22 citations · 82 across the 10 of their papers we have counts for
11 papers
ExoPhoto: A Database of Temperature-Dependent Photodissociation Cross Sections
Qing-He Ni, Christian Hill, Sergei N. Yurchenko +5
We present the ExoPhoto database (https://exomol.com/exophoto/), an extension of the ExoMol database, specifically developed to address the growing need for high-accuracy, temperat…
ExoMol line lists -- LX. Molecular line list for the ammonia isotopologue NH
Sergei N. Yurchenko, Charles A. Bowesman, Ryan P. Brady +10
A theoretical line list for NH CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production…
The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
Jonathan Tennyson, Sergei N. Yurchenko, Jingxin Zhang +27
The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. These data are widely used to model atmospheres of exoplanets, cool stars…
ExoMol line lists -- L: High-resolution line lists of H, HD, DH and D
Charles A. Bowesman, Irina I. Mizus, Nikolay F. Zobov +6
New MiZo line lists are presented for the DH and D isotopologues of H. These line lists plus the existing H MiZATeP and the Sochi HD line lists ar…
Data structures for photoabsorption within the ExoMol project
Jonathan Tennyson, Marco Pezzella, Jingxin Zhang +1
The ExoMol database currently provides comprehensive line lists for modelling the spectroscopic properties of molecules in hot atmospheres. Extending the spectral range of the data…
Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity Analysis
Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard +2
The local hydration around tetrameric Hb in its T and R conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (…
ExoMol photodissociation cross sections I: HCl and HF
Marco Pezzella, Jonathan Tennyson, Sergei N. Yurchenko
Photon initiated chemistry, \textit{i.e.} the interaction of light with chemical species, is a key factor in the evolution of the atmosphere of exoplanets. For planets orbiting sta…
Genesis of Polyatomic Molecules in Dark Clouds: CO Formation on Cold Amorphous Solid Water
Meenu Upadhyay, Marco Pezzella, Markus Meuwly
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive m…
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges
Mike Devereux, Marco Pezzella, Shampa Raghunathan +1
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barost…
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin
Marco Pezzella, Krystel El Hage, Michiel J. M. Niesen +4
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found…
Formation and Stabilization of Ground and Excited State Singlet O upon Recombination of P Oxygen on Amorphous Solid Water
Marco Pezzella, Debasish Koner, Markus Meuwly
The recombination dynamics of P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O) is followed under conditions representative for…