Dr Brijesh Kumar Mishra holds a PhD in Chemistry and MSc (int) from IIT Kanpur, India. His PhD research focused on the use of various quantum chemical methods for investigating weak interactions between aromatic moieties. Dr Mishra worked as a post-doctoral scientist at EPFL, Switzerland, in the Environmental Chemistry Laboratory, where he was engaged in several projects, including modeling the formation mechanism of NDMA (a carcinogenic compound) during ozonation of drinking water. Subsequently, he joined the Drug-Design Lab at Umeå University, Sweden as a post-doctoral researcher, where his work focused primarily on investigating weak interactions in protein-ligand systems. Prior to joining Krea University, Dr Mishra worked as an Assistant Professor in Chemistry at IIIT-B Bangalore for six years. He also contributed to a large bilateral STEM project between the governments of India and Myanmar — the establishment of the Myanmar Institute of Information Technology (MIIT), Mandalay, Myanmar. At MIIT, he was involved in capacity building through faculty training, curriculum development and teaching. During his tenure at IIIT-B, he received two project grants from SERB, Government of India. He has authored over 30 publications in various international and national journals.
1) Quantum Chemistry
2) Computational Chemistry
3) Weak interaction in Chemical/Biological Systems
4) Machine Learning
5) Drug-Design
- Prediction of Interaction Energy for Rare Gas Dimers using Machine Learning Approaches. Pavan Perepu, Brijesh Kumar Mishra, Aditya Panda, J. Chem. Sci. (2023) 135:12, https://doi.org/10.1007/s12039-023-02131-y
- Improved Estimates of Host-Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations. Arti Saroj, Venkatnarayan Ramanathan, Brijesh Kumar Mishra, Aditya N. Panda, N. Sathyamurthy, Chem. Phys. Chem. doi.org/10.1002/ cphc.202200413, 2022
- Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC(2). S Kesari, Brijesh Kumar Mishra, AN Panda, Chemical Physics Letters 791, 139383, 2022
- Disruptive influence of the host cage C60 on the guest He–H+ bond and bonding in H3+ Kousik Giri, Brijesh Kumar Mishra, N. Sathyamurthy, Journal of the Indian Chemical Society. 100101, 98, 2021
- Effect of confinement on ammonia inversion. Subhasish Mallick, Brijesh Kumar Mishra, Pradeep Kumar, and N. Sathyamurthy. Eur. Phys. J. D 75:113, 2021
- Physical Mechanisms Governing Substituent Effects on Arene‒Arene Interactions in a Protein Milieu. Andersson, D.; Mishra, K. B.; Forsgren, N.; Ekström, F.; Linusson, A., The Journal of Physical Chemistry B, 124, 6529, 2020
- Modelling Multi-Walled Carbon Nanotubes — From Quantum Mechanical Calculations to Mechanical Analogues (Book Chapter). BK Mishra, B Ashok. CRC Press/Taylor and Francis Group, 2020, eBook ISBN 9780429298011
- Effect of ammonia and formic acid on the CH3O• + O2 reaction: a quantum chemical investigation. A Kumar, S Mallick, Brijesh Kumar Mishra, P Kumar, Physical Chemistry Chemical Physics, 22, 2405, 2020
- Effect of confinement on structure, energy and vibrational spectra of (HF)n, n = 1–4. P.R. Remya, Brijesh Kumar Mishra, C.N. Ramachandran, N. Sathyamurthy, Chem. Phys. Lett., 733, 136670, 2019
- Influence of Water on the CH3O• + O2→ CH2O+ HO•2 Reaction. S Mallick, A Kumar, Brijesh Kumar Mishra, P Kumar, Physical Chemistry Chemical Physics, 21, 15734, 2019
- Influence of stacking on the ground and excited states of 2-aminopyridine. A Gupta, Brijesh Kumar Mishra, N Sathyamurthy, Computational and Theoretical Chemistry 1148, 60, 2019
- Electron transport through double-walled carbon nanotube quantum dots. S Srivastava, Brijesh Kumar Mishra, Journal of Nanoparticle Research 20 (11), 295, 2018
- Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation. SVK Panneer, MK Ravva, Brijesh Kumar Mishra, V Subramanian, N Sathyamurthy, Journal of molecular modeling 24 (9), 258, 2018
- Coaxial carbon nanotubes: from springs to ratchet wheels and nanobearings. Brijesh Kumar Mishra, B Ashok, Materials Research Express 5 (7), 075023, 2018
- Substituents’ influence on the C–H···π interaction in the T-shaped benzene dimer. BK Mishra, R Venkatnarayan, Theoretical Chemistry Accounts 137 (5), 72, 2018
- The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase–Ligand Complexes. L Berg, BK Mishra, CD Andersson, F Ekström, A Linusson, Chemistry–A European Journal 22 (8), 2672, 2016
