Results 31 to 40 of about 2,333 (202)

On the Formation of Vinylamine (C2H3NH2) in Interstellar Ice Analogs

The Astrophysical Journal, 2023
Amines—organic molecules carrying the –NH _2 moiety—have been recognized as a vital intermediate in the formation of prebiotic molecules such as amino acids and nucleobases.
Chaojiang Zhang, Jia Wang, Andrew M. Turner, Joshua H. Marks, Sankhabrata Chandra, Ryan C. Fortenberry, Ralf I. Kaiser   +6 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

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

Ice Ic without stacking disorder by evacuating hydrogen from hydrogen hydrate

Nature Communications, 2020
Metastable cubic ice has been identified in several conditions relevant to geo and astrochemistry, but was always characterized by stacking disorder. Here the authors synthesize a hydrogen hydrate and degas hydrogen, obtaining pure non-defected cubic ice,
Kazuki Komatsu, Shinichi Machida, Fumiya Noritake, Takanori Hattori, Asami Sano-Furukawa, Ryo Yamane, Keishiro Yamashita, Hiroyuki Kagi   +7 more
doaj   +1 more source

HC_nH⁻ Anion Chains with n ≤ 8 Are Nonlinear and Their Permanent Dipole Makes Them Potential Candidates for Astronomical Observation

Molecules, 2022
To be detectable in space via radio astronomy, molecules should have a permanent dipole moment. This is the plausible reason why HCnH chains are underproportionally represented in the interstellar medium in comparison with the isoelectronically ...
Ioan Bâldea
doaj   +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

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

Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM

Molecules, 2022
For decades, sulfur has remained underdetected in molecular form within the dense interstellar medium (ISM), and somewhere a molecular sulfur sink exists where it may be hiding. With the discovery of hydrogen peroxide (HOOH) in the ISM in 2011, a natural
Charles Z. Palmer, Ryan C. Fortenberry, Joseph S. Francisco   +2 more
doaj   +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

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