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Rahul Pinjari
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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), 2014
1352014
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
882016
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
872016
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
702008
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
692016
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
682006
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
592010
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
492010
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
482007
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, 371-380, 2010
382010
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
362016
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
322010
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
302009
Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra
M Guo, E Kallman, RV Pinjari, RC Couto, L Kragh Sørensen, R Lindh, ...
Journal of Chemical Theory and Computation 15 (1), 477-489, 2018
252018
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
232011
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
222010
Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional …
IA Raja, VV Gobre, RV Pinjari, SP Gejji
Journal of molecular modeling 20, 1-17, 2014
202014
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
172010
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
172010
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, 3743-3750, 2012
152012
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Articles 1–20