Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions

Teplukhin, Alexander; Babikov, Dmitri

doi:10.1016/j.cplett.2014.09.015

Title: Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions

Full Record
Other Related Research

Authors:: Teplukhin, Alexander; Babikov, Dmitri

Publication Date:: Wed Oct 01 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1556303

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Name: Chemical Physics Letters Journal Volume: 614 Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Teplukhin, Alexander, and Babikov, Dmitri. Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions.  Netherlands: N. p., 2014. 
Web.  doi:10.1016/j.cplett.2014.09.015.

Copy to clipboard


                    Teplukhin, Alexander, & Babikov, Dmitri. Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions.  Netherlands.  https://doi.org/10.1016/j.cplett.2014.09.015

Copy to clipboard


                    Teplukhin, Alexander, and Babikov, Dmitri. Wed .  
"Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions".  Netherlands.  https://doi.org/10.1016/j.cplett.2014.09.015.

Copy to clipboard


                    
@article{osti_1556303,

  title        = {Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions},

  author       = {Teplukhin, Alexander and Babikov, Dmitri},

  abstractNote = {},

  doi          = {10.1016/j.cplett.2014.09.015},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 614,

  place        = {Netherlands},

  year         = {Wed Oct 01 00:00:00 EDT 2014},

  month        = {Wed Oct 01 00:00:00 EDT 2014}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.cplett.2014.09.015

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Quantum chemical molecular models for fluorinated polymers; Visualization of structures and vibrational motions

Journal Article Dixon, D A ; Farnham, W B ; Capobianco, P J - International Journal of Supercomputer Applications; (USA)

Ab initio molecular orbital theory has been used to calculate the electronic structure of model perfluoroalkanes, perfluoroethers, and a fluorinated macrocylce that binds fluoride ion. The molecular geometries were optimized. The perfluoroalkanes and the perfluoroethers do no have all trans configurations but rather show twisting of 10{degrees} to 20{degrees} about the C - C and C - O bonds. The molecular force fields were calculated on a supercomputer in the harmonic approximation. The low-frequency normal modes are displayed. These low-energy modes involve coupled torsions. The visualization shows the various couplings of the torsional degrees of freedom. Certain features including themore »« less
https://doi.org/10.1177/109434209000400212
Leveraging Interaction History for Intelligent Configuration of Multiple Coordinated Views in Visualization Tools

Conference Pachuilo, Andrew R ; Ragan, Eric ; Goodall, John R

Visualization tools can take advantage of multiple coordinated views to support analysis of large, multidimensional data sets. Effective design of such views and layouts can be challenging, but understanding users analysis strategies can inform design improvements. We outline an approach for intelligent design configuration of visualization tools with multiple coordinated views, and we discuss a proposed software framework to support the approach. The proposed software framework could capture and learn from user interaction data to automate new compositions of views and widgets. Such a framework could reduce the time needed for meta analysis of the visualization use and lead tomore » more effective visualization design.« less
3D Motions of Iron in Six-Coordinate {FeNO}⁷ Hemes by Nuclear Resonance Vibration Spectroscopy [3-D Motions of Iron in Six-coordinate {FeNO}⁷ Hemes by NRVS

Journal Article Peng, Qian ; Pavlik, Jeffrey W. ; Silvernail, Nathan J. ; ... - Chemistry - A European Journal

Abstract The vibrational spectrum of a six‐coordinate nitrosyl iron porphyrinate, monoclinic [Fe(T p FPP)(1‐MeIm)(NO)] (T p FPP=tetra‐ para ‐fluorophenylporphyrin; 1‐MeIm=1‐methylimidazole), has been studied by oriented single‐crystal nuclear resonance vibrational spectroscopy (NRVS). The crystal was oriented to give spectra perpendicular to the porphyrin plane and two in‐plane spectra perpendicular or parallel to the projection of the FeNO plane. These enable assignment of the FeNO bending and stretching modes. The measurements reveal that the two in‐plane spectra have substantial differences that result from the strongly bonded axial NO ligand. The direction of the in‐plane iron motion is found to be largely parallelmore »« less
Cited by 4
https://doi.org/10.1002/chem.201505155

Full Text Available
Recovery Act: Advanced Interaction, Computation, and Visualization Tools for Sustainable Building Design

Technical Report Greenberg, Donald P. ; Hencey, Brandon M.

Current building energy simulation technology requires excessive labor, time and expertise to create building energy models, excessive computational time for accurate simulations and difficulties with the interpretation of the results. These deficiencies can be ameliorated using modern graphical user interfaces and algorithms which take advantage of modern computer architectures and display capabilities. To prove this hypothesis, we developed an experimental test bed for building energy simulation. This novel test bed environment offers an easy-to-use interactive graphical interface, provides access to innovative simulation modules that run at accelerated computational speeds, and presents new graphics visualization methods to interpret simulation results. Ourmore »« less
https://doi.org/10.2172/1090620

Full Text Available
The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surface

Journal Article Golibrzuch, Kai ; Shirhatti, Pranav R. ; Kandratsenka, Alexander ; ... - Journal of Chemical Physics

We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrationalmore »« less
https://doi.org/10.1063/1.4861660

Similar Records