Derivation and efficient implementation of a recursion formula to calculate harmonic Franck–Condon factors for polyatomic molecules A Hazra, M Nooijen International journal of quantum chemistry 95 (4‐5), 643-657, 2003 | 114 | 2003 |
First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach A Hazra, HH Chang, M Nooijen The Journal of chemical physics 121 (5), 2125-2136, 2004 | 113 | 2004 |
Transition-metal-free C–H hydroxylation of carbonyl compounds MB Chaudhari, Y Sutar, S Malpathak, A Hazra, B Gnanaprakasam Organic letters 19 (13), 3628-3631, 2017 | 83 | 2017 |
Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution A Hazra, AV Soudackov, S Hammes-Schiffer The Journal of Physical Chemistry B 114 (38), 12319-12332, 2010 | 77 | 2010 |
Comparison of various Franck–Condon and vibronic coupling approaches for simulating electronic spectra: The case of the lowest photoelectron band of ethylene A Hazra, M Nooijen Physical Chemistry Chemical Physics 7 (8), 1759-1771, 2005 | 61 | 2005 |
Cumulant approach to the direct calculation of reduced density matrices: A critical analysis M Nooijen, M Wladyslawski, A Hazra The Journal of chemical physics 118 (11), 4832-4848, 2003 | 49 | 2003 |
Vibronic coupling in the excited cationic states of ethylene: Simulation of the photoelectron spectrum between 12 and 18eV A Hazra, M Nooijen The Journal of chemical physics 122 (20), 2005 | 46 | 2005 |
Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution A Hazra, AV Soudackov, S Hammes-Schiffer The Journal of Physical Chemistry Letters 2 (1), 36-40, 2011 | 44 | 2011 |
Benzosultines as Sulfur Dioxide (SO2) Donors SR Malwal, M Gudem, A Hazra, H Chakrapani Organic letters 15 (5), 1116-1119, 2013 | 43 | 2013 |
Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms AV Soudackov, A Hazra, S Hammes-Schiffer The Journal of chemical physics 135 (14), 2011 | 38 | 2011 |
Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde A Hazra, JH Skone, S Hammes-Schiffer The Journal of chemical physics 130 (5), 2009 | 36 | 2009 |
Peptide bond planarity constrains hydrogen bond geometry and influences secondary structure conformations KP Tan, K Singh, A Hazra, MS Madhusudhan Current Research in Structural Biology 3, 1-8, 2021 | 26 | 2021 |
Estimating Franck-Condon factors using an NMR quantum processor S Joshi, A Shukla, H Katiyar, A Hazra, TS Mahesh Physical Review A 90 (2), 022303, 2014 | 19 | 2014 |
Weak interaction between HCHY (Y= O, S) and LiCl: a theoretical study AB Hazra, S Pal Journal of Molecular Structure: THEOCHEM 497 (1-3), 157-163, 2000 | 18 | 2000 |
π-Stacked Dimers of Fluorophenylacetylenes: Role of Dipole Moment SI Mondal, S Sen, A Hazra, GN Patwari The Journal of Physical Chemistry A 121 (18), 3383-3391, 2017 | 16 | 2017 |
Pathways for Excited-State Nonradiative Decay of 5, 6-Dihydroxyindole, a Building Block of Eumelanin A Datar, A Hazra The Journal of Physical Chemistry A 121 (14), 2790-2797, 2017 | 16 | 2017 |
Mechanism of the chemiluminescent reaction between nitric oxide and ozone M Gudem, A Hazra The Journal of Physical Chemistry A 123 (4), 715-722, 2018 | 14 | 2018 |
C (sp3)–H Peroxidation of 3-Substituted Indolin-2-ones under Metal-Free Conditions WW Ying, WM Zhu, Z Gao, H Liang, WT Wei Synlett 29 (05), 663-667, 2018 | 14 | 2018 |
Intramolecular cascade rearrangements of enynamine derived ketenimines: access to acyclic and cyclic amidines DP Chauhan, SJ Varma, M Gudem, N Panigrahi, K Singh, A Hazra, ... Organic & biomolecular chemistry 15 (22), 4822-4830, 2017 | 13 | 2017 |
Interplay between conjugation and size-driven delocalization leads to characteristic properties of substituted thymines MA Manae, A Hazra The Journal of Physical Chemistry A 121 (42), 8147-8153, 2017 | 12 | 2017 |