Functional graphitic carbon (IV) nitride: A versatile sensing material
The great progresses witnessed in the last decade for the rational design of the graphitic
carbon nitride (gC 3 N 4) have warranted its successful use in applications including …
carbon nitride (gC 3 N 4) have warranted its successful use in applications including …
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 …
Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
MA Ali, M Balaganesh, FA Al-Odail, KC Lin - Scientific Reports, 2021 - nature.com
The rate coefficients for OH+ CH3OH and OH+ CH3OH (+ X)(X= NH3, H2O) reactions were
calculated using microcanonical, and canonical variational transition state theory (CVT) …
calculated using microcanonical, and canonical variational transition state theory (CVT) …
Can a single ammonia and water molecule enhance the formation of methanimine under tropospheric conditions?: kinetics of •CH2NH2 + O2 (+NH3/H2O)
The aminomethyl (• CH2NH2) radical is generated from the photo-oxidation of methylamine
in the troposphere and is an important precursor for new particle formation. The effect of …
in the troposphere and is an important precursor for new particle formation. The effect of …
Effect of formic acid on O 2+ OH˙ CHOH→ HCOOH+ HO 2 reaction under tropospheric condition: kinetics of cis and trans isomers
MA Ali, M Balaganesh - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Formic acid (HCOOH) is one of the highly abundant acids in the troposphere. It is important
in the formation of atmospheric aerosols and impacts the acidity of rainwater. In the present …
in the formation of atmospheric aerosols and impacts the acidity of rainwater. In the present …
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 …
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 …
Possible atmospheric source of NH 2 SO 3 H: the hydrolysis of HNSO 2 in the presence of neutral, basic, and acidic catalysts
T Zhang, Y Zhang, S Tian, M Zhou, D Liu… - Physical Chemistry …, 2022 - pubs.rsc.org
NH2SO3H can directly participate in H2SO4–(CH3) 2NH-based cluster formation, and
thereby substantially enhance the cluster formation rate. Herein, the reaction mechanisms …
thereby substantially enhance the cluster formation rate. Herein, the reaction mechanisms …
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 …