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Effect of methyl substituents in the reactivity of methylxanthines.
Coquis C, Richaud A, Méndez F. Coquis C, et al. J Mol Model. 2018 Nov 3;24(12):331. doi: 10.1007/s00894-018-3857-7. J Mol Model. 2018. PMID: 30392139
The result is in agreement with the maximum hardness principle (MHP) that states, "at equilibrium, chemical systems are as hard as possible" (Pearson, R.G., J. Chem. Educ., 1987, 64, 561-567, and Parr R.G., Chattaraj P.K., J. Am. Chem. Soc. 1991, 113, 1854-18 …
The result is in agreement with the maximum hardness principle (MHP) that states, "at equilibrium, chemical systems are as hard as possible" …
Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines.
Morales-Bayuelo A, Sánchez-Márquez J. Morales-Bayuelo A, et al. J Mol Model. 2022 Apr 9;28(5):116. doi: 10.1007/s00894-022-05077-z. J Mol Model. 2022. PMID: 35397020
According to P.K. Chattaraj. J Phys Chem A 2001, 105, 511-513 "the maximum Fukui function site is the best for the frontier-controlled soft-soft reactions whereas for the charge-controlled hard-hard interactions the preferred site is associated with the maxim …
According to P.K. Chattaraj. J Phys Chem A 2001, 105, 511-513 "the maximum Fukui function site is the best for the fron …
Multiphilic descriptor for chemical reactivity and selectivity.
Padmanabhan J, Parthasarathi R, Elango M, Subramanian V, Krishnamoorthy BS, Gutierrez-Oliva S, Toro-Labbé A, Roy DR, Chattaraj PK. Padmanabhan J, et al. J Phys Chem A. 2007 Sep 20;111(37):9130-8. doi: 10.1021/jp0718909. Epub 2007 Aug 23. J Phys Chem A. 2007. PMID: 17715901
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. ...A 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (omega(k)+) a …
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J …
High-temperature superconductivity as viewed from the maximum hardness principle.
Grochala W, Derzsi M. Grochala W, et al. J Mol Model. 2018 Aug 14;24(9):233. doi: 10.1007/s00894-018-3777-6. J Mol Model. 2018. PMID: 30109441 Free PMC article.
The Maximum Hardness Principle - and its reformulation by Chattaraj as the Minimum Polarizability Principle - is an immensely useful concept which works in support of a chemical intuition. ...It is suggested that the high-temperature oxocuprate superconductors as well as t …
The Maximum Hardness Principle - and its reformulation by Chattaraj as the Minimum Polarizability Principle - is an immensely useful …
Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.
Chattaraj PK, Ayers PW, Melin J. Chattaraj PK, et al. Phys Chem Chem Phys. 2007 Aug 7;9(29):3853-6. doi: 10.1039/b705742c. Epub 2007 Jun 25. Phys Chem Chem Phys. 2007. PMID: 17637976
This extends the previous work of the authors, which treated only the "double hard/soft exchange" reaction [P. K. Chattaraj and P. W. Ayers, J. Chem. Phys., 2005, 123, 086101]. ...
This extends the previous work of the authors, which treated only the "double hard/soft exchange" reaction [P. K. Chattaraj …
Carbo-cages: a computational study.
Azpiroz JM, Islas R, Moreno D, Fernández-Herrera MA, Pan S, Chattaraj PK, Martínez-Guajardo G, Ugalde JM, Merino G. Azpiroz JM, et al. J Org Chem. 2014 Jun 20;79(12):5463-70. doi: 10.1021/jo500488c. Epub 2014 Jun 4. J Org Chem. 2014. PMID: 24845631
Finally, Born-Oppenheimer molecular dynamics simulations at 900 K do not show any drastic structural changes up to 10 ps. In the particular case of a carbo-prismane, no structural change is perceived until 2400 K. ...
Finally, Born-Oppenheimer molecular dynamics simulations at 900 K do not show any drastic structural changes up to 10 ps. In the part …
Ring currents in polycyclic sodium clusters.
Radenković S, Bultinck P. Radenković S, et al. J Phys Chem A. 2011 Nov 17;115(45):12493-502. doi: 10.1021/jp2020947. Epub 2011 May 10. J Phys Chem A. 2011. PMID: 21557555
In the recent work by Khatua et al. (Khatua, S.; Roy, D. R.; Bultinck, P.; Bhattacharjee, M.; Chattaraj, P. K. Phys. Chem. Chem. Phys.2008, 10, 2461-2474) the synthesis and structure of a fac-trioxo molybdenum metalloligand and its sodium complex conta …
In the recent work by Khatua et al. (Khatua, S.; Roy, D. R.; Bultinck, P.; Bhattacharjee, M.; Chattaraj, P. K. P …
Exploring the Knowledge Regarding Mucormycosis and Its Management Among a Cohort of Dental Undergraduates in India: A Cross-Sectional Survey.
K PDL, N S, C B, S S, M P, Chattaraj A. K PDL, et al. Cureus. 2023 May 12;15(5):e38918. doi: 10.7759/cureus.38918. eCollection 2023 May. Cureus. 2023. PMID: 37309347 Free PMC article.
Comparison of the same based on the college type showed significant differences for only clinical features, diagnosis (p=0.002), and management (p=0.035) whereas no significance was seen for gender. ...
Comparison of the same based on the college type showed significant differences for only clinical features, diagnosis (p=0.002), and …
The improved survival rate and cost-effectiveness of a 7-day continuous subcutaneous insulin infusion set.
Kwa T, Zhang G, Shepard K, Wherry K, Chattaraj S. Kwa T, et al. J Med Econ. 2021 Jan-Dec;24(1):837-845. doi: 10.1080/13696998.2021.1945784. J Med Econ. 2021. PMID: 34154504 Free article.
AIMS: The purpose of this article is to compare the insulin cost-savings of the Medtronic Extended Infusion Set (or EIS, a.k.a. Extended Wear Infusion Set) designed and labeled for up to 7-day use with rapid-acting insulins to the current standard of care, 2- to 3-day infu …
AIMS: The purpose of this article is to compare the insulin cost-savings of the Medtronic Extended Infusion Set (or EIS, a.k.a. Exten …
14 results