プロフィール詳細

プロジェクトを作成

★★★★★

☆☆☆☆☆

★★★★★

☆☆☆☆☆

Dr. Manoj Kumar K.に依頼

India

Experienced Postdoctoral Researcher | University of Stuttgart & Weizmann Institute of Science | Chemistry Educator

プロフィール概要

Computational Chemist | Educator | Researcher With a robust background in computational chemistry, I have had the privilege of conducting advanced research at esteemed institutions, including the University of Stuttgart (Germany) and the Weizmann Institute of Science (Israel). My work has primarily focused on DFT, Double-Hybrid DFT, Ab Initio, molecular dynamics simulations, quantum chemistry, material design, Catalyst, leading to the publication of over 50 peer-reviewed articles in renowned scientific journals. I bring a strong research portfolio and a deep commitment to advancing science. I’m equally passionate about teaching and mentorship, aiming to create engaging, supportive environments for students and early-career researchers. I am now seeking a challenging and impactful academic role, where I can contribute through research, teaching, and collaboration—continuing to explore the fascinating intersections of theory, computation, and real-world chemistry. Let’s connect!

専門分野

• ☆ Inorganic Chemistry
• ☆ Computational Chemistry
• ☆ Physical Organic Chemistry
• ☆ Teacher Education
• ☆ Technical & Scientific Writing
• ☆ Manuscript & Journal Article Writing
• ☆ Textbook Content Writing
• ☆ Science Communication

サービス

• Writing

Writing Creative Writing, Audio Transcription, General Proofreading & Editing

職務経験

Post Doc Fellow

Universität Stuttgart

5月 2018 - 現在

Intern

Weizmann Institute of Science

3月 2017 - 11月 2017

Post Doctoral Fellow

Weizmann Institute of Science

3月 2013 - 3月 2017

学歴

Ph.D. (CSIR-Central Salt and Marine Chemicals Research Institute)

Maharaja Krishnakumarsinhji Bhavnagar University

7月 2008 - 3月 2013

M.Phil. (Department of Chemistry)

Awadhesh Pratap Singh University

7月 2006 - 6月 2007

M.Sc. (Department of Chemistry)

University of Allahabad

7月 2002 - 6月 2004

B.Sc.

University of Allahabad

7月 1997 - 6月 2000

認定資格

• 認定資格の詳細は未入力です。

出版物

JOURNAL ARTICLE

(2020). Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst . Organometallics.

Kesharwani, M.K., Manna, D., Sylvetsky, N., Martin, J.M.L.(2018). The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation . Journal of Physical Chemistry A. 122. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2184-2197.

Kesharwani, M.K., Karton, A., Sylvetsky, N., Martin, J.M.L.(2018). The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit . Australian Journal of Chemistry. 71. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 238-248.

Kesharwani, M.K., Sylvetsky, N., Köhn, A., Tew, D.P., Martin, J.M.L.(2018). Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? the case of atomization energies . Journal of Chemical Physics. 149. (15).

Manna, D., Kesharwani, M.K., Sylvetsky, N., Martin, J.M.L.(2017). Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets . Journal of Chemical Theory and Computation. 13. (7). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3136-3152.

Kumar, A., Capua, E., Kesharwani, M.K., Martin, J.M.L., Sitbon, E., Waldeck, D.H., Naaman, R.(2017). Chirality-induced spin polarization places symmetry constraints on biomolecular interactions . Proceedings of the National Academy of Sciences of the United States of America. 114. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2474-2478.

Sylvetsky, N., Kesharwani, M.K., Martin, J.M.L.(2017). The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes . Journal of Chemical Physics. 147. (13).

Brauer, B., Kesharwani, M.K., Kozuch, S., Martin, J.M.L.(2016). The S66x8 benchmark for noncovalent interactions revisited: Explicitly correlated: Ab initio methods and density functional theory . Physical Chemistry Chemical Physics. 18. (31). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 20905-20925.

Kesharwani, M.K., Karton, A., Martin, J.M.L.(2016). Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods . Journal of Chemical Theory and Computation. 12. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 444-454.

Liakos, D.G., Sparta, M., Kesharwani, M.K., Martin, J.M.L., Neese, F.(2015). Exploring the accuracy limits of local pair natural orbital coupled-cluster theory . Journal of Chemical Theory and Computation. 11. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1525-1539.

Kesharwani, M.K., Kozuch, S., Martin, J.M.L.(2015). Comment on "doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)] . Journal of Chemical Physics. 143. (18).

Chandar, N.B., Lo, R., Kesharwani, M.K., Ganguly, B.(2015). In silico study on aging and reactivation processes of tabun conjugated AChE . MedChemComm. 6. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 871-878.

Kesharwani, M.K., Brauer, B., Martin, J.M.L.(2015). Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): Can anharmonic force fields be avoided? . Journal of Physical Chemistry A. 119. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1701-1714.

