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
194 2005 Construction scheme for regularized diabatic states H Köppel, J Gronki, S Mahapatra
The Journal of Chemical Physics 115 (6), 2377-2388, 2001
169 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
134 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
118 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
111 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
105 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
105 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
86 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
86 2004 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
85 2001 Excited electronic states and nonadiabatic effects in contemporary chemical dynamics S Mahapatra
Accounts of chemical research 42 (8), 1004-1015, 2009
81 2009 Spectra and time-dependent dynamics of S Mahapatra, H Köppel
The Journal of chemical physics 109 (5), 1721-1733, 1998
79 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
61 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
61 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
54 2007 Quantum Mechanical Study of Optical Emission Spectra of Rydberg-Excited S Mahapatra, H Köppel
Physical review letters 81 (15), 3116, 1998
53 1998 Correlation function approach to transition state resonances in collinear (He,H2 + ) collisions S Mahapatra, N Sathyamurthy
The Journal of chemical physics 102 (15), 6057-6066, 1995
52 1995 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
50 2010 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
50 1999 