Results 61 to 70 of about 1,566,044 (372)
Model for acid-base chemistry in nanoparticle growth (MABNAG) [PDF]
Atmospheric Chemistry and Physics, 2013 Climatic effects of newly-formed atmospheric secondary aerosol particles are to a large extent determined by their condensational growth rates. However, all the vapours condensing on atmospheric nanoparticles and growing them to climatically relevant ...
T. Yli-Juuti +8 more
doaj +1 more source
Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations [PDF]
Phys.Chem. Chem. Phys. 21, 21761-21775. 2019, 2019 Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often employed to study photochemical processes.
arxiv +1 more source
Symmetry breaking by quantum coherence in single electron attachment [PDF]
, 2017 Quantum coherence-induced effects in atomic and molecular systems are the basis of several proposals for laser-based control of chemical reactions. So far, these rely on coherent photon beams inducing coherent reaction pathways that may interfere with ...
Krishnakumar, E. +2 more
core +1 more source
Advanced Engineering Research, 2015 The work objective is to improve the operational conductometric vapor quality control at the thermal power plants. To this end, methods identifying СО2 concentrations in the vapor under the neutral aqueous-chemical mode without ammonia addition are ...
Vladimir N. Shcherbakov
doaj +1 more source
Chlorine nitrate in the atmosphere [PDF]
Atmospheric Chemistry and Physics, 2018 This review article compiles the characteristics of the gas chlorine nitrate and discusses its role in atmospheric chemistry. Chlorine nitrate is a reservoir of both stratospheric chlorine and nitrogen.
T. von Clarmann, S. Johansson
doaj +1 more source
Selective Bond-Breaking in Formic Acid by Dissociative Electron Attachment [PDF]
Physical Chemistry Chemical Physics, 2020, 22, 13893 - 13902, 2020 We report the results of a joint experimental {and} theoretical study of dissociative electron attachment to formic acid (HCOOH) in the 6-9 eV region, where H$^-$ fragment ions are a dominant product. Breaking of the CH and OH bonds is distinguished experimentally by deuteration of either site.
arxiv +1 more source
Biomolecules, 2019 The unique electrochemical properties of ionic liquids (ILs) have motivated their use as solvents for organic synthesis and green energy applications.
Joshua Y. Lee +4 more
doaj +1 more source
Dissociation dynamics of a diatomic molecule in an optical cavity [PDF]
, 2022 We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for cavity frequencies significantly below the fundamental transition frequency of the molecule.
arxiv +1 more source
Modeling Dissociation-Vibration Coupling with the Macroscopic Chemistry Method [PDF]
AIP Conference Proceedings, 2005 We test the recently developed macroscopic approach to modeling chemistry in DSMC [Lilliley & Macrossan, Physics of Fluids, 16(6), 2054-2066 (2004)], by simulating the flow of rarefied dissociating nitrogen over a blunt cylinder. In this macroscopic method, chemical reactions are decoupled from the collision routine.
Michael N. Macrossan, Charles R. Lilley
openaire +2 more sources
Population of ground and lowest excited states of Sulfur via the dissociative recombination of SH+ in the diffuse interstellar medium [PDF]
, 2022 Our previous study on dissociative recombination of ground state SH$^+$ into $^2\Pi$ states of SH is extended by taking into account the contribution of $^4\Pi$ states recently explored by quantum chemistry methods. Multichannel quantum defect theory is employed for the computation of cross sections and rate coefficients for dissociative recombination,
arxiv +1 more source