Time-dependent quantum wave-packet description of the Z Lan, W Domcke, V Vallet, AL Sobolewski, S Mahapatra
The Journal of chemical physics 122 (22), 224315, 2005
202 2005 Construction scheme for regularized diabatic states H Köppel, J Gronki, S Mahapatra
The Journal of Chemical Physics 115 (6), 2377-2388, 2001
180 2001 Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the V Vallet, Z Lan, S Mahapatra, AL Sobolewski, W Domcke
The Journal of chemical physics 123 (14), 144307, 2005
143 2005 The Ã2 E/B̃2 B2 Photoelectron Bands of Allene beyond the Linear Coupling Scheme: An ab Initio Dynamical Study Including All Fifteen Vibrational Modes S Mahapatra, GA Worth, HD Meyer, LS Cederbaum, H Köppel
The Journal of Physical Chemistry A 105 (23), 5567-5576, 2001
119 2001 Negative imaginary potentials in time-dependent quantum molecular scattering S Mahapatra, N Sathyamurthy
Journal of the Chemical Society, Faraday Transactions 93 (5), 773-779, 1997
114 1997 Nonadiabatic wave packet dynamics on the coupled X2A1/A2B2 electronic states of NO2 based on new ab initio potential energy surfaces S Mahapatra, H Köppel, LS Cederbaum, P Stampfuss, W Wenzel
Chemical Physics 259 (2-3), 211-226, 2000
109 2000 Nonadiabatic wave packet dynamics on the coupled X2A1/A2B2 electronic states of NO2 based on new ab initio potential energy surfaces S Mahapatra, H Köppel, LS Cederbaum, P Stampfuss, W Wenzel
Chemical Physics 259 (2-3), 211-226, 2000
109 2000 XUV excitation followed by ultrafast non-adiabatic relaxation in PAH molecules as a femto-astrochemistry experiment A Marciniak, V Despré, T Barillot, A Rouzée, MCE Galbraith, J Klei, ...
Nature communications 6 (1), 1-6, 2015
101 2015 Time-dependent quantum wave-packet description of the 1 πσ* photochemistry of pyrrole V Vallet, Z Lan, S Mahapatra, AL Sobolewski, W Domcke
Faraday discussions 127, 283-293, 2004
91 2004 Excited electronic states and nonadiabatic effects in contemporary chemical dynamics S Mahapatra
Accounts of chemical research 42 (8), 1004-1015, 2009
90 2009 Reactive Scattering Dynamics on Conically Intersecting Potential Energy Surfaces: The H + H2 Exchange Reaction S Mahapatra, H Köppel, LS Cederbaum
The Journal of Physical Chemistry A 105 (11), 2321-2329, 2001
88 2001 Spectra and time-dependent dynamics of S Mahapatra, H Köppel
The Journal of chemical physics 109 (5), 1721-1733, 1998
82 1998 Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The A∼ 2E ″state of NO3 S Faraji, H Köppel, W Eisfeld, S Mahapatra
Chemical Physics 347 (1-3), 110-119, 2008
70 2008 Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The A∼ 2E ″state of NO3 S Faraji, H Köppel, W Eisfeld, S Mahapatra
Chemical Physics 347 (1-3), 110-119, 2008
70 2008 Theoretical investigation of Jahn–Teller and pseudo-Jahn–Teller coupling effects on the photoelectron spectrum of allene S Mahapatra, LS Cederbaum, H Köppel
The Journal of Chemical Physics 111 (23), 10452-10463, 1999
58 1999 Photoinduced multi-mode quantum dynamics of pyrrole at the π1σ∗–S0 conical intersections Z Lan, A Dupays, V Vallet, S Mahapatra, W Domcke
Journal of Photochemistry and Photobiology A: Chemistry 190 (2-3), 177-189, 2007
56 2007 Quantum Mechanical Study of Optical Emission Spectra of Rydberg-Excited S Mahapatra, H Köppel
Physical review letters 81 (15), 3116, 1998
56 1998 First principles quantum dynamical investigation provides evidence for the role of polycyclic aromatic hydrocarbon radical cations in interstellar physics VS Reddy, S Ghanta, S Mahapatra
Physical review letters 104 (11), 111102, 2010
54 2010 Quantum non-adiabatic dynamics through conical intersections: Spectroscopy to reactive scattering S Mahapatra*
International Reviews in Physical Chemistry 23 (4), 483-512, 2004
53 2004 Impact of nonadiabatic coupling between the conically intersecting X̃ 2 A 1 and à 2 B 2 states of NO 2 on the negative ion photoelectron spectra of NO 2− S Mahapatra, H Köppel, LS Cederbaum
The Journal of chemical physics 110 (12), 5691-5701, 1999
52 1999