A new double imaging velocity focusing coincidence experiment: i2PEPICO
The vacuum ultraviolet (VUV) beamline of the Swiss Light Source has been upgraded after
two years of operation. A new, turntable-type monochromator was constructed at the Paul …
two years of operation. A new, turntable-type monochromator was constructed at the Paul …
Machine learning of coupled cluster (T)-energy corrections via delta (Δ)-learning
M Ruth, D Gerbig, PR Schreiner - Journal of Chemical Theory and …, 2022 - ACS Publications
Accurate thermochemistry is essential in many chemical disciplines, such as astro-,
atmospheric, or combustion chemistry. These areas often involve fleetingly existent …
atmospheric, or combustion chemistry. These areas often involve fleetingly existent …
Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions
S Sharma, K Abeywardane… - The Journal of Physical …, 2023 - ACS Publications
A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons.
Ab initio electronic structure theory is used to provide heats of formation with subchemical …
Ab initio electronic structure theory is used to provide heats of formation with subchemical …
The long road to calibrated prediction uncertainty in computational chemistry
P Pernot - The Journal of Chemical Physics, 2022 - pubs.aip.org
Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few
CC methods are designed to provide a confidence level on their predictions, and most users …
CC methods are designed to provide a confidence level on their predictions, and most users …
Extensive high-accuracy thermochemistry and group additivity values for halocarbon combustion modeling
Standard enthalpies, entropies, and heat capacities are calculated for 16 813 halocarbons
using an automated high-fidelity thermochemistry workflow. This workflow generates …
using an automated high-fidelity thermochemistry workflow. This workflow generates …
Route to chemical accuracy for computational uranium thermochemistry
Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies
of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide …
of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide …
A chemical kinetic mechanism for 2‐bromo‐3, 3, 3‐trifluoropropene (2‐BTP) flame inhibition
DR Burgess Jr, VI Babushok… - … Journal of Chemical …, 2015 - Wiley Online Library
In this work, we report a detailed chemical kinetic mechanism to describe the flame inhibition
chemistry of the fire‐suppressant 2‐bromo‐3, 3, 3‐trifluoropropene (2‐BTP), under …
chemistry of the fire‐suppressant 2‐bromo‐3, 3, 3‐trifluoropropene (2‐BTP), under …
Mechanistic Study on the Fluorination of K[B(CN)4] with ClF Enabling the High Yield and Large Scale Synthesis of K[B(CF3)4] and K[(CF3)3BCN]
E Bernhardt, M Finze, H Willner - Inorganic Chemistry, 2011 - ACS Publications
The fluorination of K [B (CN) 4] with ClF is studied by millimolar test reactions in aHF and
CH2Cl2 solution and by subsequent identification of intermediates such as B–CF NCl, B …
CH2Cl2 solution and by subsequent identification of intermediates such as B–CF NCl, B …
Thermochemical properties enthalpy, entropy, and heat capacity of C1–C4 fluorinated hydrocarbons: fluorocarbon group additivity
H Wang, A Castillo, JW Bozzelli - The Journal of Physical …, 2015 - ACS Publications
Enthalpies of formation for 14 C2–C4 fluorinated hydrocarbons were calculated with nine
popular ab initio and density functional theory methods: B3LYP, CBS-QB3, CBS-APNO …
popular ab initio and density functional theory methods: B3LYP, CBS-QB3, CBS-APNO …
Towards highly accurate ab initio thermochemistry of larger systems: Benzene
The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to
compute the total atomization energy (TAE) and the heat of formation of benzene. Large …
compute the total atomization energy (TAE) and the heat of formation of benzene. Large …