Atmospheric chemistryEnvironmentKineticsModel reductionNonlinear dynamicsChemical wavesComplex responses have been observed in a wide range of chemical and engineering systems: In well-stirred and unstirred solution-phase, in gels, in heterogeneous catalysis and dissolution reactions, in gas- and solid-phase...
2016, Reference Module in Chemistry, Molecular Sciences and Chemical EngineeringT. Turányi Chapter Molecular Modeling of the Sensitivities of Energetic Materials 3.2.3 Dark zone burning mechanism The complex reaction of CH2O with NO2 provides a source of exothermicity that is relatively low compared ...
chemistry computation for treating excited states of large systems. Based on sophisticated empirical or machine-learning PESs, several recent works have achieved the excited-state MD simulation for model systems54,55,56,57,58,59,60,61,62. For example, the O+O recombination reaction to form the...
ChemInform Abstract: Chemical Reaction Dynamics Looks to the Understanding of Complex Systemstheoretical chemistry, reviewgeneral, theoretical studiesChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ...
“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models. Chem. Sci. 9, 6091–6098 (2018). Article CAS Google Scholar Liu, B. et al. Retrosynthetic reaction prediction using neural sequence-to-sequence models. ACS Cent. Sci....
theoretical chemistry, review; general, theoretical studies Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “...
Borane-Four Tetrahydrofuran complex can be used in the hydrogenation and reduction of the unsaturated bond with certain functional groups, the reduction of the amine reaction in the presence of borane-four Tetrahydrofuran complex, stack Nitride can undergo a transition state of boron hydride to ...
Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 21)) 1268 Accesses 1 Citations Abstract In this contribution, some issues related to the interpretation, simulation and modelling of solvent effects on the absorption and emission spectra of organ...
T.K. Nielsen, U. Bösenberg, R. Gosalawit, M. Dornheim, Y. Cerenius, F. Besenbacher, T.R. Jensen, A reversible nanoconfined chemical reaction. ACS Nano4(7), 3903–3908 (2010) ArticleGoogle Scholar U. Bösenberg, D.B. Ravnsbæk, H. Hagemann, V. D’Anna, C.B. Minella,...
Kinetic modeling of large-scale reaction systems 2008, Catalysis Reviews - Science and Engineering Kinetics of p-xylene liquid-phase catalytic oxidation to terephthalic acid 2005, Industrial and Engineering Chemistry Research Nonlinear model reduction of chemical reaction systems 2001, AIChE Journal Simplific...