Atomistic and computational modelling of catalytic reactions: catalytic conversion of light alkanes,
Biomass derivatives
Carbon dioxide to fuels and chemicals
Molecular Mechanism of Reversible Gas Adsorption and Selectivity in ZIF-90
Author: Bose, Rimita and Yacham, Ashok and Patra, Tarak K. and Varghese, Jithin John and Selvam, Parasuraman and Kaisare, Niket S.
Journal: Journal of Physical Chemistry C
Volume: 128
Page: 13207 – 13216
Year: 2024
Intermediate Transfer Rates and Solid-State Ion Exchange are Key Factors Determining the Bifunctionality of In2O3/HZSM-5 Tandem CO2 Hydrogenation Catalyst
Author: Mahnaz, Fatima and Mangalindan, Jasan Robey and Dharmalingam, Balaji C. and Vito, Jenna and Lin, Yu-Ting and Akbulut, Mustafa and Varghese, Jithin John and Shetty, Manish
Journal: ACS Sustainable Chemistry and Engineering
Volume: 12
Page: 5197 – 5210
Year: 2024
Understanding the impact of small vanadia clusters and their coverage effects on undoped and Ni-doped ceria nanorod supports on propane oxidative dehydrogenation
Author: Pushkar, Anoop P. and Varghese, Jithin John
Journal: Reaction Chemistry and Engineering
Volume: 9
Page: 2050 – 2065
Year: 2024
Mechanistic insights into C-O bond cleavage in erythritol during hydrodeoxygenation on an Ir-ReOx catalyst
Author: Rajan, Ajin and Varghese, Jithin John
Journal: Reaction Chemistry and Engineering
Year: 2024
Unraveling the Effect of Mo Dopant in Fe2O3 Catalyst for Selective Catalytic Reduction of Nitric Oxide with NH3
Author: Selvaraj, Tamilmani and Aghalayam, Preeti and Varghese, Jithin John
Journal: Industrial and Engineering Chemistry Research
Volume: 63
Page: 6591 – 6599
Year: 2024
The role of the metal core in the WOx inverse catalyst performance
Author: Varghese, Jithin John
Journal: Chem Catalysis
Volume: 3
Year: 2023
Unravelling the role of metal-metal oxide interfaces of Cu/ZnO/ZrO2/Al2O3 catalyst for methanol synthesis from CO2: Insights from experiments and DFT-based microkinetic modeling
Author: Dharmalingam, Balaji C. and Koushik V, Ajay and Mureddu, Mauro and Atzori, Luciano and Lai, Sarah and Pettinau, Alberto and Kaisare, Niket S. and Aghalayam, Preeti and Varghese, Jithin John
Journal: Applied Catalysis B: Environmental
Volume: 332
Year: 2023
Impact of solvent sulfolane in enhancing methanol selectivity during methane partial oxidation on Fe-ZSM5 catalyst with H2O2 as an oxidant
Author: Rengam, B. Sathya Sai and Venkatesh, Pushkala and Varghese, Jithin John
Journal: Reaction Chemistry and Engineering
Volume: 8
Page: 1260 – 1269
Year: 2023
Surface reactivity of VOx/CeO2 (1 1 1) and the impact of transition metal doping of CeO2 support on oxidative dehydrogenation of propane
Author: Pushkar, Anoop P. and Varghese, Jithin John
Journal: Journal of Catalysis
Volume: 425
Page: 372 – 385
Year: 2023
Towards selective glycerol hydrodeoxygenation to 1,3-propanediol with effective Pt-WOx catalyst design: Insights from first principles
Author: Rajan, Ajin and Varghese, Jithin John
Journal: Journal of Catalysis
Volume: 423
Page: 94 – 104
Year: 2023
Influence of Oxygen Vacancy and Dopant in NiO Catalysts on the Selective Catalytic Reduction of NO with NH3
Author: Selvaraj, Tamilmani and Aghalayam, Preeti and Varghese, Jithin John
Journal: Journal of Physical Chemistry C
Volume: 127
Page: 19468 – 19477
Year: 2023
Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling
Author: Rajan, Ajin and Pushkar, Anoop P. and Dharmalingam, Balaji C. and Varghese, Jithin John
Journal: iScience
Volume: 26
Year: 2023
Impact of surface-active site heterogeneity and surface hydroxylation in Ni doped ceria catalysts on oxidative dehydrogenation of propane
Author: Pushkar, Anoop P and Varghese, Jithin John
Journal: Journal of Catalysis
Volume: 413
Page: 681 – 691
Year: 2022
Crystallographic and computational investigations of structural properties in phenyl and methoxy‑phenyl substituted 1,4 dihydropyridine derivatives
Author: Ethiraj, Jayashree and Ajin, R. and Sankaranarayanan, R.K. and Sekar, Ranjith and Veeman, Dhinakaran and Nanjan, Moola Joghee and Varghese, Jithin John
Journal: Journal of Molecular Structure
Volume: 1254
Year: 2022
Assembly of two-dimensional metal organic framework superstructures via solvent-mediated oriented attachment
Author: Jose, Nicholas A. and Varghese, Jithin John and Mushrif, Samir H. and Zeng, Hua Chun and Lapkin, Alexei A.