Peterson, K.A., Kesharwani, M.K., Martin, J.M.L.(2015). The cc-pV5Z-F12 basis set: Reaching the basis set limit in explicitly correlated calculations . Molecular Physics. 113. (13-14). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1551-1558.

Gunupuru, R., Kesharwani, M.K., Chakraborty, A., Ganguly, B., Paul, P.(2014). Dipicrylamine as a colorimetric sensor for anions: Experimental and computational study . RSC Advances. 4. (95). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 53273-53281.

Martin, J.M.L., Kesharwani, M.K.(2014). Assessment of CCSD(T)-F12 approximations and basis sets for harmonic vibrational frequencies . Journal of Chemical Theory and Computation. 10. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2085-2090.

Sahu, D., Kesharwani, M.K., Ganguly, B.(2014). Origin of reversal of stereoselectivity for [4+2] cycloaddition reaction between cyclopentadiene and methyl methacrylate in the presence of the chloroloaluminate ionic liquid (1-ethyl-3-methyl-imidazolium chloride): In silico studies . Canadian Journal of Chemistry. 92. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 862-867.

Kesharwani, M.K., Martin, J.M.L.(2014). Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods . Theoretical Chemistry Accounts. 133. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1-14.

Agarwalla, H., Jana, K., Maity, A., Kesharwani, M.K., Ganguly, B., Das, A.(2014). Hydrogen bonding interaction between active methylene hydrogen atoms and an anion as a binding motif for anion recognition: Experimental studies and theoretical rationalization . Journal of Physical Chemistry A. 118. (14). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2656-2666.

Brauer, B., Kesharwani, M.K., Martin, J.M.L.(2014). Some observations on counterpoise corrections for explicitly correlated calculations on noncovalent interactions . Journal of Chemical Theory and Computation. 10. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3791-3799.

Karton, A., Yu, L.-J., Kesharwani, M.K., Martin, J.M.L.(2014). Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories . Theoretical Chemistry Accounts. 133. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1-15.

Lo, R., Chandar, N.B., Kesharwani, M.K., Jain, A., Ganguly, B.(2013). In silico studies in probing the role of kinetic and structural effects of different drugs for the reactivation of tabun-inhibited AChE . PLoS ONE. 8. (12).

Kesharwani, M.K., Sahu, D., Desai, K., Ganguly, B.(2013). In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects . Theoretical Chemistry Accounts. 132. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1-8.

Bhattacharya, R., Kesharwani, M.K., Manna, C., Ganguly, B., Pathak, T.(2013). Influence of steric bulk around the vinyl sulfone bond on the reaction patterns of vinyl sulfone-modified carbohydrates. An experimental and theoretical investigation . Journal of the Indian Chemical Society. 90. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1643-1650.

Ganguly, B., Kesharwani, M.K., Basarić, N., Suresh, E., Biswas, A.K., Mlinarić-Majerski, K.(2013). Conformational preference of glycinamide in solution: An answer derived from combined experimental and computational studies . Journal of Molecular Graphics and Modelling. 46. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 52-58.

Mandal, A.K., Suresh, M., Kesharwani, M.K., Gangopadhyay, M., Agrawal, M., Boricha, V.P., Ganguly, B., Das, A.(2013). Molecular interactions, proton exchange, and photoinduced processes prompted by an inclusion process and a [2]pseudorotaxane formation . Journal of Organic Chemistry. 78. (18). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 9004-9012.

Mahato, P., Saha, S., Suresh, E., Di Liddo, R., Parnigotto, P.P., Conconi, M.T., Kesharwani, M.K., Ganguly, B., Das, A.(2012). Ratiometric detection of Cr ³⁺ and Hg ²⁺ by a naphthalimide-rhodamine based fluorescent probe . Inorganic Chemistry. 51. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1769-1777.

Kesharwani, M.K., Bandyopadhyay, T., Ganguly, B.(2012). Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: A computational study . Theoretical Chemistry Accounts. 131. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1-9.

Lo, R., Singh, A., Kesharwani, M.K., Ganguly, B.(2012). Rational design of a new class of polycyclic organic bases bearing two superbasic sites and their applications in the CO<inf>2</inf> capture and activation process . Chemical Communications. 48. (47). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 5865-5867.

Das, P., Kesharwani, M.K., Mandal, A.K., Suresh, E., Ganguly, B., Das, A.(2012). An alternative approach: A highly selective dual responding fluoride sensor having active methylene group as binding site . Organic and Biomolecular Chemistry. 10. (11). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2263-2271.

Kesharwani, M.K., Ganguly, B.(2012). In silico studies toward the recognition of fluoride ion by substituted borazines . Journal of Molecular Graphics and Modelling. 38. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 363-368.

