Publications

The electronic states of Ar+2, Kr+2, Xe+2. I. Potential curves with and without spin–orbit coupling

The low-lying states of Ar+2, Kr+2, and Xe+2 have been investigated using the POL CI method. Spin–orbit coupling has been included with a simple atoms-in-molecule approach. The ...

Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks:  Application to the AMBER99SB Force Field

Biological function of biomolecules is accompanied by a wide range of motional behavior. Accurate modeling of dynamics by molecular dynamics (MD) computer simulations is therefo...

Life-span developmental psychology : research and theory

bcl-2 inhibits apoptosis of neutrophils but not their engulfment by macrophages.

Neutrophils, the most common inflammatory leukocytes, have the most limited life span of all blood cells. After they undergo apoptosis, they are recognized and engulfed by macro...

Pore‐Filling of Spiro‐OMeTAD in Solid‐State Dye Sensitized Solar Cells: Quantification, Mechanism, and Consequences for Device Performance

Abstract In this paper, the pore filling of spiro‐OMeTAD (2,2′,7,7′‐tetrakis‐( N , N ‐di‐ p ‐methoxyphenylamine)9,9′‐spirobifluorene) in mesoporous TiO 2 films is quantified for...

Examination of avoidable and unavoidable turnover.

Self-consistent cluster calculations with correct embedding for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:math>, and some<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>sp</mml:mi></mml:math>impurities in copper

Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional ...

Time Course of the Development of Alzheimer-like Pathology in the Doubly Transgenic PS1+APP Mouse

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials (EP). The EP’s are based on numerica...

Direct Liquid Coating of Chalcopyrite Light‐Absorbing Layers for Photovoltaic Devices

Abstract Liquid deposition approaches for chalcopyrite films used in thin‐film photovoltaic devices are reviewed. Most of the targeted materials are based on Cu‐In or Cu‐In‐Ga s...

Examining Nanoenvironments in Solids on the Scale of a Single, Isolated Impurity Molecule

Optical spectroscopy of single impurity molecules in solids can be used as an exquisitely sensitive probe of the structure and dynamics of the specific local environment around ...

States of excellence.

Research from the individual-differences tradition pertinent to the optimal development of exceptional talent is reviewed, using the theory of work adjustment (TWA) to organize ...