Francesco Aquilante (Former)

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2023
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
2020
Mark Modern quantum chemistry with [Open]Molcas
Aquilante, Francesco ^LU ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ^LU ; Delcey, Mickaël ^LU and Fdez Galván, Ignacio , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
2019
Mark OpenMolcas : From Source Code to Insight
Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ^LU ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. and Carlson, Rebecca K. , et al. (2019) In Journal of Chemical Theory and Computation 15(11). p.5925-5964
- Contribution to journal › Scientific review
2009
Mark Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
Boström, Jonas ^LU ; Aquilante, Francesco ^LU ; Bondo Pedersen, Thomas and Lindh, Roland ^LU (2009) In Journal of Chemical Theory and Computation 5(6). p.1545-1553
- Contribution to journal › Article
Mark Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
Aquilante, Francesco ^LU ; Gagliardi, Laura ; Pedersen, Thomas ^LU and Lindh, Roland ^LU (2009) In Journal of Chemical Physics 130(15).
- Contribution to journal › Article
Mark Density fitting with auxiliary basis sets from Cholesky decompositions
Pedersen, Thomas Bondo ; Aquilante, Francesco ^LU and Lindh, Roland ^LU (2009) In Theoretical Chemistry Accounts 124(1-2). p.1-10
- Contribution to journal › Article
2008
Mark Analytic derivatives for the Cholesky representation of the two-electron integrals.
Aquilante, Francesco ^LU ; Lindh, Roland ^LU and Pedersen, Thomas ^LU (2008) In Journal of Chemical Physics 129(3). p.1-034106
- Contribution to journal › Article
Mark Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
Aquilante, Francesco ^LU ; Malmqvist, Per-Åke ^LU ; Pedersen, Thomas ^LU ; Ghosh, Abhik and Roos, Björn ^LU (2008) In Journal of Chemical Theory and Computation 4(5). p.694-702
- Contribution to journal › Article
Mark Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
Aquilante, Francesco ^LU ; Pedersen, Thomas ^LU ; Lindh, Roland ^LU ; Roos, Björn ^LU ; Sánchez de Merás, Alfredo and Koch, Henrik (2008) In Journal of Chemical Physics 129(2). p.1-024113
- Contribution to journal › Article
Mark PHYS 142-Cholesky decomposition in computational chemistry
Lindh, Roland ^LU ; Pedersen, Thomas B. and Aquilante, Francesco ^LU (2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142
- Contribution to journal › Published meeting abstract

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