| o-Hydroxylmethylphenylchalcogens: Synthesis, Intramolecular Nonbonded Chalcogen···OH Interactions, and Glutathione Peroxidase-like Activity SK Tripathi, U Patel, D Roy, RB Sunoj, HB Singh, G Wolmershäuser, ... The Journal of Organic Chemistry 70 (23), 9237-9247, 2005 | 160 | 2005 |
| Ab Initio and density functional theory evidence on the rate-limiting step in the Morita− Baylis− Hillman reaction D Roy, RB Sunoj Organic letters 9 (23), 4873-4876, 2007 | 92 | 2007 |
| Mechanistic insights and the role of cocatalysts in Aza-Morita− Baylis− Hillman and Morita− Baylis− Hillman reactions D Roy, C Patel, RB Sunoj The Journal of Organic Chemistry 74 (18), 6936-6943, 2009 | 81 | 2009 |
| Water catalysis in the Morita-Baylis-Hillman reaction: a mechanistic perspective D Roy, RB Sunoj Chemistry-a European Journal 14 (34), 10530-10534, 2008 | 77 | 2008 |
| A Cationic (N‐Heterocyclic carbene)silver Complex as Catalyst for Bulk Ring‐Opening Polymerization of L‐Lactides MK Samantaray, V Katiyar, D Roy, K Pang, H Nanavati, R Stephen, ... European journal of inorganic chemistry 2006 (15), 2975-2984, 2006 | 69 | 2006 |
| Comparison of some dispersion-corrected and traditional functionals with CCSD (T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error D Roy, M Marianski, NT Maitra, JJ Dannenberg The Journal of Chemical Physics 137 (13), 2012 | 60 | 2012 |
| A New Coordination Mode of the Photometric Reagent Glyoxalbis(2-hydroxyanil) (H2gbha): Bis-Bidentate Bridging by gbha2- in the Redox Series {(μ-gbha)[Ru(acac)2]2}n (n = −2 … S Kar, B Sarkar, S Ghumaan, D Roy, FA Urbanos, J Fiedler, RB Sunoj, ... Inorganic chemistry 44 (24), 8715-8722, 2005 | 53 | 2005 |
| Quantification of intramolecular nonbonding interactions in organochalcogens D Roy, RB Sunoj The Journal of Physical Chemistry A 110 (17), 5942-5947, 2006 | 52 | 2006 |
| Experimental and theoretical studies of a silver complex of O-functionalized N-heterocyclic carbene MK Samantaray, D Roy, A Patra, R Stephen, M Saikh, RB Sunoj, P Ghosh Journal of organometallic chemistry 691 (18), 3797-3805, 2006 | 50 | 2006 |
| To pass or not to pass: predicting the blood–brain barrier permeability with the 3D-RISM-KH molecular solvation theory D Roy, VK Hinge, A Kovalenko ACS omega 4 (16), 16774-16780, 2019 | 38 | 2019 |
| Performance of 3D-RISM-KH in predicting hydration free energy: Effect of solute parameters D Roy, A Kovalenko The Journal of Physical Chemistry A 123 (18), 4087-4093, 2019 | 31 | 2019 |
| Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices D Roy, N Blinov, A Kovalenko J. Phys. Chem. B 121 (39), 9268–9273, 2017 | 30 | 2017 |
| Ni-, Pd-, or Pt-catalyzed ethylene dimerization: a mechanistic description of the catalytic cycle and the active species D Roy, RB Sunoj Organic & biomolecular chemistry 8 (5), 1040-1051, 2010 | 27 | 2010 |
| An Experimental and Density Functional Theory Approach Towards the Establishment of Preferential Metal‐ or Ligand‐Based Electron‐Transfer Processes in Large Quinonoid‐Bridged Diruthenium Complexes [{(aap)2Ru … S Ghumaan, S Mukherjee, S Kar, D Roy, SM Mobin, RB Sunoj, GK Lahiri European journal of inorganic chemistry 2006 (21), 4426-4441, 2006 | 25 | 2006 |
| Synthesis of an organo-ruthenium aminoquinoline-trioxane hybrid and evaluation of its activity against Plasmodium falciparum and its toxicity toward normal … A Martínez, C Deregnaucourt, V Sinou, C Latour, D Roy, J Schrével, ... Medicinal Chemistry Research 26, 473-483, 2017 | 21 | 2017 |
| Predicting blood–brain partitioning of small molecules using a novel minimalistic descriptor-based approach via the 3D-RISM-KH molecular solvation theory D Roy, VK Hinge, A Kovalenko ACS Omega 4 (2), 3055-3060, 2019 | 17 | 2019 |
| Synthesis of New 4-Aminoquinolines and Evaluation of Their In Vitro Activity against Chloroquine-Sensitive and Chloroquine-Resistant Plasmodium falciparum RASD Chandima S. K. Rajapakse, Maryna Lisai, Christiane Deregnaucourt ... PLoS ONE 10 (10), e0140878, 2015 | 17 | 2015 |
| The mechanism of catalytic methylation of 2-phenylpyridine using di-tert-butyl peroxide AK Sharma, D Roy, RB Sunoj Dalton Transactions 43 (26), 10183-10201, 2014 | 17 | 2014 |
| The effects of regularly spaced glutamine substitutions on alpha-helical peptide structures: A DFT/ONIOM study D Roy, JJ Dannenberg Chemical physics letters 512 (4-6), 255-257, 2011 | 12 | 2011 |
| Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent D Roy, A Kovalenko The Journal of Physical Chemistry B 124 (22), 4590-4597, 2020 | 11 | 2020 |
Andriy KovalenkoAdjunct Professor Department of Mechanical Engineering University of Alberta在 ualberta.ca 的电子邮件经过验证