Journal: Journal of Physical Chemistry C
Volume: 125
Page: 22837 – 22847
Year: 2021
Scalable synthesis of two-dimensional metal organic frameworks and insights into solvent-guided oriented attachment
Author: Jose, Nicholas A. and Varghese, Jithin John and Mushrif, Samir H. and Zeng, Hua Chun and Lapkin, Alexei A.
Adsorption of hydrogen and carbon dioxide in zeolitic imidazolate framework structure with SOD topology: experimental and modelling studies
Author: Bose, Rimita and Ethiraj, Jayashree and Sridhar, Palla and Varghese, Jithin J. and Kaisare, Niket S. and Selvam, Parasuraman
Journal: Adsorption
Volume: 26
Page: 1027 – 1038
Year: 2020
Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: A review
Author: Varghese, Jithin John and Mushrif, Samir H.
Journal: Reaction Chemistry and Engineering
Volume: 4
Page: 165 – 206
Year: 2019
Computational design of catalysts for bio-waste upgrading
Author: Varghese, Jithin John
Journal: Current Opinion in Chemical Engineering
Volume: 26
Page: 20 – 27
Year: 2019
Synergistic Contribution of the Acidic Metal Oxide-Metal Couple and Solvent Environment in the Selective Hydrogenolysis of Glycerol: A Combined Experimental and Computational Study Using ReO x -Ir as the Catalyst
Author: Varghese, Jithin John and Cao, Liwei and Robertson, Christopher and Yang, Yanhui and Gladden, Lynn F. and Lapkin, Alexei A. and Mushrif, Samir H.
Journal: ACS Catalysis
Volume: 9
Page: 485 – 503
Year: 2019
First-principles investigation of the coupling-induced dissociation of methane and its transformation to ethane and ethylene
Author: Varghese, Jithin John and Saravanan, Bharathi and Vach, Holger and Peslherbe, Gilles H. and Mushrif, Samir H.
Journal: Chemical Physics Letters
Volume: 708
Page: 21 – 27
Year: 2018
Unraveling the mechanism of the oxidation of glycerol to dicarboxylic acids over a sonochemically synthesized copper oxide catalyst
Author: Amaniampong, Prince N. and Trinh, Quang Thang and Varghese, Jithin John and Behling, Ronan and Valange, Sabine and Mushrif, Samir H. and Jérôme, Francois
Journal: Green Chemistry
Volume: 20
Page: 2730 – 2741
Year: 2018
Insights into the C-H Bond Activation on NiO Surfaces: The Role of Nickel and Oxygen Vacancies and of Low Valent Dopants on the Reactivity and Energetics
Author: Varghese, Jithin John and Mushrif, Samir H.
Journal: Journal of Physical Chemistry C
Volume: 121
Page: 17969 – 17981
Year: 2017
Influence of Hubbard U parameter in simulating adsorption and reactivity on CuO: Combined theoretical and experimental study
Author: Bhola, Kartavya and Varghese, Jithin John and Dapeng, Liu and Liu, Yan and Mushrif, Samir H.
Journal: Journal of Physical Chemistry C
Volume: 121
Page: 21343 – 21353
Year: 2017
Insights into the synergistic role of metal-lattice oxygen site pairs in four-centered C-H bond activation of methane: The case of CuO
Author: Varghese, Jithin John and Trinh, Quang Thang and Mushrif, Samir H.
Journal: Catalysis Science and Technology
Volume: 6
Page: 3984 – 3996
Year: 2016
Solvation dynamics and energetics of intramolecular hydride transfer reactions in biomass conversion
Author: Mushrif, Samir H. and Varghese, Jithin J. and Krishnamurthy, Chethana B.
Journal: Physical chemistry chemical physics : PCCP
Volume: 17
Page: 4961 – 4969
Year: 2015
First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects
Author: Varghese, Jithin J. and Mushrif, Samir H.
Journal: Journal of Chemical Physics
Volume: 142
Year: 2015
Insights into the Cr(iii) catalyzed isomerization mechanism of glucose to fructose in the presence of water using ab initio molecular dynamics
Author: Mushrif, Samir H. and Varghese, Jithin J. and Vlachos, Dionisios G.
