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You searched on: Topic Area: Molecular Physics Sorted by: title

Displaying records 1 to 10 of 15 records.
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1. A New Torsion-Rotation Fitting Program for Molecules with a Six-Fold Barrier: Application to the Toluene Microwave Spectrum
Topic: Molecular Physics
Published: 10/29/2009
Authors: Vadim V Ilyushin, Zbigniew Kisiel, Lech Pszczolkowski, Heinrich Maeder, Jon Torger Hougen
Abstract: A new program is described for fitting rotation-torsion energy levels in the molecules like toluene, in which the frame (C6H5) has C2v symmetry and the methyl top has C3v symmetry, i.e., for molecules where the internal rotation barrier is expanded i ...

2. Analysis of Several High-Resolution Bands of Spiropentane, C5H8
Topic: Molecular Physics
Published: 6/15/2015
Authors: Alfons Weber, A. Maki, J. E Price, Jared Harzan, J. W. Nibler, T. Masiello, T Blake
Abstract: The high resolution absorption spectrum of spiropentane (C5H8) from 200 cm-1 to 4000 cm−1 has been measured and a detailed analysis is presented for eight bands in the region from 700 cm−1 to 2200 cm−1. Two fundamental perpendicula ...

3. GaN Nanowires Grown by Molecular Beam Epitaxy
Topic: Molecular Physics
Published: 8/1/2011
Authors: Kristine A Bertness, Norman A Sanford, Albert Davydov
Abstract: The unique properties of GaN nanowires grown by molecular beam epitaxy are reviewed. These properties include the absence of residual strain, exclusion of most extended defects, long photoluminescence lifetime, low surface recombination velocity,and ...

4. High accuracy CO2 line intensities determined from theory and experiment
Topic: Molecular Physics
Published: 6/15/2015
Authors: Joseph Terence Hodges, Oleg L Polyansky, Katarzyna Ewelina Bielska, Melanie Colette Christiane Ghysels, Lorenzo Lodi, N Zobov, Jonathan Tennyson
Abstract: The atmospheric concentration of carbon dioxide (CO2), with its consequences for the greenhouse effect and climate change, is being closely monitored by a variety of space-borne and ground-based remote sensing experiments. These experiments require ...

5. Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures
Topic: Molecular Physics
Published: 2/11/2016
Authors: Alexandros Chremos, Jack F Douglas
Abstract: We explore the condensation of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics ...

6. Impact of intrinsic backbone chain stiffness on the bottle-brush diblock copolymer morphology
Topic: Molecular Physics
Published: 8/5/2016
Authors: Panagiotis Theodorakis, Alexandros Chremos
Abstract: We investigate the role of the intrinsic backbone chain stiffness on the morphology behavior of bottle-brush diblock copolymers by using molecular dynamics simulations of a bead-spring coarse- grained model. We focus on bottle-brush having blocks ...

7. Influence of Higher Valence Ions on Flexible Polyelectrolytes Stiffness and Counter-ion Distribution
Topic: Molecular Physics
Published: 4/28/2016
Authors: Alexandros Chremos, Jack F Douglas
Abstract: We investigate the influence of counter-ion valency on the flexibility of highly charged flexible polymer chains by molecular dynamics simulations that include both salt and an explicit solvent. As observed experimentally, we find that divalent c ...

8. Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer
Topic: Molecular Physics
Published: 4/7/2011
Authors: Allan H Harvey, Richard J. Wheatley
Abstract: The first complete five-dimensional potential energy surface is calculated for the interaction of water and carbon dioxide, using second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with single, double and perturbative tr ...

9. Line shapes, positions and intensities of water transitions near 1.28 microns
Topic: Molecular Physics
Published: 11/7/2014
Authors: Vincent Thomas Sironneau, Joseph Terence Hodges
Abstract: We present measurements of approximately 70 isolated, self-broadened, water vapor lines which are assigned to the (1,0,1)(0,0,0), (0,0,2)(0,0,0), (1,2,0)(0,0,0), and (2,0,0)(0,0,0) vibrational bands and which occur in ...

10. Linkage Isomerization via Geminate Cage or Biomolecular Mechanisms: Time-Resolved Investigations of an Organometallic Photochrome
Topic: Molecular Physics
Published: 3/25/2015
Authors: Edwin J Heilweil, Kristy M Dewitt, Tung T To, Theodore Joseph Burkey
Abstract: A metal center reversibly migrates from a pyridinyl group to a nitrile group in the light driven linkage isomerization of dicarbonyl(3-cyanomethylpyridine-N3)(eta-5-methylcyclopentadienyl)-manganese (4) to dicarbonyl(3-cyanomethylpyridine-CN)(eta-5-m ...

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