| Year |
Citation |
Score |
| 2020 |
Hamid A, Roy RK. Validation of Hammett's Linear Free Energy Relationship Through an Unconventional Approach. The Journal of Physical Chemistry. A. PMID 32463673 DOI: 10.1021/Acs.Jpca.9B10665 |
0.322 |
|
| 2020 |
Hamid A, Roy RK. Correlation Between Equilibrium Constant and Stabilization Energy: A Combined Approach Based on Chemical Thermodynamics, Statistical Thermodynamics and Density Functional Reactivity Theory. The Journal of Physical Chemistry. A. PMID 31962042 DOI: 10.1021/Acs.Jpca.9B07920 |
0.372 |
|
| 2019 |
Vaval N, Roy R, Pal S. Stationary multideterminantal coupled-cluster response. Physical Review. a, Atomic, Molecular, and Optical Physics. 49: 1623-1628. PMID 9910410 DOI: 10.1103/Physreva.49.1623 |
0.452 |
|
| 2019 |
Hamid A, Roy RK. Solvent effect on stabilization energy: An approach based on density functional reactivity theory International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25909 |
0.313 |
|
| 2017 |
Hamid A, Anand A, Roy RK. The charge transfer limit of a chemical adduct: the role of perturbation on external potential. Physical Chemistry Chemical Physics : Pccp. PMID 28401226 DOI: 10.1039/C7Cp01208J |
0.333 |
|
| 2015 |
Sarmah A, Roy RK. Interaction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study Journal of Physical Chemistry C. 119: 17940-17953. DOI: 10.1021/Acs.Jpcc.5B04948 |
0.317 |
|
| 2014 |
Bhattacharjee R, Roy RK. On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules. Physical Chemistry Chemical Physics : Pccp. 16: 22237-54. PMID 25220183 DOI: 10.1039/C4Cp03149K |
0.325 |
|
| 2014 |
Sarmah A, Roy RK. A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents. Journal of Computer-Aided Molecular Design. 28: 1153-73. PMID 25182163 DOI: 10.1007/S10822-014-9790-7 |
0.302 |
|
| 2013 |
Saha S, Bhattacharjee R, Roy RK. Hardness potential derivatives and their relation to Fukui indices. Journal of Computational Chemistry. 34: 662-72. PMID 23175426 DOI: 10.1002/Jcc.23177 |
0.347 |
|
| 2013 |
Sarmah A, Roy RK. Understanding the preferential binding interaction of aqua-cisplatins with nucleobase guanine over adenine: a density functional reactivity theory based approach Rsc Advances. 3: 2822-2830. DOI: 10.1039/C2Ra23223E |
0.368 |
|
| 2013 |
Sarmah A, Roy RK. Understanding the Interaction of Nucleobases with Chiral Semiconducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory Journal of Physical Chemistry C. 117: 21539-21550. DOI: 10.1021/Jp4058803 |
0.337 |
|
| 2012 |
Sarmah A, Saha S, Bagaria P, Roy RK. On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach Chemical Physics. 394: 29-35. DOI: 10.1016/J.Chemphys.2011.12.010 |
0.351 |
|
| 2010 |
Saha S, Roy RK, Pal S. CDASE--a reliable scheme to explain the reactivity sequence between Diels-Alder pairs. Physical Chemistry Chemical Physics : Pccp. 12: 9328-38. PMID 20601981 DOI: 10.1039/B925441B |
0.528 |
|
| 2009 |
Bagaria P, Saha S, Murru S, Kavala V, Patel BK, Roy RK. A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions. Physical Chemistry Chemical Physics : Pccp. 11: 8306-15. PMID 19756287 DOI: 10.1039/B902335F |
0.309 |
|
| 2009 |
Saha S, Roy RK, Ayers PW. Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition? International Journal of Quantum Chemistry. 109: 1790-1806. DOI: 10.1002/Qua.21901 |
0.349 |
|
| 2008 |
Saha S, Roy RK. N-dependence problem of local hardness parameter. Physical Chemistry Chemical Physics : Pccp. 10: 5591-8. PMID 18956094 DOI: 10.1039/B802966K |
0.323 |
|
| 2008 |
Bagaria P, Roy RK. Correlation of global electrophilicity with the activation energy in single-step concerted reactions. The Journal of Physical Chemistry. A. 112: 97-105. PMID 18081263 DOI: 10.1021/Jp073357Z |
0.336 |
|
| 2007 |
Saha S, Roy RK. "One-into-many" model: an approach on DFT based reactivity descriptor to predict the regioselectivity of large systems. The Journal of Physical Chemistry. B. 111: 9664-74. PMID 17658783 DOI: 10.1021/Jp070417S |
0.355 |
|
| 2006 |
Roy RK, Usha V, Patel BK, Hirao K. Acetalization and thioacetalization of cabonyl compounds: a case study based on global and local electrophilicity descriptors. Journal of Computational Chemistry. 27: 773-80. PMID 16526037 DOI: 10.1002/Jcc.20377 |
