Article
Chemistry, Organic
Steven M. Bachrach
JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Physical
Yuxuan Yao, Sandhiya Lakshmanan, Subha Pratihar, William L. Hase
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Editorial Material
Chemistry, Multidisciplinary
Jorge M. C. Marques, Emilio Martinez-Nunez, William L. Hase
FRONTIERS IN CHEMISTRY
(2020)
Article
Chemistry, Physical
Sumitra Godara, Anjali Radhakrishnan, Manikandan Paranjothy
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Physics, Atomic, Molecular & Chemical
Anchal Gahlaut, Manikandan Paranjothy
Summary: The study investigated the gas phase dissociation of glycolaldehyde using tandem mass spectrometry and theoretical calculations to understand the mechanism of the formose reaction. Simulation results showed that the reverse formose reaction primarily occurred via a non-statistical pathway, with ubiquitous intramolecular hydrogen transfer.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2021)
Article
Mathematics, Applied
Richa Rashmi, Komal Yadav, Upakarasamy Lourderaj, Manikandan Paranjothy
Summary: The study investigated the role of second-order saddle in the isomerization dynamics of guanidine, revealing a nonstatistical behavior with the energetically favorable second-order saddle pathway preferred over the traditional transition state pathway. Wavelet based analysis indicated the existence of regular dynamics and long-lived quasi-periodic trajectories in the phase space.
REGULAR & CHAOTIC DYNAMICS
(2021)
Article
Chemistry, Analytical
Ashok Kumar, Neelu Sharma, Akash Popat Gutal, Deepu Kumar, Pradeep Kumar, Manikandan Paranjothy, Mahesh Kumar
Summary: In this study, vertically aligned 2D SnS2 flakes were synthesized using chemical vapor deposition for highly selective and sensitive NO2 gas sensing. The sensor exhibited the highest response at 120 degrees C and 50 ppm of NO2 gas, but had poor recovery.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Physical
Richa Rashmi, Pankaj Kumar Yadav, Aniruddha Seal, Manikandan Paranjothy, Upakarasamy Lourderaj
Summary: Our recent study investigated the role of second-order saddle (SOS) and intramolecular vibrational energy redistribution (IVR) in the E-Z isomerization reaction of guanidine using ab initio chemical dynamics simulations. The majority of trajectories followed the traditional transition state pathways, while 15% of trajectories followed the SOS path. The dynamics exhibited strong non-statistical behavior, with the survival probabilities of reactants deviating significantly from those predicted by RRKM assumptions. Multiple resonance junctions were found, indicating the existence of regular dynamics and long-lived quasi-periodic trajectories associated with non-RRKM behavior.
Article
Chemistry, Physical
Manikandan Paranjothy
Summary: Aminohydroxymethylene is a highly reactive molecule that undergoes both fragmentations and intramolecular rearrangements, with the average lifetime of the intermediate isomers being only a few picoseconds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Organic
Steven M. Bachrach
Summary: This study reports a computational exploration of 42 isomeric compounds with 12 fused phenyl rings, identifying structures with different linking numbers and their stability compared to known infinitene. The energies of the structures are assessed based on macrocyclization energies, pi-stacking, and aromaticity. Examples of fused phenyl molecules with different linking numbers are shown, demonstrating the potential topological range of these molecules.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemical Research Methods
Himani Priya, Manikandan Paranjothy
Summary: This study investigates the dissociation chemistry of isoxazole and 3-methyl isoxazole using electronic structure theory calculations and chemical dynamics simulations. Nonstatistical shattering mechanism dominates the collision induced dissociation dynamics of these molecules.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Chemistry, Organic
Anshul Jain, Anitta Regina, Akanksha Kumari, Ranjan Patra, Manikandan Paranjothy, Nirmal K. Rana
Summary: Merrifield resin-anchored pyridines were prepared and used as reusable mediators for the trans-selective cascade synthesis of 2,3-dihydroindoles. The method involved the in situ formation of N-ylides followed by Michael substitution reactions. The simple pyridine also efficiently carried out the cascade reaction. The products were further converted into valuable compounds, and the supported pyridine was reused for multiple cycles. Density functional theory calculations confirmed the lower-energy trans-selectivity pathway.
Article
Chemistry, Multidisciplinary
Ashok Kumar, Akash Popat Gutal, Neelu Sharma, Deepu Kumar, Ge Zhang, Hyunah Kim, Pradeep Kumar, Manikandan Paranjothy, Mahesh Kumar, Michael S. Strano
Summary: Vacancy/defect and interlayer engineering are two important methods for enhancing gas sensing performance. SnS2 nanoflakes synthesized by the chemical vapor deposition method followed by nitrogen plasma treatment showed considerable improvement in NO2 sensing characteristics, with a high sensing response of around 264% toward 100 ppm NO2 at 120 degrees C. The enhanced response is attributed to the electronic interaction between NO2 molecules and the S vacancies on the surface of SnS2.
Article
Chemistry, Physical
Akash Gutal, Manikandan Paranjothy
Summary: Bimolecular nucleophilic substitution reactions, which have been investigated for more than a century, are currently being studied experimentally and theoretically due to their applicability and discovery of new features. The CN- + CH3I nucleophilic substitution reaction produces two isomeric products, NCCH3 and CNCH3 + I-, leading to the exploration of direct rebound dynamics and high internal energy excitation. However, previous estimations of isomer branching ratios were not directly obtained from experimental data but predicted through numerical simulations. This study conducted direct chemical dynamics simulations using density functional theory and semi-empirical potential energy surfaces, revealing different branching ratios and presenting detailed atomic level reaction mechanisms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Steven M. Bachrach, Henry S. Rzepa
CHEMICAL COMMUNICATIONS
(2020)
