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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" …
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 …
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 …
Investigation on the Mechanisms of Synchronous Interaction of K(3)Cit with Melamine and Uric Acid That Avoids the Formation of Large Clusters.
Chattaraj KG, Paul S. Chattaraj KG, et al. J Chem Inf Model. 2020 Oct 26;60(10):4827-4844. doi: 10.1021/acs.jcim.0c00384. Epub 2020 Sep 1. J Chem Inf Model. 2020. PMID: 32786693
The strength of interaction follows the order UA-K(3)Cit > Mel-K(3)Cit > Mel-UA, thus clearly demonstrating the instability caused by upsetting the pi-stacking of UA and hydrogen bonding of Mel-UA simultaneously. ...The dynamic property (dimer existence autoco …
The strength of interaction follows the order UA-K(3)Cit > Mel-K(3)Cit > Mel-UA, thus clearly demonstrating the instabil …
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
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 …
Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10- Clusters (M=Nb, Ta).
Pan S, Kar S, Saha R, Osorio E, Zarate X, Zhao L, Merino G, Chattaraj PK. Pan S, et al. Chemistry. 2018 Mar 7;24(14):3590-3598. doi: 10.1002/chem.201705790. Epub 2018 Feb 12. Chemistry. 2018. PMID: 29226483
While in the singly Ng bound analogue, the Ng binding enthalpy H(b) at 298 K ranges from 2.5 to 10.6 kcal mol(-1) , in doubly Ng bound cases it becomes very low for the Ng(2) MB(10)(-) Ng+NgMB(10)(-) dissociation channel, except for the case of Rn, for which the correspond …
While in the singly Ng bound analogue, the Ng binding enthalpy H(b) at 298 K ranges from 2.5 to 10.6 kcal mol(-1) , in doubly Ng boun …
Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution from a Unified Theoretical and Experimental Approach.
Chattaraj KG, Paul S. Chattaraj KG, et al. J Chem Inf Model. 2018 Aug 27;58(8):1610-1624. doi: 10.1021/acs.jcim.8b00231. Epub 2018 Aug 8. J Chem Inf Model. 2018. PMID: 30040417
Our results are well validated by the experimental findings (Chapman, R. P.; Averell, P. R.; Harris, R. R. Solubility of Melamine in Water. ...Study of the Structural and Spectral Characteristics of C(3)N(3)(NH(2))(3)(n = 1-4) Clusters. J. Phys. Chem. A 2013, 117, 1 …
Our results are well validated by the experimental findings (Chapman, R. P.; Averell, P. R.; Harris, R. R. Solubility of Melam …
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
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 …
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