Results 51 to 60 of about 1,779 (176)

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

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

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

Redefining proton affinity for heteronuclear molecular species: quantum chemical insights

Discover Chemistry
One of the main problems with experimental methods for detecting proton affinity (PA) is that they cannot perform site-specific protonation. For heteronuclear molecular species that have two or more protonation sites, the experimental PA measurement only
E. E. Etim, J. P. Shinggu, H. S. Samuel, B. Bako, D. K. Sahoo, L. Mweene, S. Kaya   +6 more
doaj   +1 more source

Rotational-state-selected Carbon Astrochemistry

CHIMIA
The addition of individual quanta of rotational excitation to a molecule has been shown to markedly change its reactivity by significantly modifying the intermolecular interactions. So far, it has only been possible to observe these rotational effects in
Jutta Toscano
doaj   +1 more source

The UMIST Database for Astrochemistry 2022 [PDF]

Astronomy & Astrophysics
Context. Detailed astrochemical models are a key component to interpret the observations of interstellar and circumstellar molecules since they allow important physical properties of the gas and its evolutionary history to be deduced. Aims. We update one of the most widely used astrochemical databases to reflect advances in experimental and theoretical
T. J. Millar, C. Walsh, M. Van de Sande, A. J. Markwick   +3 more
openaire   +5 more sources

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

Interstellar formation of lactaldehyde, a key intermediate in the methylglyoxal pathway

Nature Communications
Aldehydes are ubiquitous in star-forming regions and carbonaceous chondrites, serving as essential intermediates in metabolic pathways and molecular mass growth processes to vital biomolecules necessary for the origins of life.
Jia Wang, Chaojiang Zhang, Joshua H. Marks, Mikhail M. Evseev, Oleg V. Kuznetsov, Ivan O. Antonov, Ralf I. Kaiser   +6 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

Astrochemistry

Plasma Sources Science and Technology, 2015
In the last 40 years a wide range of molecules, including neutrals, cations and anions, containing up to 13 atoms—in addition to detections of C60 and C70 — have been found in the harsh environment of the interstellar medium. The exquisite sensitivity and very high spectral and, more recently, spatial resolution, of modern telescopes has enabled the ...
openaire   +2 more sources