Results 31 to 40 of about 4,874,213 (359)

Chemical diversity in molecular orbital energy predictions with kernel ridge regression. [PDF]

Journal of Chemical Physics, 2018
Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmark datasets.
A. Stuke, M. Todorović, M. Rupp, C. Kunkel, Kunal Ghosh, Lauri Himanen, P. Rinke   +6 more
semanticscholar   +1 more source

Primary Signet Ring Cell/Histiocytoid Carcinoma of the Eyelid: Clinicopathologic Analysis with Evaluation of the E-Cadherin/β-Catenin Complex and Associated Genetic Alterations

Case Reports in Pathology, 2021
Signet Ring Cell (SRC)/Histiocytoid carcinoma of the eyelid is a rare neoplasm that shares histological and immunohistochemical similarities with diffuse gastric cancer and breast lobular carcinoma. The CDH1 gene, which encodes the E-cadherin protein, is
Maria Del Valle Estopinal, Lavinia P. Middleton, Bita Esmaeli, Keyur P. Patel, Sara Nowroozizadeh, Michelle D. Williams   +5 more
doaj   +1 more source

Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS, UV–Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid

Chemical Physics Impact, 2023
The antimalarial compound 3-AcetylBenzoic acid (3ABA) was characterized by spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA molecule was studied for PES analysis.
G. Vijayakumari, N. Iyandurai, M. Raja, V. Vetrivelan, A. Thamarai, Saleem Javed, S. Muthu   +6 more
doaj   +1 more source

Application of iterative phase-retrieval algorithms to ARPES orbital tomography

New Journal of Physics, 2016
Electronic wave functions of planar molecules can be reconstructed via inverse Fourier transform of angle-resolved photoelectron spectroscopy (ARPES) data, provided the phase of the electron wave in the detector plane is known.
P Kliuiev, T Latychevskaia, J Osterwalder, M Hengsberger, L Castiglioni   +4 more
doaj   +1 more source

Analysis of two-orbital correlations in wavefunctions restricted to electron-pair states [PDF]

, 2016
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of electron correlation
Boguslawski, Katharina, Legeza, Örs, Tecmer, Paweł   +2 more
core   +2 more sources

Orbital angular momentum 25 years on [invited] [PDF]

, 2017
Twenty-five years ago Allen, Beijersbergen, Spreeuw, and Woerdman published their seminal paper establishing that light beams with helical phase-fronts carried an orbital angular momentum. Previously orbital angular momentum had been associated only with
Padgett, Miles J.
core   +1 more source

Comparative studies of two vegetal extracts from Stokesia laevis and Geranium pratense: polyphenol profile, cytotoxic effect and antiproliferative activity

Open Chemistry, 2020
The localization of frontier molecular orbitals (FMOs) for LUTEOLIN: HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital).
Pirvu Lucia, Neagu Georgeta, Terchescu Iulian, Albu Bujor, Stefaniu Amalia   +4 more
doaj   +1 more source

The Rotational Barrier in Ethane: A Molecular Orbital Study

Molecules, 2012
The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets.
Gonzalo J. Mena-Rejón, Gabriel Cuevas, Mariana Quesadas-Rojas, Ramiro F. Quijano-Quiñones   +3 more
doaj   +1 more source

Core excitation in Ozone localized to one of two symmetry-equivalent chemical bonds - molecular alignment through vibronic coupling

, 2004
Core excitation from terminal oxygen O$_T$ in O$_3$ is shown to be an excitation from a localized core orbital to a localized valence orbital. The valence orbital is localized to one of the two equivalent chemical bonds.
A. Naves de Brito, K. Wiesner, N. Kosugi, O. Björneholm, S. L. Sorensen, Stranges S., Wiesner K.   +6 more
core   +1 more source

PRECIPITATION REACTION OF CLAVULANIC ACID: THERMODYNAMIC AND ELECTRONIC STUDY

Química Nova
In the present article the theoretical calculation of thermodynamic parameters for the two main precipitation agents, potassium 2-ethylhexanoate and t-octylamine, employed by the pharmaceutical industry to obtain potassium clavulanate for clinical use ...
Ana C. Granato, Edson B. Costa, Wagner F. D. Angelotti, Geoffroy R. P. Malpass, Marlei Barboza, Albérico B. F. da Silva, Milan Trsic   +6 more
doaj   +1 more source