A comparison of DLPNO-CCSD (T) and CCSD (T) method for the determination of the energetics of hydrogen atom transfer reactions
We have assessed the accuracy of the DLPNO-CCSD (T) method against the CCSD (T)
method in determining the barrier heights and reaction energetics for a series of hydrogen …
method in determining the barrier heights and reaction energetics for a series of hydrogen …
Gas phase acidity of water clusters
In the present work, we have estimated the gas-phase acidity of different water clusters,
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
OH+ HCl Reaction on the Surface of Ice: An Ab Initio Molecular Dynamics Study
We have investigated the OH+ HCl reaction on the surface of ice using Born–Oppenheimer
molecular dynamics (BOMD) simulation. The present work revealed that the OH+ HCl …
molecular dynamics (BOMD) simulation. The present work revealed that the OH+ HCl …
OH• + HCl Reaction at the Surface of a Water Droplet: An Ab Initio Molecular Dynamical Study
The Born–Oppenheimer molecular dynamics (BOMD) simulation has been performed to
investigate the dynamics of the OH•+ HCl reaction at the surface of a water droplet. The …
investigate the dynamics of the OH•+ HCl reaction at the surface of a water droplet. The …
Effect of ammonia and formic acid on the CH 3 O+ O 2 reaction: a quantum chemical investigation
In the present work, the catalytic effect of ammonia and formic acid on the CH3O˙+ O2
reaction has been investigated employing the MN15L density functional. The investigations …
reaction has been investigated employing the MN15L density functional. The investigations …
Role of post-CCSD (T) corrections in predicting the energetics and kinetics of the OH˙+ O 3 reaction
The present work investigates the OH˙+ O3 reaction by means of chemical kinetics and
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
quantum chemical calculations. To estimate the reaction barrier height and reaction energy …
Oxidation of HOSO˙ by Cl˙: a new source of SO 2 in the atmosphere?
In the present work, we have studied the formation of SO2 in the atmosphere from the
oxidation of HOSO˙ by Cl˙ at the CCSD (T)/aug-cc-pV (+ d) TZ//MP2/aug-cc-pV (+ d) TZ level …
oxidation of HOSO˙ by Cl˙ at the CCSD (T)/aug-cc-pV (+ d) TZ//MP2/aug-cc-pV (+ d) TZ level …
Oxidation of HOSO by NH2: A new path for the formation of an acid rain precursor
In the present investigation, we have studied the possibility of the formation of SO 2 from the
oxidation of HOSO radical dot by NH radical dot 2 employing CCSD (T)/aug-cc …
oxidation of HOSO radical dot by NH radical dot 2 employing CCSD (T)/aug-cc …
Kinetic instability of sulfurous acid in the presence of ammonia and formic acid
In the present work, we have studied the effect of ammonia and formic acid on the kinetic
stability of sulfurous acid using high level ab initio calculations. Our investigation reveals that …
stability of sulfurous acid using high level ab initio calculations. Our investigation reveals that …
Effect of water on the oxidation of CO by a Criegee intermediate
The present work employs the CCSD (T)/CBS//M06-2X/aug-cc-pVTZ level of theory to
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …
investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by …