Results 41 to 50 of about 46,586 (311)

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Nanotechnology Reviews, 2016
The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference ...
Al Shawa Sally, El-Kork Nayla, Younes Ghassan, Korek Mahmoud   +3 more
doaj   +1 more source

Synthesis, Spectroscopic Characterization and Potentiometric Studies of a Tetradentate [N2O2] Schiff Base, N,N'-bis(2-hydroxybenzylidene)-1,1-diaminoethane and Its Co(II),Ni(II),Cu(II) and Zn(II) Complexes.

International Journal of Electrochemical Science, 2013
The new complexes [M(BHBDAE)(H2O)2] (Co(II), Ni(II), Cu(II) and Zn(II); BHBDAE: N,N'-bis(2–hydroxybenzylidene)–1,1–diaminoethane) have been synthesized and characterized by IR, EPR, 1H NMR, magnetic moment as well as electronic spectroscopy data.
Reda A.A. Ammar, Abdel-Nasser M.A. Alaghaz   +1 more
doaj   +1 more source

On the universality of spectroscopic constants of diatomic molecules

, 2020
We show, through a machine learning approach, that the equilibrium distance, harmonic vibrational frequency, and binding energy of diatomic molecules are universally related. In particular, the relationships between spectroscopic constants are valid independently of the molecular bond.
Liu, Xiangyue, Meijer, Gerard, Pérez-Ríos, Jesús   +2 more
openaire   +2 more sources

Biophysical approaches for studying viral entry

FEBS Letters, EarlyView.
Viruses infect all living organisms and have been responsible for major epidemics and pandemics. Their ongoing evolutionary battle with host defenses creates a constant need for improved tools to study viral behavior. Advancing methods to probe viral attachment, fusion, and genome release deepen our understanding of how infections begin and support the
Inbar Yosibash, Raya Sorkin
wiley   +1 more source

Accurate Determination of Optical Constants of Amorphous Absorbing Thin Films by Spectroscopic Ellipsometry [PDF]

, 2015
Spectroscopic ellipsometry (SE) and spectrophotometer are used to measure the ellipsometric parameters (psi and △) and transmittance of ultrathin diamond like carbon (DLC) film and amorphous silicon (a-Si) film respectively.
Wei Xianhua, Li Pei, Li Jiang, Huang Feng, Ge Fangfang, Li Peng   +5 more
core  

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

Ab initio Vibration-Rotation Spectroscopy

CHIMIA, 2004
This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
doaj   +1 more source

Optical Constants of Chemical Vapor Deposited Graphene for Photonic Applications

Nanomaterials, 2021
Graphene is a promising building block material for developing novel photonic and optoelectronic devices. Here, we report a comprehensive experimental study of chemical-vapor deposited (CVD) monolayer graphene’s optical properties on three different ...
Marwa A. El-Sayed, Georgy A. Ermolaev, Kirill V. Voronin, Roman I. Romanov, Gleb I. Tselikov, Dmitry I. Yakubovsky, Natalia V. Doroshina, Anton B. Nemtsov, Valentin R. Solovey, Artem A. Voronov, Sergey M. Novikov, Andrey A. Vyshnevyy, Andrey M. Markeev, Aleksey V. Arsenin, Valentyn S. Volkov   +14 more
doaj   +1 more source

Spectroscopic Constants of the Di-Atom PN [PDF]

Nature, 1935
IN a recent paper1, I ventured to predict that (a) “the internuclear distance of PN may be taken as closely approximating to the mean of the experimental values for NN and PP” (p. 28), and that (b) “it may be expected that experiment may show that PN has the highest bond constant and mean restoring force in the LK and KL periods” (p. 36).
openaire   +1 more source

Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations

FEBS Letters, EarlyView.
The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas, Brigitta Maruzs, Zsófia E. Kálmán, Tomas Klumpler, Gyula Batta, Bálint Péterfia, Zoltán Gáspári   +6 more
wiley   +1 more source