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Giovanni Li Manni
Giovanni Li Manni
Researcher at Max Planck Institute FKF - Stuttgart
E-mailová adresa ověřena na: fkf.mpg.de
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Citace
Citace
Rok
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
16122016
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
867*2019
Multiconfiguration pair-density functional theory
G Li Manni, RK Carlson, S Luo, D Ma, J Olsen, DG Truhlar, L Gagliardi
Journal of chemical theory and computation 10 (9), 3669-3680, 2014
4662014
Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems
L Gagliardi, DG Truhlar, G Li Manni, RK Carlson, CE Hoyer, JL Bao
Accounts of chemical research 50 (1), 66-73, 2017
3202017
The generalized active space concept in multiconfigurational self-consistent field methods
D Ma, G Li Manni, L Gagliardi
The Journal of chemical physics 135 (4), 2011
3002011
Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with application to …
G Li Manni, SD Smart, A Alavi
Journal of chemical theory and computation 12 (3), 1245-1258, 2016
2142016
Foundation of Multi‐Configurational Quantum Chemistry
G Li Manni, K Guther, D Ma, W Dobrautz
Quantum Chemistry and Dynamics of Excited States: Methods and Applications …, 2020
154*2020
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, IF Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
J. Chem. Theory Comput., 2023
1412023
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
G Li Manni, D Ma, F Aquilante, J Olsen, L Gagliardi
Journal of chemical theory and computation 9 (8), 3375-3384, 2013
1232013
Understanding the mechanism stabilizing intermediate spin states in Fe (II)-porphyrin
G Li Manni, A Alavi
The Journal of Physical Chemistry A 122 (22), 4935-4947, 2018
1092018
On the analysis of the Cr− Cr multiple bond in several classes of dichromium compounds
G La Macchia, G Li Manni, TK Todorova, M Brynda, F Aquilante, BO Roos, ...
Inorganic chemistry 49 (11), 5216-5222, 2010
992010
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), 034107, 2020
922020
Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics
RK Carlson, G Li Manni, AL Sonnenberger, DG Truhlar, L Gagliardi
Journal of Chemical Theory and Computation 11 (1), 82-90, 2015
772015
Role of valence and semicore electron correlation on spin gaps in Fe (II)-porphyrins
G Li Manni, D Kats, DP Tew, A Alavi
Journal of Chemical Theory and Computation 15 (3), 1492-1497, 2019
762019
A Two-Coordinate Manganese (0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo-and Heterobimetallic Compounds
J Hicks, CE Hoyer, B Moubaraki, G Li Manni, E Carter, DM Murphy, ...
Journal of the American Chemical Society 136 (14), 5283-5286, 2014
752014
Strong correlation treated via effective hamiltonians and perturbation theory
G Li Manni, F Aquilante, L Gagliardi
The Journal of chemical physics 134 (3), 2011
652011
Assessing Metal–Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods
G Li Manni, AL Dzubak, A Mulla, DW Brogden, JF Berry, L Gagliardi
Chemistry–A European Journal 18 (6), 1737-1749, 2012
642012
Second-order perturbation theory for generalized active space self-consistent-field wave functions
D Ma, G Li Manni, J Olsen, L Gagliardi
Journal of Chemical Theory and Computation 12 (7), 3208-3213, 2016
632016
Separated-pair approximation and separated-pair pair-density functional theory
SO Odoh, G Li Manni, RK Carlson, DG Truhlar, L Gagliardi
Chemical science 7 (3), 2399-2413, 2016
612016
Systematic expansion of active spaces beyond the CASSCF limit: A GASSCF/SplitGAS benchmark study
KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi
Journal of chemical theory and computation 11 (7), 3010-3021, 2015
582015
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Články 1–20