Results 51 to 60 of about 9,110 (204)

Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of Justicia Secunda

Journal of Nigerian Society of Physical Sciences
The discovery of lupeol, a triterpenoid compound (C30H50O), in the ethyl acetate leaf extract of Justicia secunda (Blood root), has opened doors to extensive research and development opportunities in natural product-based pharmaceuticals.
B. Bako, E. E. Etim, J. P. Shinggu, S. S. Humphrey, L. J. Moses, M. E. Khan   +5 more
doaj   +1 more source

Cluster Models for Next‐Generation, Machine‐Learning‐Based Energy Functions for Molecular Simulations

Small Structures, Volume 7, Issue 2, February 2026.
This work describes how to conceive validated mixed machine learned/empirical energy functions based on finite‐sized molecular clusters for condensed phase simulations. Energy functions for pure and heterogeneous systems are one of the backbones for molecular simulation of condensed phase systems.
JingChun Wang, Meenu Upadhyay, Eric D. Boittier, Kham Lek Chaton, Valerii Andreichev, Mike Devereux, Raidel Martin Barrios, Shimoni Patel, Sena Aydin, Kai Töpfer, Markus Meuwly   +10 more
wiley   +1 more source

Solid and Gaseous Methane in IRAS 23385+6053 as Seen with Open JWST Data

The Astrophysical Journal Letters
We present a new description of the 7.7 μ m region towards the high-mass star-forming region IRAS 23385+6053 taken from the open James Webb Space Telescope Mid-Infrared Instrument Medium Resolution Spectrometer data.
Ruslan Nakibov, Varvara Karteyeva, Igor Petrashkevich, Maksim Ozhiganov, Mikhail Medvedev, Anton Vasyunin   +5 more
doaj   +1 more source

Rotational Spectroscopy of PAHs: Acenaphthene, Acenaphthylene and Fluorene

, 2005
Pure rotational spectra of three polycyclic aromatic hydrocarbons - acenaphthene, acenaphthylene and fluorene - have been obtained by Fourier transform microwave spectroscopy of a molecular beam and subsequently by millimeter wave absorption spectroscopy
Gottlieb, C. A., McCarthy, M. C., Thaddeus, P., Theule, P., Thorwirth, S.   +4 more
core   +1 more source

Improving Energy and Molecular Properties by Convergence of the One‐Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE)

Journal of Computational Chemistry, Volume 47, Issue 1, 05 January 2026.
Two new strategies that include the convergence of the one‐particle reduced density matrix (1‐RDM) were introduced in Variational Quantum Eigensolvers (VQE). Improved energy and, most importantly, density‐based properties (dipole moments, electron density) were obtained.
Amanda Marques de Lima, Erico Souza Teixeira, Eivson Darlivam Rodrigues de Aguiar Silva, Ricardo Luiz Longo   +3 more
wiley   +1 more source

Infrared Spectra of Solid HCN Embedded in Various Molecular Environments for Comparison with the Data Obtained with JWST

The Astrophysical Journal Letters
Hydrogen cyanide (HCN) molecules serve as an important tracer for the chemical evolution of elemental nitrogen in the regions of star and planet formation.
Maksim Ozhiganov, Mikhail Medvedev, Varvara Karteyeva, Ruslan Nakibov, Uliana Sapunova, Vadim Krushinsky, Ksenia Stepanova, Anastasia Tryastsina, Aleksandr Gorkovenko, Gleb Fedoseev, Anton Vasyunin   +10 more
doaj   +1 more source

Data for Photodissociation of Some Small Molecular Ions Relevant for Astrochemistry and Laboratory Investigation

Data, 2022
The calculated photodissociation data of some small molecular ions have been reported. The cross-sections and spectral rate coefficients data have been studied using a quantum mechanical method. The plasma parameters, i.e., conditions, cover temperatures
Vladimir A. Srećković, Ljubinko M. Ignjatović, Aleksandra Kolarski, Zoran R. Mijić, Milan S. Dimitrijević, Veljko Vujčić   +5 more
doaj   +1 more source

Detection of the simplest sugar, glycolaldehyde, in a solar-type protostar with ALMA

, 2012
Glycolaldehyde (HCOCH2OH) is the simplest sugar and an important intermediate in the path toward forming more complex biologically relevant molecules. In this paper we present the first detection of 13 transitions of glycolaldehyde around a solar-type ...
Beltrán, Bottinelli, Butler, Carroll, Cazaux, Ceccarelli, Chandler, Goldsmith, Halfen, Hollis, Hollis, Hollis, Hollis, Horn, Loinard, Requena-Torres, Widicus Weaver, Woods   +17 more
core   +1 more source

Clues to NaCN formation [PDF]

, 2017
ALMA is providing us essential information on where certain molecules form. Observing where these molecules emission arises from, the physical conditions of the gas, and how this relates with the presence of other species allows us to understand the ...
Agúndez, M., Castro-Carrizo, A., Cernicharo, J., Fonfría, J. P., Massalkhi, S., Pardo, J. R., Prieto, L. Velilla, Quintana-Lacaci, G.   +7 more
core   +1 more source

From Molecular Bricks to Sustainable Nanomaterials: An Accurate and Scalable Unsupervised Workflow

Small Structures, Volume 7, Issue 1, January 2026.
An adaptive accuracy framework integrates Pisa Composite Schemes with the Nano‐LEGO platform for data‐driven molecular design. Molecular fragments validated through explicitly correlated and bond‐corrected DFT models enable scalable prediction of structural and spectroscopic properties.
Federico Lazzari, Luigi Crisci, Vincenzo Barone   +2 more
wiley   +1 more source