Pt(111) surface. The more accurate vdW-DF-optPBE vdW-DF-optB88 functionals found same binding site be most stable yielded energies were ∼20% each other, whereas computed with vdW-DF-revPBE substantially...
A computational laboratory experiment investigating molecular models for hexagonal boron–carbon–nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface editing WebMO quantum workflow. Density functional theory calculations were carried out to compare electronic structures, relative energies, other properties of mono-, di-, tetrameric h-BCN models. Experimental precursor molecules analogous single-layer...
New aromatic oligoamide macrocycles with C3-symmetry bind a bipyridinium guest (G) to form compact pseudo[3]rotaxanes involving interesting enthalpic and entropic contributions. The observed high stabilities strong positive binding cooperativity are found in few other host-guest systems.