Results 61 to 70 of about 3,913 (202)

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

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

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

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

Laboratory surface astrochemistry experiments [PDF]

Review of Scientific Instruments, 2015
Although several research groups have studied the formation of H2 on interstellar dust grains using surface science techniques, few have explored the formation of more complex molecules. A small number of these reactions produce molecules that remain on the surface of interstellar dust grains and, over time, lead to the formation of icy mantles.
Frankland, Victoria, Rosu-Finsen, A, Lasne, J, Collings, MP, McCoustra, MRS   +4 more
openaire   +5 more sources

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

The astrochemistry of life [PDF]

Astronomy and Geophysics, 2001
There are many unanswered astronomical questions about the chemical basis of life; a meeting held in August this year by the Astrophysical Chemistry Group of the RAS and the Royal Society of Chemistry took as its starting point the understanding of a number of questions, and reviews of progress towards the answers, report Anita Richards and Peter Sarre.
Anita Richards, Peter Sarre
openaire   +1 more source

Photoelectron Spectroscopy of the Phosphorus Monosulfide (PS) and Phosphorus Monoxide (PO) Radicals

Small Structures, Volume 7, Issue 1, January 2026.
Sketch of the experiment to measure the photo electron spectrum of the PS radical produced in situ with a mixture of PH3, H2S and F atoms. PO and PS radicals are the smallest units of phosphorus oxides and phosphorus sulfides, respectively, two rich families of refractory compounds widely employed in industrial and technological applications. These two
Pedro Recio, Jorge Alonso de la Fuente, Myriam Drissi, Niyazi Bulut, Jean Christophe Loison, Gustavo Garcia, Susana Gomez Carrasco, Cristina Sanz Sanz, Luis Bañares, Sonia Marggi Poullain, Alexandre Zanchet   +10 more
wiley   +1 more source

Mid‐infrared Spectroscopy of Protonated Benzonitrile, 2‐Cyanonaphthalene, and 9‐Cyanoanthracene for Astrochemical Consideration

ChemPhysChem, Volume 26, Issue 24, December 16, 2025.
Experimental infrared absorption spectra of three protonated cyano‐substituted PAHs measured by infrared multiple photon dissociation using the free‐electron laser Free‐Electron Laser for Infrared eXperiments are studied. These spectra are compared to an emission spectrum measured by JWST, and the largest measured protonated cyano‐PAH, cyanoanthracene,
Anne P. Rasmussen, Corentin Rossi, Bérenger Gans, Laura Finazzi, Jos Oomens, Giel Berden, Ugo Jacovella   +6 more
wiley   +1 more source

Kinetics and Thermodynamics of Tautomerization Reactions of 1,1‐ and 1,2‐Ethenediols

International Journal of Chemical Kinetics, Volume 57, Issue 12, Page 687-696, December 2025.
ABSTRACT Tautomerism is a common phenomenon amongst organic molecules with easily interconvertible isomers, which can impact drug action and toxicity. Here we are interested in the enols of carboxylic acids, which are known to be much less stable than their acid counterparts.
Judith Würmel, John M. Simmie
wiley   +1 more source