| Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg The Journal of chemical physics 141 (12), 124116, 2014 | 85 | 2014 |
| Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[n]urils (n = 5−8), Ferrocene, and Their Complexes RV Pinjari, SP Gejji The Journal of Physical Chemistry A 112 (49), 12679-12686, 2008 | 65 | 2008 |
| Molecular electrostatic potentials and hydrogen bonding in α-, β-, and γ-cyclodextrins RV Pinjari, KA Joshi, SP Gejji The Journal of Physical Chemistry A 110 (48), 13073-13080, 2006 | 57 | 2006 |
| Viewing the valence electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide perspectives K Kunnus, W Zhang, MG Delcey, RV Pinjari, PS Miedema, S Schreck, ... The Journal of Physical Chemistry B 120 (29), 7182-7194, 2016 | 52 | 2016 |
| Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016 | 49 | 2016 |
| Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[n]uril (n = 5−12) Hosts VV Gobre, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (12), 4464-4470, 2010 | 42 | 2010 |
| Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in α, β and γ-cyclodextrin conformers RV Pinjari, KA Joshi, SP Gejji The Journal of Physical Chemistry A 111 (51), 13583-13589, 2007 | 41 | 2007 |
| Synthesis, computational study and glycosidase inhibitory activity of polyhydroxylated conidine alkaloids—a bicyclic iminosugar SP Sanap, S Ghosh, AM Jabgunde, RV Pinjari, SP Gejji, S Singh, ... Organic & Biomolecular Chemistry 8 (14), 3307-3315, 2010 | 39 | 2010 |
| Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg Journal of Computational Chemistry 37 (5), 477-486, 2016 | 38 | 2016 |
| Cavity diameter and height of cyclodextrins and cucurbit [n] urils from the molecular electrostatic potential topography RV Pinjari, JK Khedkar, SP Gejji Journal of Inclusion Phenomena and Macrocyclic Chemistry 66 (3-4), 371-380, 2010 | 31 | 2010 |
| Electronic structure and normal vibrations in (+)-catechin and (−)-epicatechin encapsulated β-cyclodextrin JK Khedkar, VV Gobre, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (29), 7725-7732, 2010 | 27 | 2010 |
| Inverted Cucurbit[n]urils: Density Functional Investigations on the Electronic Structure, Electrostatic Potential, and NMR Chemical Shifts RV Pinjari, SP Gejji The Journal of Physical Chemistry A 113 (7), 1368-1376, 2009 | 27 | 2009 |
| Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering M Guo, E Källman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg J. Phys. Chem. A, 120 (29), 5848, 2016 | 25 | 2016 |
| On the Binding of SF6 to Cucurbit[6]uril Host: Density Functional Investigations RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (6), 2338-2343, 2010 | 22 | 2010 |
| Electronic Structure, Molecular Electrostatic Potentials, Vibrational Spectra in Substituted Calix[n]arenes (n = 4, 5) from Density Functional Theory JK Khedkar, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 115 (38), 10624-10637, 2011 | 17 | 2011 |
| Electronic Structure and 1H NMR Chemical Shifts in Host-Guest Complexes of Cucurbit[6]uril and sym-Tetramethyl Cucurbit[6]uril with Imidazole Derivatives PH Dixit, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (40), 10906-10916, 2010 | 17 | 2010 |
| Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit [n] uril (n= 6, 7) and their inverted diastereomers: density functional investigations IA Raja, VV Gobre, RV Pinjari, SP Gejji Journal of molecular modeling 20 (3), 2138, 2014 | 14 | 2014 |
| Binding of rhodamine B and kiton red S to cucurbit [7] uril: density functional investigations JK Khedkar, KK Jagtap, RV Pinjari, AK Ray, SP Gejji Journal of molecular modeling 18 (8), 3743-3750, 2012 | 14 | 2012 |
| Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1, 4-napthoquinone N Feizi, RV Pinjari, SP Gejji, FB Sayyed, R Gonnade, SY Rane Journal of Molecular Structure 966 (1-3), 144-151, 2010 | 11 | 2010 |
| Synthesis and Conformational Study of Chiral Oxepines: The Baylis− Hillman Reaction and RCM Approach with Sugar Aldehyde VH Jadhav, OP Bande, RV Pinjari, SP Gejji, VG Puranik, DD Dhavale The Journal of organic chemistry 74 (17), 6486-6494, 2009 | 10 | 2009 |
Mickael G. DelceyPost-doctoral researcher in theoretical chemistry, Uppsala universityVerified email at kemi.uu.se
