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Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
François, Grégoire; Angeli, Celestino; Bendazzoli, Gian Luigi; Brumas, Véronique; Evangelisti, Stefano; Berger, J. Arjan
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 159, No. 9, pp: 1-12, Anno: 2023 |
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The lowest singlet states of hexatriene revisited
Guareschi, Riccardo; Angeli, Celestino
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THEORETICAL CHEMISTRY ACCOUNTS
Vol. 142, No. 12, pp: 127-1-127-18, Anno: 2023 |
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Mineralogical characterization of fluorescent grossular garnet var. tsavorite from Merelani Hills, Tanzania
Idini, Alfredo; Angeli, Celestino; Frau, Franco; Ennas, Guido; Naitza, Stefano; De Giudici, Giovanni Battista; Argazzi, Roberto
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PHYSICS AND CHEMISTRY OF MINERALS
Vol. 50, No. 1, pp: 1-14, Anno: 2023 |
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Unique one-body position operator for periodic systems
Evangelisti, S; Abu-Shoga, F; Angeli, C; Bendazzoli, Gl; Berger, Ja
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PHYSICAL REVIEW. B
Vol. 105, No. 23, pp: 235201-1-235201-4, Anno: 2022 |
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The localization spread and polarizability of rings and periodic chains
Angeli, C.; Bendazzoli, G. L.; Evangelisti, S.; Berger, J. A.
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 155, No. 12, pp: 124107-1-124107-12, Anno: 2021 |
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The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods
Avila ferrer, Francisco J.; Angeli, Celestino; Cerezo, Javier; Coriani, Sonia; Ferretti, Alessandro; Santoro, Fabrizio
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CHEMPHOTOCHEM
Vol. 3, No. 9, pp: 778-793, Anno: 2019 |
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A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function
Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F.
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JOURNAL OF COMPUTATIONAL CHEMISTRY
Vol. 40, No. 14, pp: 1463-1470, Anno: 2019 |
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OpenMolcas: From Source Code to Insight
Fde, z. Galvan I.; Vacher, M.; Alavi, A.; Angeli, C.; Aquilante, F.; Autschbach, J.; Bao, J. J.; Bokarev, S. I.; Bogdanov, N. A.; Carlson, R. K.; Chibotaru, L. F.; Creutzberg, J.; Dattani, N.; Delcey, M. G.; Dong, S. S.; Dreuw, A.; Freitag, L.; Frutos, L. M.; Gagliardi, L.; Gendron, F.; Giussani, A.; Gonzalez, L.; Grell, G.; Guo, M.; Hoyer, C. E.; Johansson, M.; Keller, S.; Knecht, S.; Kovacevic, G.; Kallman, E.; Li Manni, G.; Lundberg, M.; Ma, Y.; Mai, S.; Malhado, J. P.; Malmqvist, P. A.; Marquetand, P.; Mewes, S. A.; Norell, J.; Olivucci, M.; Oppel, M.; Phung, Q. M.; Pierloot, K.; Plasser, F.; Reiher, M.; Sand, A. M.; Schapiro, I.; Sharma, P.; Stein, C. J.; Sorensen, L. K.; Truhlar, D. G.; Ugandi, M.; Ungur, L.; Valentini, A.; Vancoillie, S.; Veryazov, V.; Weser, O.; Wesolowski, T. A.; Widmark, P. -O.; Wouters, S.; Zech, A.; Zobel, J. P.; Lindh, R.
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Vol. 15, No. 11, pp: 5925-5964, Anno: 2019 |
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Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules
Ponzi, A.; Quadri, N.; Angeli, C.; Decleva, P.
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Vol. 21, No. 4, pp: 1937-1951, Anno: 2019 |
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Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Ferré, Nicolas
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Vol. 13, No. 2, pp: 475-487, Anno: 2017 |
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Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes
Tenti, Lorenzo; Giner, Emmanuel; Malrieu, Jean-Paul; Angeli, Celestino
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COMPUTATIONAL AND THEORETICAL CHEMISTRY
Vol. 1116, No. 1, pp: 102-111, Anno: 2017 |
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A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 146, No. 22, pp: 2241080-1-224108-17, Anno: 2017 |
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Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Giner, E.; Angeli, C.; Scemama, A.; Malrieu, J. -P.
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COMPUTATIONAL AND THEORETICAL CHEMISTRY
Vol. 1116, No. 1, pp: 134-140, Anno: 2017 |
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Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
Freitag, Leon; Knecht, Stefan; Angeli, Celestino; Reiher, Markus
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Vol. 13, No. 2, pp: 451-459, Anno: 2017 |
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Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal
Giner, Emmanuel; Angeli, Celestino
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 144, No. 10, pp: 104104-104104, Anno: 2016 |
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Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory
Pastore, Mariachiara; De Angelis, Filippo; Angeli, Celestino
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THEORETICAL CHEMISTRY ACCOUNTS
Vol. 135, No. 4, pp: 108-108, Anno: 2016 |
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The "fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function
Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Malrieu, Jean Paul
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 145, No. 12, pp: 124114-124114, Anno: 2016 |
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Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases
Tenti, Lorenzo; Maynau, Daniel; Angeli, Celestino; Calzado, Carmen J.
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Vol. 18, No. 27, pp: 18365-18380, Anno: 2016 |
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Photoionization of furan from the ground and excited electronic states
Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero
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THE JOURNAL OF CHEMICAL PHYSICS
Vol. 144, No. 8, pp: 084307-1-084307-12, Anno: 2016 |
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The Spin-Partitioned Total-Position Spread Tensor: An Application to Diatomic Molecules
Brea, Oriana; El Khatib, Muammar; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Leininger, Thierry; Angeli, Celestino
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JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Vol. 120, No. 27, pp: 5230-5238, Anno: 2016 |
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