Matthew D Kundrat

• PhD
• Environmental Chemist II at Pennsylvania Department of Environmental Protection

The molar rotation of a solution of a natural alpha amino acid is changed in the positive direction by addition of a strong acid. Three decades ago, an attempt to rationalize this old rule, named for Clough, Lutz, and Jirgensons (CLJ), was made by assigning circular dichroism octants for overlapping carbonyl n to pi* transitions. Modern quantum che...

Mobile applications of hydrogen power have long demanded new solid hydride materials with large hydrogen storage capacities. We report synthesis of a new quaternary hydride having the approximate composition Li(3)BN(2)H(8) with 11.9 wt % theoretical hydrogen capacity. It forms by reacting LiNH(2) and LiBH(4) powders in a 2:1 molar ratio either by b...

In the field of molecular electronics thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the structural and electronic properties of the thin films is required for a reliable operating mode of such devices. Here, noncontact atomic force and Kelvin probe force micros...

In the field of molecular electronics, thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the structural and electronic properties of the thin films is required for reliably operating devices. Here, noncontact atomic force and Kelvin probe force microscopies have be...

Molecular dynamics (MD) simulations and TDDFT linear response computations were employed to model the molar rotations of the zwitterionic forms of glycine, alanine, proline, and phenylalanine in aqueous solution. The MD simulations inherently take into account averaging the chiroptical response of different amino acid conformers and also allow the...

We investigate ways in which simple point charge (SPC) water models can be used in place of more expensive quantum mechanical water molecules to efficiently model the solvent effect on a solute molecule’s chiroptical responses. The effect that SPC waters have on the computed circular dichroism of a solvated glycine molecule are comparable to, albei...

A comparison of two theoretical methods based on time-dependent density functional theory for the calculation of the linear dispersive and absorptive properties of chiral molecules has been made. For this purpose, a recently proposed computational method for the calculation of circular dichroism (CD) spectra from the imaginary part of the optical r...

Time Dependent Density Functional Theory (TDDFT) along with the COnductor-like Screening MOdel (COSMO) has been applied to model the specific rotation at 589.3 nm and the optical rotatory dispersion (ORD) of the aromatic amino acids phenylalanine, tyrosine, histidine, and tryptophan. Solution structures at low, neutral, and high pH were determined....

We have investigated the crystal structure of deuterated lithium imide, Li 2 ND, by means of neutron and X-ray diffraction. An order–disorder transition occurs near 360 K. Below that temperature Li 2 ND can be described to the same level of accuracy as a disordered cubic (Fd ¯ 3m) structure with partially occupied Li 32e sites or as a fully occupie...

Time dependent density functional theory (TDDFT) and the conductor-like screening model (COSMO) of solvation were used to model the specific rotation and optical rotatory dispersion (ORD) of alanine, proline and serine solutions. Zwitterionic, cationic and anionic forms of amino acids were investigated and the results compared with experimental lit...

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We investigated lithium–nitrogen–hydrogen compounds as potential hydrogen storage materials and report consistent results for the amount of hydrogen gas sorbed, weight change, and phase content for our various samples. We observed a sluggish and incomplete reaction between hydrogen and lithium nitride of > 7 wt.% hydrogen uptake at 160 ° C with no...

Triple-junction amorphous silicon solar cells coated with indium-tin-oxide (ITO) can be used to produce hydrogen gas from water and sunlight. However, a major limitation in their use is the short lifetime due to corrosion of the ITO coating that forms the anode in photoelectrochemical devices. In this work, we compare corrosion rates for ITO film e...

We report a new quaternary hydride Li3BN2H8 synthesized from mixed LiNH2 and LiBH4 powders in a 2:1 molar ratio by ball milling. X-ray diffraction (XRD) results show that as milling time increases, the LiNH2 and LiBH4 diffraction peaks weaken and a new set of peaks emerges. At 40 min, the sample is substantially converted to the new phase, with onl...

We report thermogravimetric, volumetric, and calorimetric measurements of hydrogen desorption from the new quaternary hydride Li3BN2H8 (11.9 wt% theoretical hydrogen capacity). Li3BN2H8 releases >=10 wt% hydrogen at temperatures above ˜250^oC. Simultaneous mass spectrometry residual gas analysis shows that a small amount of ammonia (2-3 mole% of th...