Results 71 to 80 of about 129,793 (295)

Study of binding interaction of rivaroxaban with bovine serum albumin using multi-spectroscopic and molecular docking approach

Chemistry Central Journal, 2017
Background Rivaroxaban is a direct inhibitor of coagulation factor Xa and is used for venous thromboembolic disorders. The rivaroxaban interaction with BSA was studied to understand its PK and PD (pharmacokinetics and pharmacokinetics) properties.
Tanveer A. Wani, Haitham AlRabiah, Ahmed H. Bakheit, Mohd Abul Kalam, Seema Zargar   +4 more
doaj   +1 more source

Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies

Condensed Matter Physics, 2023
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics.
R. Vuilleumier, A. P. Seitsonen
doaj   +1 more source

High sensitivity Cavity Ring Down spectroscopy of 18O enriched carbon dioxide between 5850 and 7000 cm-1: Part III-Analysis and theoretical modeling of the 12C17O2, 16O12C17O, 17O12C18O, 16O13C17O and 17O13C18O spectra

, 2014
More than 19,700 transitions belonging to 11 isotopologues of carbon dioxide have been assigned in the room temperature absorption spectrum of highly 18O enriched carbon dioxide recorded by very high sensitivity CW-Cavity Ring Down spectroscopy between ...
Campargue, A., Karlovets, E. V., Kassi, S., Mondelain, D., Perevalov, V. I., Tashkun, S. A.   +5 more
core   +3 more sources

Saddle point localization of molecular wavefunctions [PDF]

, 2016
The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the
AG Császár, CC Marston, DJ Nesbitt, E Mátyus, GCh Mellau, GCh Mellau, GCh Mellau, GCh Mellau, GCh Mellau, GCh Mellau, GCh Mellau, GJ Harris, H Primas, J Tennyson, J Tennyson, JC Light, JH Baraban, JM Bowman, JR Henderson, M Joyeux, M Quack, OL Polyansky, OL Polyansky, P Dutta, P Pedram, PM Morse, RJW Hodgson, T Furtenbacher, T van Mourik, Y Onodera, Z Bacic   +30 more
core   +4 more sources

Influence of an Argon/Silane Atmosphere on the Temperature of a Thermal Plasma

Advanced Engineering Materials, EarlyView.
The influence of a silane‐doped argon atmosphere on the chemical composition and temperature of a thermal nontransferring argon plasma is investigated using optical emission spectroscopy. As a result of the high amount of free electrons resulting from the stepwise ionization and dissociation of the silane molecule, even a silane addition of 0.01 vol ...
Lena Kreie, David Kramer, Thomas Scheithauer, Hans Jürgen Maier, Thomas Hassel   +4 more
wiley   +1 more source

Theoretical Calculation of Ground and Electronically Excited States of MgRb⁺ and SrRb⁺ Molecular Ions: Electronic Structure and Prospects of Photo-Association

Atoms
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential approach,
Mohamed Farjallah, Hela Ladjimi, Wissem Zrafi, Hamid Berriche   +3 more
doaj   +1 more source

Non-relativistic molecular modified shifted Morse potential system

Scientific Reports, 2022
A shifted Morse potential model is modified to fit the study of the vibrational energies of some molecules. Using a traditional technique/methodology, the vibrational energy and the un-normalized radial wave functions were calculated for the modified ...
C. A. Onate, I. B. Okon, U. E. Vincent, E. S. Eyube, M. C. Onyeaju, E. Omugbe, G. O. Egharevba   +6 more
doaj   +1 more source

ExoMol line lists XVIII. The high temperature spectrum of VO [PDF]

, 2016
An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial {\it ab initio} electronic structure calculations and then tuned using available
McKemmish, Laura K., Tennyson, Jonathan, Yurchenko, Sergei N.   +2 more
core   +2 more sources

Effect of Oxygen Content on Surface and Subsurface Integrity During Turning of Ti–6Al–4V

Advanced Engineering Materials, EarlyView.
This study examines how oxygen content in the ambient atmosphere affects the surface and subsurface properties of Ti–6Al–4V during turning. Results show that oxygen does not influence surface roughness. However, machining in an extremely high vacuum‐adequate atmosphere increases surface hardness by up to 7.8% and induces compressive residual stresses ...
Benjamin Bergmann, Berend Denkena, Hilke Petersen, Florian Schaper   +3 more
wiley   +1 more source

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations [PDF]

, 2013
It is hypothesized that the A ^1B_1
Crawford, T. Daniel, Fortenberry, Ryan C., Lee, Timothy J.   +2 more
core   +3 more sources