| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 332 | 2020 |
| Extended dynamically weighted CASPT2: The best of two worlds S Battaglia, R Lindh Journal of chemical theory and computation 16 (3), 1555-1567, 2020 | 57 | 2020 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 56 | 2023 |
| Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory S Battaglia, N Faginas-Lago, D Andrae, S Evangelisti, T Leininger The Journal of Physical Chemistry A 121 (19), 3746-3756, 2017 | 47 | 2017 |
| Efficient relativistic density-matrix renormalization group implementation in a matrix-product formulation S Battaglia, S Keller, S Knecht Journal of chemical theory and computation 14 (5), 2353-2369, 2018 | 46 | 2018 |
| Symmetry of three-center, four-electron bonds AC Reiersølmoen, S Battaglia, S Øien-Ødegaard, AK Gupta, A Fiksdahl, ... Chemical Science 11 (30), 7979-7990, 2020 | 38 | 2020 |
| On the role of symmetry in XDW-CASPT2 S Battaglia, R Lindh The Journal of Chemical Physics 154 (3), 2021 | 26 | 2021 |
| Signatures of Wigner localization in one-dimensional systems A Diaz-Marquez, S Battaglia, GL Bendazzoli, S Evangelisti, T Leininger, ... The Journal of Chemical Physics 148 (12), 2018 | 25 | 2018 |
| A simple position operator for periodic systems EVF de Aragão, D Moreno, S Battaglia, GL Bendazzoli, S Evangelisti, ... Physical Review B 99 (20), 205144, 2019 | 22 | 2019 |
| Regularized CASPT2: An intruder-state-free approach S Battaglia, L Fransén, I Fdez. Galván, R Lindh Journal of Chemical Theory and Computation 18 (8), 4814-4825, 2022 | 21 | 2022 |
| Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods Y Nishimoto, S Battaglia, R Lindh Journal of Chemical Theory and Computation 18 (7), 4269–4281, 2022 | 19 | 2022 |
| P,N-Chelated Gold(III) Complexes: Structure and Reactivity AC Reiersølmoen, S Battaglia, A Orthaber, R Lindh, M Erdélyi, A Fiksdahl Inorganic Chemistry 60 (5), 2847-2855, 2020 | 13 | 2020 |
| Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones YB Apriliyanto, S Battaglia, S Evangelisti, N Faginas-Lago, T Leininger, ... The Journal of Physical Chemistry A 125 (45), 9819-9825, 2021 | 11 | 2021 |
| A theoretical study on cyclacenes: Analytical tight‐binding approach S Battaglia, H Le, GL Bendazzoli, N Faginas‐Lago, T Leininger, ... International Journal of Quantum Chemistry 118 (12), e25569, 2018 | 10 | 2018 |
| Distributed Gaussian orbitals for molecular calculations: application to simple systems S Battaglia, D Bouet, A Lecoq, S Evangelisti, N Faginas-Lago, T Leininger, ... Molecular Physics 118 (4), 1615646, 2020 | 6 | 2020 |
| A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes S Battaglia, S Evangelisti, T Leininger, F Pirani, N Faginas-Lago Diamond and Related Materials 101, 107533, 2020 | 6 | 2020 |
| Machine learning wavefunction S Battaglia Quantum Chemistry in the Age of Machine Learning, 577-616, 2023 | 5 | 2023 |
| Confinement of the pentanitrogen cation inside carbon nanotubes S Battaglia, S Evangelisti, T Leininger, N Faginas-Lago International Conference on Computational Science and Its Applications, 579-592, 2018 | 5 | 2018 |
| Multiconfigurational quantum chemistry: The CASPT2 method S Battaglia, I Fdez. Galván, R Lindh Theoretical and Computational Photochemistry, 135-162, 2023 | 4 | 2023 |
| N3− azide anion confined inside finite-size carbon nanotubes S Battaglia, S Evangelisti, N Faginas-Lago, T Leininger Journal of molecular modeling 23 (10), 294, 2017 | 3 | 2017 |
Stefano EvangelistiLaboratoire de Chimie et Physique QuantiquesVerified email at univ-tlse3.fr
