A high level theoretical investigation of the cyclic hydrogen fluoride trimer

1997 ◽  
Vol 106 (23) ◽  
pp. 9627-9633 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer III
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Fluoride ◽  
High Level

Excited doublet and quartet states of SiP: a high level theoretical investigation

2003 ◽  
Vol 295 (3) ◽  
pp. 195-203 ◽  
Author(s):  
Levi G dos Santos ◽  
Fernando R Ornellas
Keyword(s):  
Theoretical Investigation ◽  
High Level

Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation

1995 ◽  
Vol 247 (1-2) ◽  
pp. 95-100 ◽  
Author(s):  
A.K. Chandra ◽  
Sourav Pal ◽  
Ajay C. Limaye ◽  
Shridhar R. Gadre
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Fluoride

A high level theoretical investigation of the N2O4→2 NO2 dissociation reaction: Is there a transition state?

2003 ◽  
Vol 118 (9) ◽  
pp. 4060-4065 ◽  
Author(s):  
Fernando R. Ornellas ◽  
Stella M. Resende ◽  
Francisco B. C. Machado ◽  
Orlando Roberto-Neto
Keyword(s):  
Transition State ◽  
Theoretical Investigation ◽  
Dissociation Reaction ◽  
High Level

scholarly journals Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation

RSC Advances ◽  
2021 ◽  
Vol 11 (52) ◽  
pp. 32792-32798
Author(s):  
Yang He ◽  
Dong-Hui Xu ◽  
Yan-Jun Zhang ◽  
Chun Zhang ◽  
Jian-Min Guo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition ◽  
Microscopic Mechanism ◽  
High Level ◽  
Caspt2 Calculations

The microscopic mechanisms of light-induced tetrazole-quinone 1,3-dipolar cycloaddition are elucidated using high level MS-CASPT2 calculations.

scholarly journals High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride

2020 ◽  
Vol 21 ◽  
pp. 100095
Author(s):  
Giulia Bovolenta ◽  
Stefano Bovino ◽  
Esteban Vöhringer-Martinez ◽  
David A. Saez ◽  
Tommaso Grassi ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Distribution ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Interstellar Ices ◽  
High Level

Transcription factor/DNA interactions visualized by electron spectroscopic imaging

1992 ◽  
Vol 50 (1) ◽  
pp. 450-451
Author(s):  
David P. Bazett-Jones ◽  
Mark L. Brown
Keyword(s):  
Transcription Factor ◽  
Dna Sequences ◽  
Transcription Initiation ◽  
Molecular Mechanisms ◽  
Phosphorus Content ◽  
Spectroscopic Imaging ◽  
Electron Spectroscopic Imaging ◽  
Dna Backbone ◽  
Two Parameters ◽  
High Level

A multisubunit RNA polymerase enzyme is ultimately responsible for transcription initiation and elongation of RNA, but recognition of the proper start site by the enzyme is regulated by general, temporal and gene-specific trans-factors interacting at promoter and enhancer DNA sequences. To understand the molecular mechanisms which precisely regulate the transcription initiation event, it is crucial to elucidate the structure of the transcription factor/DNA complexes involved. Electron spectroscopic imaging (ESI) provides the opportunity to visualize individual DNA molecules. Enhancement of DNA contrast with ESI is accomplished by imaging with electrons that have interacted with inner shell electrons of phosphorus in the DNA backbone. Phosphorus detection at this intermediately high level of resolution (≈lnm) permits selective imaging of the DNA, to determine whether the protein factors compact, bend or wrap the DNA. Simultaneously, mass analysis and phosphorus content can be measured quantitatively, using adjacent DNA or tobacco mosaic virus (TMV) as mass and phosphorus standards. These two parameters provide stoichiometric information relating the ratios of protein:DNA content.

