Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation [PDF]
The Journal of Physical Chemistry Letters, 2020 In recent years tremendous progress in the field of light-matter interactions has unveiled that strong coupling to the modes of an optical cavity can alter chemistry even at room temperature. Despite these impressive advances, many fundamental questions of chemistry in cavities remain unanswered.
Michael Ruggenthaler +4 more
openaire +7 more sources
Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data [PDF]
, 2010 Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion ...
Kaya Forest, Sierra Rayne, Sierra Rayne
core +3 more sources
Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion [PDF]
, 2016 Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond.
B. Paulus +4 more
core +2 more sources
Advanced Engineering Research, 2013 To improve the operational conductometric steam quality control at the TPP, CHPP, and NPP, the technique for NaCl and NH4OH concentration in the saturated and superheated steam of the high- and supercritical pressure steam generators is developed, and a ...
Vladimir Nikolayevich Shcherbakov +1 more
doaj +1 more source
Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst. [PDF]
, 2018 The CO2 reduction electrocatalyst [Fe4N(CO)12]- (abbrev. 1-) reduces CO2 to HCO2- in a two-electron, one-proton catalytic cycle. Here, we employ ab initio calculations to estimate the first two redox potentials of 1- and explore the pathway of a side ...
Berben, Louise A +5 more
core +2 more sources
Controlling Chemical Reactions in Confined Environments: Water Dissociation in MOF-74
Applied Sciences, 2018 The confined porous environment of metal organic frameworks (MOFs) is an attractive system for studying reaction mechanisms. Compared to flat oxide surfaces, MOFs have the key advantage that they exhibit a well-defined structure and present significantly
Erika M. A. Fuentes-Fernandez +7 more
doaj +1 more source
Redox driven B12-ligand switch drives CarH photoresponse
Nature Communications, 2023 CarH is a coenzyme B12-dependent photoreceptor involved in regulating carotenoid biosynthesis. How light-triggered cleavage of the B12 Co-C bond culminates in CarH tetramer dissociation to initiate transcription remains unclear. Here, a series of crystal
Harshwardhan Poddar +15 more
doaj +1 more source
Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F-H-OH]. [PDF]
, 2017 The reaction F + H2O → HF + OH is a four-atom system that provides an important benchmark for reaction dynamics. Hydrogen atom transfer at the transition state for this reaction is expected to exhibit a strong dependence on reactant vibrational ...
Continetti, Robert E +5 more
core +1 more source
Mechanism of DNA Recognition at a Viral Replication Origin [PDF]
, 2006 Recognition of the DNA origin by the Epstein-Barr nuclear antigen 1 (EBNA1) protein is the primary event in latentphase genome replication of the Epstein-Barr virus, a model for replication initiation in eukaryotes.
de Prat Gay, Gonzalo +3 more
core +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