Fabiola Quintero-Rivera, Caroline D. Robson, Rosemary E. Reiss, Deborah Levine, Carol B. Benson, John B. Mulliken, and Virginia E. Kimonis* Center for Human Genetic Research, Massachusetts General Hospital, Boston, Massachusetts Department of Radiology, Children’s Hospital, Boston, Massachusetts Maternal Fetal Medicine, Brigham and Women’s Hospital, Boston, Massachusetts Department of Radiology...

The present study deals with the investigation of change in hyperpolarizability Pentacene-2,5-dione (PD) on introduction gold (Au) and silver (Ag) nanoclusters using density functional theory (DFT). involvement induces intramolecular interactions, which is confirmed by electrostatic potential plot Mulliken charge distribution. process adsorption metal clusters surface PD investigated absorption...

The experimental and theoretical study on the structure and vibrations of Naphthalene-2lyoxy acetic acid (NLA) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-0 cm -1 and 3500-100 cm -1 . The molecular structure, vibrational wave numbers infrared intensities and Raman intensities were calculated using DFT (B3LYP) method with LANL2DZ and ...

Adsorption mineralization of gold is an important mechanism under epigenetic and low temperature conditions. In this paper, a plane-wave pseudopotential method based on density functional theory (DFT) used to explore the adsorption surface pyrite. Among three surfaces pyrite, energies (100), (111), (210) are 1.0508, 1.5337, 1.8255 J∙m2, respectively, (100) most stable in thermodynamic state. Th...

Calculations on NaCl microsolvated with up to 10 water molecules were performed by treating the NaCl with restricted Hartree−Fock (RHF) 6-31G(d) ab initio wave functions and the waters with the effective fragment potential (EFP) model. Increasing numbers of local minima are found with the addition of successive water molecules. As the number of waters is increased, the Boltzmann-averaged NaCl b...

Mulliken and Glowacki categorized vascular anomalies as either hemangiomas or malformations, with the former being the most common tumor of infancy. Despite distinct clinical, radiologic, and histologic findings, the two major types of vascular lesions are often confused. This complicates both patient care and interpretation of the medical literature. A thorough understanding of the presentatio...

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* This study was aided by a grant from the National Science Foundation. t Predoctoral Fellow of the National Cancer Institute, United States Public Health Service. t Predoctoral Fellow of the National Heart Institute, United States Public Health Service. § Summer Research Fellow of the United States Public Health Service, 1957; Summer Research Fellow of the National Science Foundation, 1958. 1 ...