A perspective on the investigation of spectroscopy and kinetics of complex molecular systems with semiclassical approaches
In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems
In this perspective we deal with the challenge of investigating nuclear quantum effects in
solvated and condensed phase molecular systems in a computationally affordable way. To …
solvated and condensed phase molecular systems in a computationally affordable way. To …
Four-carbon Criegee intermediate from isoprene ozonolysis: Methyl vinyl ketone oxide synthesis, infrared spectrum, and OH production
The reaction of ozone with isoprene, one of the most abundant volatile organic compounds
in the atmosphere, produces three distinct carbonyl oxide species (RR′ COO) known as …
in the atmosphere, produces three distinct carbonyl oxide species (RR′ COO) known as …
EStokTP: electronic structure to temperature-and pressure-dependent rate constants—a code for automatically predicting the thermal kinetics of reactions
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …
transformation, with current predictions often rivaling the accuracy of the best available …
Ozonolysis can produce long-lived greenhouse gases from commercial refrigerants
Hydrofluoroolefins are being adopted as sustainable alternatives to long-lived fluorine-and
chlorine-containing gases and are finding current or potential mass-market applications as …
chlorine-containing gases and are finding current or potential mass-market applications as …
Probing hydrogen–nitrogen chemistry: A theoretical study of important reactions in NxHy, HCN and HNCO oxidation
As an indirect storage medium of hydrogen, ammonia (NH 3) has drawn significant attention
from academia and industry. Understanding nitrogen combustion chemistry is a major …
from academia and industry. Understanding nitrogen combustion chemistry is a major …
Photoinduced polycyclic aromatic hydrocarbon dehydrogenation the competition between H-and H2-loss
Polycyclic aromatic hydrocarbons (PAHs) constitute a major component of the interstellar
medium carbon budget, locking up to 10–20% of the elemental carbon. Sequential …
medium carbon budget, locking up to 10–20% of the elemental carbon. Sequential …
Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface
The oxidation chemistry of the simplest conjugated hydrocarbon, 1, 3-butadiene, can
provide a first step in understanding the role of polyunsaturated hydrocarbons in combustion …
provide a first step in understanding the role of polyunsaturated hydrocarbons in combustion …
Modeling the OH-initiated oxidation of mercury in the global atmosphere without violating physical laws
In 2005, Calvert and Lindberg (Calvert, JG; Lindberg, SE Atmos. Environ. 2005, 39, 3355–
3367) wrote that the use of laboratory-derived rate constants for OH+ Hg (0)“... to determine …
3367) wrote that the use of laboratory-derived rate constants for OH+ Hg (0)“... to determine …
The growth of PAHs and soot in the post-flame region
Abstract The PAHs-C 2 H 2 pathway (PAHs+ C 2 H 2→ intermediate→ product+ H 2) has
been shown, in theory, to be the important contributor to the growth of polycyclic aromatic …
been shown, in theory, to be the important contributor to the growth of polycyclic aromatic …