Advances in Stem Instrumentation for Biology

1990 ◽  
Vol 48 (1) ◽  
pp. 362-363
Author(s):  
J. S. Wall
Keyword(s):  
Scanning Transmission Electron Microscope ◽  
Carbon Films ◽  
Specimen Preparation ◽  
Material Deposition ◽  
Active User ◽  
Percent Improvement ◽  
Scanning Transmission ◽  
The Moment ◽  
Film Substrate ◽  
High Level

The forte of the Scanning transmission Electron Microscope (STEM) is high resolution imaging with high contrast on thin specimens, as demonstrated by visualization of single heavy atoms. of equal importance for biology is the efficient utilization of all available signals, permitting low dose imaging of unstained single molecules such as DNA.Our work at Brookhaven has concentrated on: 1) design and construction of instruments optimized for a narrow range of biological applications and 2) use of such instruments in a very active user/collaborator program. Therefore our program is highly interactive with a strong emphasis on producing results which are interpretable with a high level of confidence.The major challenge we face at the moment is specimen preparation. The resolution of the STEM is better than 2.5 A, but measurements of resolution vs. dose level off at a resolution of 20 A at a dose of 10 el/A2 on a well-behaved biological specimen such as TMV (tobacco mosaic virus). To track down this problem we are examining all aspects of specimen preparation: purification of biological material, deposition on the thin film substrate, washing, fast freezing and freeze drying. As we attempt to improve our equipment/technique, we use image analysis of TMV internal controls included in all STEM samples as a monitor sensitive enough to detect even a few percent improvement. For delicate specimens, carbon films can be very harsh-leading to disruption of the sample. Therefore we are developing conducting polymer films as alternative substrates, as described elsewhere in these Proceedings. For specimen preparation studies, we have identified (from our user/collaborator program ) a variety of “canary” specimens, each uniquely sensitive to one particular aspect of sample preparation, so we can attempt to separate the variables involved.

A Questionnaire Survey of Current Rehabilitation Practices for Adults With Normal Hearing Sensitivity Who Experience Auditory Difficulties

2020 ◽  
Vol 29 (4) ◽  
pp. 738-761
Author(s):  
Tess K. Koerner ◽  
Melissa A. Papesh ◽  
Frederick J. Gallun
Keyword(s):  
Hearing Aids ◽  
Questionnaire Survey ◽  
Patient Population ◽  
Clinical Care ◽  
Normal Hearing ◽  
Auditory Training ◽  
Training Methods ◽  
Hearing Sensitivity ◽  
Considerable Benefit ◽  
High Level

Purpose A questionnaire survey was conducted to collect information from clinical audiologists about rehabilitation options for adult patients who report significant auditory difficulties despite having normal or near-normal hearing sensitivity. This work aimed to provide more information about what audiologists are currently doing in the clinic to manage auditory difficulties in this patient population and their views on the efficacy of recommended rehabilitation methods. Method A questionnaire survey containing multiple-choice and open-ended questions was developed and disseminated online. Invitations to participate were delivered via e-mail listservs and through business cards provided at annual audiology conferences. All responses were anonymous at the time of data collection. Results Responses were collected from 209 participants. The majority of participants reported seeing at least one normal-hearing patient per month who reported significant communication difficulties. However, few respondents indicated that their location had specific protocols for the treatment of these patients. Counseling was reported as the most frequent rehabilitation method, but results revealed that audiologists across various work settings are also successfully starting to fit patients with mild-gain hearing aids. Responses indicated that patient compliance with computer-based auditory training methods was regarded as low, with patients generally preferring device-based rehabilitation options. Conclusions Results from this questionnaire survey strongly suggest that audiologists frequently see normal-hearing patients who report auditory difficulties, but that few clinicians are equipped with established protocols for diagnosis and management. While many feel that mild-gain hearing aids provide considerable benefit for these patients, very little research has been conducted to date to support the use of hearing aids or other rehabilitation options for this unique patient population. This study reveals the critical need for additional research to establish evidence-based practice guidelines that will empower clinicians to provide a high level of clinical care and effective rehabilitation strategies to these patients.

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