Suresh, M., Mandal, A.K., Kesharwani, M.K., Adarsh, N.N., Ganguly, B., Kanaparthi, R.K., Samanta, A., Das, A.(2011). Folding and unfolding movements in a [2]pseudorotaxane . Journal of Organic Chemistry. 76. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 138-144.

Das, P., Mandal, A.K., Kesharwani, M.K., Suresh, E., Ganguly, B., Das, A.(2011). Receptor design and extraction of inorganic fluoride ion from aqueous medium . Chemical Communications. 47. (26). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 7398-7400.

Ganguly, B., Kesharwani, M.K., Matković, M., Basarić, N., Singh, A., Mlinarić-Majerski, K.(2011). Hydrolysis and retro-aldol cleavage of ethyl threo-2-(1-adamantyl)-3- hydroxybutyrate: Competing reactions . Journal of Physical Organic Chemistry. 24. (7). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 578-587.

Das, P., Ghosh, A., Kesharwani, M.K., Ramu, V., Ganguly, B., Das, A.(2011). Zn^II-2,2′:6′,2″-terpyridine-based complex as fluorescent chemosensor for PPi, AMP and ADP . European Journal of Inorganic Chemistry. (20). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3050-3058.

Kesharwani, M.K., Ganguly, B.(2011). Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study . Journal of Computational Chemistry. 32. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2170-2176.

Kesharwani, M.K., Suresh, M., Das, A., Ganguly, B.(2011). Borazine as a sensor for fluoride ion: A computational and experimental study . Tetrahedron Letters. 52. (28). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3636-3639.

Kesharwani, M.K., Thiel, W., Ganguly, B.(2010). Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: A computational study . Journal of Physical Chemistry A. 114. (39). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 10684-10693.

Alešković, M., Basarić, N., Mlinarić-Majerski, K., Molčanov, K., Kojić-Prodić, B., Kesharwani, M.K., Ganguly, B.(2010). Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors . Tetrahedron. 66. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1689-1698.

Bhattacharya, R., Kesharwani, M.K., Manna, C., Ganguly, B., Suresh, C.G., Pathak, T.(2010). An experimental and theoretical study on the remarkable influence of protecting groups on the selectivity of addition of amines to vinyl sulfone-modified hex-2-enopyranosides . Journal of Organic Chemistry. 75. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 303-314.

Kesharwani, M.K., Khan, M.A.S., Bandyopadhyay, T., Ganguly, B.(2010). Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with simple and α-nucleophiles: A DFT study . Theoretical Chemistry Accounts. 127. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 39-47.

Khan, M.A.S., Kesharwani, M.K., Bandyopadhyay, T., Ganguly, B.(2010). Remarkable effect of hydroxylamine anion towards the solvolysis of sarin: A DFT study . Journal of Molecular Structure: THEOCHEM. 944. (1-3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 132-136.

Kesharwani, M.K., Ganguly, B., Das, A., Bandyopadhyay, T.(2010). Differential binding of bispyridinium oxime drugs with acetylcholinesterase . Acta Pharmacologica Sinica. 31. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 313-328.

Singh, A., Kesharwani, M.K., Ganguly, B.(2009). Influence of formamide on the crystal habit of LiF, NaCl, and KI: A DFT and aqueous solvent model study . Crystal Growth and Design. 9. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 77-81.

Khan, M.A.S., Kesharwani, M.K., Bandyopadhyay, T., Ganguly, B.(2009). Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study . Journal of Molecular Graphics and Modelling. 28. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 177-182.

Kesharwani, M.K., Ganguly, B.(2009). Solvent effects on the stereoselectivity of reaction of methyl acrylate, methyl methacrylate and methyl trans-crotonate with cyclopentadiene: A computational study . Croatica Chemica Acta. 82. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 291-298.

Patel, R.N., Kesharwani, M.K., Singh, A., Patel, D.K., Choudhary, M.(2008). Syntheses, structures and electrochemical properties of complexes of nickel(II) with triethylenetetramine and bidentate nitrogen donor co-ligands . Transition Metal Chemistry. 33. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 733-738.

Dadwal, M., Kesharwani, M.K., Danayak, V., Ganguly, B., Mobin, S.M., Muruganantham, R., Namboothiri, I.N.N.(2008). Synthetic and theoretical investigations on the construction of oxanorbornenes by a Michael addition and intramolecular Diels-Alder furan reaction . European Journal of Organic Chemistry. (36). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 6106-6118.

CONFERENCE PAPER

Sylvetsky, N., Kesharwani, M.K., Martin, J.M.L.(2017). MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS) . AIP Conference Proceedings. 1906.

Kesharwani, M.K., Sylvetsky, N., Martin, J.M.L.(2017). Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations . AIP Conference Proceedings. 1906.