Results 51 to 60 of about 3,228 (211)

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

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

KIDA : The new kinetic database for astrochemistry

, 2011
International audienceKIDA (KInetic Database for Astrochemistry) is a project initiated by astrochemists and physical-chemists (both theoreticians and experimentalists) in order to reinforce their mutual interaction and to simplify the work of modeling ...
Wakelam, Valentine, V Wakelam, null null, Talbi, D., D Talbi, Kida Team,, KIDA TEAM   +6 more
core   +1 more source

Cold CAS Ion Trap - 22 pole trap with ring electrodes for astrochemistry

, 2022
Raw experimental data and post-processing scripts for: "Cold CAS Ion Trap – 22 pole trap with ring electrodes for astrochemistry".
Jiménez-Redondo, Miguel, Caselli, Paola, Gerlich, Dieter, Jusko, Pavol   +3 more
core   +1 more source

LABORATORY ICE ASTROCHEMISTRY IN THE ERA OF JWST [PDF]

, 2023
Complex organic species are expected to be formed in a variety of interstellar environments at the surface of ice grains by means of a combination of energetic and nonenergetic processing, e.g., photons, electrons, ions, and atoms. However, to date, many
Ioppolo, Sergio
core   +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

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

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

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

Kinetic database for astrochemistry

, 2013
KIDA (for KInetic Database for Astrochemistry) is a project initiated by different communities in order to 1) improve the interaction between astrochemists and physico-chemists and 2) simplify the work of modeling the chemistry of ...
V. Wakelam, the Kida team
core   +1 more source