Results 41 to 50 of about 641,026 (297)

Ab Initio study of spectroscopic constant and anharmonic force field of OCN2

四川大学学报. 自然科学版, 2017
we calculate the equilibrium geometry structure of OCN2 by using B3LYP, B3p86, B3pw91 and MP2 methods combining  with cc-pVnZ (n=D,T) and aug-cc-pwCVDZ basis sets.
WANG Xue-Jun, ZHU Zi-Liang, WANG Mei-Shan   +2 more
doaj  

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

Modeling Triatomic Biosignatures: Ozone and Isotopomers

The Astrophysical Journal
In this work, we present a new approach to produce spectroscopic constants and model first-principles synthetic spectra for all molecules of astrophysical interest.
Thomas M. Cross, David M. Benoit, Marco Pignatari   +2 more
doaj   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Spectroscopic constants from atomic properties: a machine learning approach [PDF]

, 2023
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression to identify ...
Ibrahim, Mahmoud A. E., Pérez-Ríos, J., LiU, X.   +2 more
core   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

SPECTROSCOPIC CONSTANTS OF $CS_{2}$

, 1993
Author Institution: Department of Physics, College of William and Mary; Laboratoire de Physique Mol\'{e}culaire et Applictions, CNRS, B\""{a}t. 350 Universit\'{e} de Paris-Sud; RAO Department of Physics, Ohio State UniversityThe Fourier spectrometer of ...
Loughman, Robert, Devi, V. Malathy, Guelachvili, G., Narahari Rao, K., Benner, D. Chris, Thornhill, K. Lee   +5 more
core   +1 more source

An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg⁺ within the (2,0) Sector

Molecules
The potential energy curves (PECs) and spectroscopic constants of the ground and excited states of a LiMg+ molecular cation were investigated. We obtained accurate results for the fifteen lowest-lying states of the LiMg+ cation using the Intermediate ...
Grzegorz Skrzyński, Monika Musial
doaj   +1 more source

Spectroscopic Constants, Abundances, and Opacities of the TiH Molecule [PDF]

The Astrophysical Journal, 2005
Using previous measurements and quantum chemical calculations to derive the molecular properties of the TiH molecule, we obtain new values for its ro-vibrational constants, thermochemical data, spectral line lists, line strengths, and absorption opacities.
Burrows, A., Dulick, M., Bauschlicher, Jr., C. W., Bernath, P. F., Ram, R. S., Sharp, C. M., Milsom, J. A.   +6 more
openaire   +2 more sources