Results 61 to 70 of about 11,084 (265)

Effects of turbulent dust grain motion to interstellar chemistry

, 2015
Theoretical studies have revealed that dust grains are usually moving fast through the turbulent interstellar gas, which could have significant effects upon interstellar chemistry by modifying grain accretion.
Ge, J. X., He, J. H., Yan, H. R.
core   +1 more source

Mechanisms of Electron-Induced Chemistry in Molecular Ices

Atoms, 2022
Electron-induced chemistry is relevant to many processes that occur when ionizing radiation interacts with matter. This includes radiation damage, curing of polymers, and nanofabrication processes but also the formation of complex molecules in molecular ...
Fabian Schmidt, Tobias Borrmann, Martin Philipp Mues, Sanna Benter, Petra Swiderek, Jan Hendrik Bredehöft   +5 more
doaj   +1 more source

Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges

, 2010
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes -- ion ...
Agundez, M., Cuppen, H. M., Geppert, W., Herbst, E., Linnartz, H., Loison, J. C., Oberg, K., Pernot, P., Roueff, E., Smith, I. W. M., Talbi, D., Troe, J., Wakelam, V.   +12 more
core   +3 more sources

Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study [PDF]

, 2018
Dimethyl ether is one of the most abundant interstellar complex organic molecules. Yet its formation route remains elusive. In this work, we have performed electronic structure and kinetics calculations to derive the rate coefficients for two ion ...
Balucani, Nadia, Ceccarelli, Cecilia, Codella, Claudio, Falcinelli, Stefano, Lago, Noelia Faginas, Rosi, Marzio, Skouteris, Dimitrios   +6 more
core   +4 more sources

A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA) [PDF]

The Astrophysical Journal Supplement Series, 2012
Accepted for publication in ...
Wakelam, Valentine, Herbst, E., Loison, J. -C., Smith, I. W. M., Chandrasekaran, V., Pavone, B., Adams, N. G., Bacchus-Montabonel, M. -C., Bergeat, A., Béroff, K., Bierbaum, V. M., Chabot, M., Dalgarno, A., van Dishoeck, E. F., Faure, A., Geppert, W. D., Gerlich, D., Galli, D., Hébrard, Eric, Hersant, F., Hickson, K. M., Honvault, P., Klippenstein, S. J., Le Picard, Sébastien D., Nyman, G., Pernot, P., Schlemmer, S., Selsis, Franck, Sims, Ian R, Talbi, D., Tennyson, J., Troe, J., Wester, R., Wiesenfeld, L.   +33 more
openaire   +6 more sources

Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi   +3 more
wiley   +1 more source

Reaction Kinetics in a Tight Spot

, 2005
The standard analysis of reaction networks based on deterministic rate equations fails in confined geometries, commonly encountered in fields such as astrochemistry, thin film growth and cell biology.
Bartholomay, Biham, Caselli, Castellano, Delbrück, Elowitz, Green, Hess, Krug, Krug, Lagally, Lipshtat, McAdams, Michely, Paulsson, Rottler, Togashi   +16 more
core   +1 more source

A hybrid moment equation approach to gas-grain chemical modeling [PDF]

, 2011
[Context] The stochasticity of grain chemistry requires special care in modeling. Previously methods based on the modified rate equation, the master equation, the moment equation, and Monte Carlo simulations have been used. [Aims] We attempt to develop a
Awad, B. Parise, Barzel, Barzel, Barzel, Biham, Biham, Caselli, Chang, Charnley, Charnley, Charnley, Charnley, Cuppen, F. Du, Garrod, Garrod, Garrod, Gillespie, Gillespie, Gillespie, Gillespie, Green, Hasegawa, Hasegawa, Lipshtat, Mattis, McQuarrie, Menten, Ohkubo, Rae, Stantcheva, Stantcheva, Stantcheva, Tielens, Tielens, Vasyunin, Vasyunin, Woodall   +38 more
core   +2 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

Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of Justicia Secunda

Journal of Nigerian Society of Physical Sciences
The discovery of lupeol, a triterpenoid compound (C30H50O), in the ethyl acetate leaf extract of Justicia secunda (Blood root), has opened doors to extensive research and development opportunities in natural product-based pharmaceuticals.
B. Bako, E. E. Etim, J. P. Shinggu, S. S. Humphrey, L. J. Moses, M. E. Khan   +5 more
doaj   +1 more source