0.526 |
|
| 2006 |
Roy RK, Bagaria P, Naik S, Kavala V, Patel BK. Chemoselectivities in acetalization, thioacetalization, oxathioacetalization and azathioacetalization. The Journal of Physical Chemistry. A. 110: 2181-7. PMID 16466254 DOI: 10.1021/Jp054626T |
0.305 |
|
| 2005 |
Roy RK, Usha V, Paulovic J, Hirao K. Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends? The Journal of Physical Chemistry. A. 109: 4601-6. PMID 16833797 DOI: 10.1021/Jp046505J |
0.524 |
|
| 2004 |
Roy RK. On the Reliability of Global and Local Electrophilicity Descriptors Journal of Physical Chemistry A. 108: 4934-4939. DOI: 10.1021/Jp038025I |
0.342 |
|
| 2004 |
Deka RC, Roy RK, Hirao K. Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites Chemical Physics Letters. 389: 186-190. DOI: 10.1016/J.Cplett.2004.03.094 |
0.5 |
|
| 2003 |
Roy RK. Stockholders Charge Partitioning Technique. A Reliable Electron Population Analysis Scheme to Predict Intramolecular Reactivity Sequence Journal of Physical Chemistry A. 107: 10428-10434. DOI: 10.1021/Jp035848Z |
0.338 |
|
| 2003 |
Roy RK. Nucleophilic Substitution Reaction of Alkyl Halides: A Case Study on Density Functional Theory (DFT) Based Local Reactivity Descriptors Journal of Physical Chemistry A. 107: 397-404. DOI: 10.1021/Jp021664T |
0.406 |
|
| 2001 |
Roy RK, Hirao K, Krishnamurty S, Pal S. Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge Journal of Chemical Physics. 115: 2901-2907. DOI: 10.1063/1.1386699 |
0.59 |
|
| 2001 |
Roy RK, Tajima N, Hirao K. A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept Journal of Physical Chemistry A. 105: 2117-2124. DOI: 10.1021/Jp0040087 |
0.514 |
|
| 2000 |
Deka RC, Roy RK, Hirao K. Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach Chemical Physics Letters. 332: 576-582. DOI: 10.1016/S0009-2614(00)01296-3 |
0.504 |
|
| 1999 |
Roy RK, Pal S, Hirao K. On non-negativity of Fukui function indices The Journal of Chemical Physics. 110: 8236-8245. DOI: 10.1063/1.478792 |
0.58 |
|
| 1999 |
Roy RK, Choho K, Proft FD, Geerlings P. Reactivity And Stability Of Aromatic Carbonyl Compounds Using Density Functional Theory-Based Local And Global Reactivity Descriptors Journal of Physical Organic Chemistry. 12: 503-509. DOI: 10.1002/(Sici)1099-1395(199906)12:6<503::Aid-Poc149>3.0.Co;2-2 |
0.484 |
|
| 1998 |
Roy RK, Proft FD, Geerlings P. Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept Journal of Physical Chemistry A. 102: 7035-7040. DOI: 10.1021/Jp9815661 |
0.463 |
|
| 1998 |
Roy RK, Krishnamurti S, Geerlings P, Pal S. Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds The Journal of Physical Chemistry A. 102: 3746-3755. DOI: 10.1021/Jp973450V |
0.62 |
|
| 1997 |
Krishnamurty S, Roy RK, Vetrivel R, Iwata S, Pal S. The Local Hard−Soft Acid−Base Principle: A Critical Study The Journal of Physical Chemistry A. 101: 7253-7257. DOI: 10.1021/Jp970431C |
0.543 |
|
| 1996 |
Pal S, Chandra A, Roy R. Behaviour of operational hardness: a critical study Journal of Molecular Structure: Theochem. 361: 57-61. DOI: 10.1016/0166-1280(95)04302-0 |
0.462 |
|
| 1995 |
Roy RK, Pal S. Chemical Potential and Hardness for Open Shell Radicals: Model for the Corresponding Anions The Journal of Physical Chemistry. 99: 17822-17824. DOI: 10.1021/J100051A004 |
0.497 |
|
| 1995 |
Roy RK, Chandra A, Pal S. Hardness as a function of polarizability in a reaction profile Journal of Molecular Structure: Theochem. 331: 261-265. DOI: 10.1016/0166-1280(94)03880-T |
0.491 |
|
| 1994 |
Roy R, Chandra AK, Pal S. Correlation of Polarizability, Hardness, and Electronegativity: Polyatomic Molecules The Journal of Physical Chemistry. 98: 10447-10450. DOI: 10.1021/J100092A011 |
0.494 |
|
| 1994 |
Pal S, Roy R, Chandra AK. Change of Hardness and Chemical Potential in Chemical Binding: A Quantitative Model The Journal of Physical Chemistry. 98: 2314-2317. DOI: 10.1021/J100060A018 |
0.491 |
|
| 1993 |
Pal S, Vaval N, Roy R. Principle of maximum hardness: an accurate ab initio study The Journal of Physical Chemistry. 97: 4404-4406. DOI: 10.1021/J100119A025 |
0.501 |
|
| Show low-probability matches. |