NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 2020 | 83 | 2020 |
Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H+ H 2 O 2→ H 2 O+ OH T Lamberts, PK Samanta, A Köhn, J Kästner Physical Chemistry Chemical Physics 18 (48), 33021-33030, 2016 | 55 | 2016 |
Excited states with internally contracted multireference coupled-cluster linear response theory PK Samanta, D Mukherjee, M Hanauer, A Köhn The Journal of Chemical Physics 140 (13), 2014 | 47 | 2014 |
Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications A Sen, S Sen, PK Samanta, D Mukherjee Journal of computational chemistry 36 (9), 670-688, 2015 | 20 | 2015 |
First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors PK Samanta, A Köhn Journal of Chemical Physics 149 (6), 064101, 2018 | 14 | 2018 |
Response formalism within full configuration interaction quantum Monte Carlo: Static properties and electrical response PK Samanta, NS Blunt, GH Booth Journal of chemical theory and computation 14 (7), 3532-3546, 2018 | 10 | 2018 |
Excitation energies and response properties of molecules using internally contracted multireference coupled cluster methods PK Samanta http://elib.uni-stuttgart.de/handle/11682/9662, 2017 | | 2017 |
This journal is© the Owner Societies 2016 T Lamberts, PK Samanta, A Köhn, J Kästner | | |