Results 61 to 70 of about 2,333 (202)

Mapping adsorption on ionic surfaces via a pairwise potential‐based high‐throughput approach

Journal of Applied Crystallography, Volume 58, Issue 4, Page 1462-1468, August 2025.
This work presents a high‐throughput method for predicting molecular adsorption sites on ionic surfaces using pairwise Coulomb and Lennard–Jones potentials. Requiring only a CIF as input, the approach enables rapid identification of stable adsorption structures, offering an efficient pathway for studying complex surface–adsorbate interactions ...
Eric Mates-Torres, Piero Ugliengo, Albert Rimola   +2 more
wiley   +1 more source

Structure-based evaluation of Annona muricata bioactives for anticancer drug discovery: quantum chemical, molecular docking, and ADMET studies

Discover Applied Sciences
Cancer remains a leading cause of mortality worldwide, necessitating the discovery of novel therapeutic agents with improved efficacy and safety profiles.
H. S. Samuel, J. Dennis, D. Alahira, B. Bako, A. M. Abakpa, E. E. Etim, J. P. Shinggu   +6 more
doaj   +1 more source

Data-Driven UPLC-Orbitrap MS Analysis in Astrochemistry

Life, 2019
Meteorites have been found to be rich and highly diverse in organic compounds. Next to previous direct infusion high resolution mass spectrometry experiments (DI-HR-MS), we present here data-driven strategies to evaluate UPLC-Orbitrap MS analyses.
Alexander Ruf, Pauline Poinot, Claude Geffroy, Louis Le Sergeant d’Hendecourt, Gregoire Danger   +4 more
doaj   +1 more source

Infrared Band Strengths and Other Properties of Three Interstellar Compounds—Amorphous Isocyanic Acid, Formaldehyde, and Formic Acid

The Astrophysical Journal
Infrared (IR) spectral features of interstellar and solar system ices have been attributed to solid organic and inorganic compounds for over 50 yr, but in many cases the laboratory IR data needed to fully quantify such work have never been published ...
Reggie L. Hudson, Yukiko Y. Yarnall, Perry A. Gerakines   +2 more
doaj   +1 more source

LABORATORY ICE ASTROCHEMISTRY IN THE ERA OF JWST [PDF]

, 2023
S. Ioppolo
openalex   +1 more source

$α$-enhanced Astrochemistry: the Carbon cycle in extreme galactic conditions [PDF]

, 2023
Thomas G. Bisbas, Zhi-Yu Zhang, Eda Gjergo, Yinghe Zhao, Gan Luo, Donghui Quan, Xue-Jian Jiang, Yichen Sun, Theodoros Topkaras, Di Li, Ziyi Guo   +10 more
openalex   +1 more source

Astrochemistry as a Tool To Follow Protostellar Evolution: The Class I Stage [PDF]

, 2019
E. Bianchi, C. Ceccarelli, C. Codella, Joan Enrique-Romero, Cécile Favre, B. Leflóch   +5 more
openalex   +2 more sources

Radiation-driven Destruction of N-heterocycles in the Presence and Absence of Water Ice

The Astrophysical Journal
Simple N -heterocycles are expected to be an abundant class of molecules within the interstellar medium, and increasingly complex heterocycles (e.g., nucleobases) have been detected within meteoritic organic material and in samples returned from the ...
Patrick D. Tribbett, Yukiko Y. Yarnall, Perry A. Gerakines, Reggie L. Hudson, Christopher K. Materese   +4 more
doaj   +1 more source

Potential for non‐destructive astrochemistry using the ExoMars PanCam [PDF]

, 2008
Michael C. Storrie‐Lombardi, Jan‐Peter Müller, M. R. Fisk, A. D. Griffiths, A. J. Coates   +4 more
openalex   +1 more source

10 Years of the ACS PHYS Astrochemistry Subdivision [PDF]

, 2022
Ryan C. Fortenberry, Robert J. McMahon, Ralf I. Kaiser   +2 more
openalex   +1 more source