- Computational Chemistry Investigation of the Bromide-Catalyzed Formation of NDMA From N, N-Dimethylsulfamide During Ozonation. D Trogolo, Brijesh Kumar Mishra, MB Heeb, U Von Gunten, J. S. Arey Disinfection By-products in Drinking Water 352, 262, 2015
- The influence of sugar–phosphate backbone on the stacking interaction in B-DNA helix formation. S Mittal, Brijesh Kumar Mishra, N Sathyamurthy. Current Science, 1126-1131, 2015
- Molecular Mechanism of NDMA Formation from N,N-Dimethylsulfamide During Ozonation: Quantum Chemical Insights into a Bromide-Catalyzed Pathway. D Trogolo, Brijesh Kumar Mishra, MB Heeb, U von Gunten, J.S. Arey. Environmental science & technology 49 (7), 4163, 2015
- Interaction of rare gas dimers in the confines of a carbon nanotube. P Kumar, CN Ramachandran, Brijesh Kumar Mishra, N Sathyamurthy, Chemical Physics Letters 618, 42-45, 2015
- C–H··· π Interactions and the Nature of the Donor Carbon Atom. Brijesh Kumar Mishra, MM Deshmukh, R Venkatnarayan, The Journal of organic chemistry 79 (18), 8599, 2014
- Stabilization of the C 20 cage by encapsulation of H + and He 2+ ions. RPSA Kumar, S Dev, Brijesh Kumar Mishra, N Sathyamurthy. Current Science, 1255-1259, 2014
- Density functional theoretic studies of host–guest interaction in gas hydrates. P Kumar, Brijesh Kumar Mishra, N Sathyamurthy, Computational and Theoretical Chemistry 1029, 26-32, 2014
- On the use of electronic descriptors for QSAR modelling of PCDDs, PCDFs and dioxin-like PCBs. M Larsson, Brijesh Kumar Mishra, M Tysklind, A Linusson, PL Andersson, SAR and QSAR in Environmental Research 24 (6), 461-479, 2013
- Influence of the substituents on the CH… π interaction: benzene– methane complex. S Karthikeyan, V Ramanathan, Brijesh Kumar Mishra, The Journal of Physical Chemistry A 117 (30), 6687-6694, 2013
- CH… π and π… π interaction in benzene–acetylene clusters. M Majumder, BK Mishra, N Sathyamurthy, Chemical Physics Letters 557, 59-65, 2013
- Tuning the C–H··· π interaction by different substitutions in benzene– acetylene complexes. Brijesh Kumar Mishra, S Karthikeyan, V Ramanathan, Journal of chemical theory and computation 8 (6), 1935-1942, 2012
- Density functional studies of endosulfan and its interaction with glycine and GABA. C. N. Ramachandran, Brijesh Kumar Mishra, A. K. Tiwari, Journal of Chemical Sciences 124 (1), 203-207, 2012
- Germanium Encaged Fullerene-Synthesis, Extraction, Theoretical Calculation and Their Possible Application. Debmalya Roy, B. Shastri, C. N. Ramachandran, Brijesh Kumar Mishra, K. Mukhopadhyay, N. Sathyamurthy, K. U. Bhasker Rao. Book chapter, page 151, Nova publishers, New York, 2012
- “Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach. AP Rahalkar, Brijesh Kumar Mishra, V Ramanathan, SR Gadre, Theoretical Chemistry Accounts 130 (2-3), 491-500, 2011
- Stacking and spreading interaction in N-heteroaromatic systems. Brijesh Kumar Mishra, J. S. Arey, N Sathyamurthy, The Journal of Physical Chemistry A 114 (36), 9606-9616, 2010
- Cation–π interaction: to stack or to spread. Brijesh Kumar Mishra, VK Bajpai, V Ramanathan, SR Gadre, N Sathyamurthy. Molecular Physics 106 (12-13), 1557-1566, 2008
- Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals. A Gupta, RP Singh, VB Singh, Brijesh Kumar Mishra, N Sathyamurthy, Journal of Chemical Sciences 119 (5), 457-465, 2007
- van der Waals complexes of small molecules with benzenoid rings: influence of multipole moments on their mutual orientation. Brijesh Kumar Mishra, N Sathyamurthy, The Journal of Physical Chemistry A 111 (11), 2139-2147, 2007
- Stacking interaction in pyrazine dimer. Brijesh Kumar Mishra, N. Sathyamurthy, Journal of Theoretical and Computational Chemistry 5 (03), 609-619, 2006
- β-phenyl quenching of triplet excited ketones: How critical is the geometry for deactivation? S Samanta, Brijesh Kumar Mishra, TCS Pace, N Sathyamurthy, C Bohne, JN Moorthy, The Journal of organic chemistry 71 (12), 4453-4459, 2006
- π− π Interaction in Pyridine. Brijesh Kumar Mishra, N Sathyamurthy, The Journal of Physical Chemistry A Letters 109 (1), 6-8, 2005
Accepted for publication:
38. Effect of Fluorine Substitution on Absorption and Emission Properties of Figure-eight-shaped [5]Helicene Dimer : A Computational Study at RI-MP2/RI-ADC(2) Level. Google Scholar Page: https://scholar.google.com/citations?user=KyeTMwUAAAAJ&hl=en
1) Data Analytics
2) Physics for Chemists
3) Atoms, Molecules and Elements
4) Quantum Computing
5) Computational Chemistry Lab
