Nottoli T - Search Results

1

A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour.

Nottoli T, Bondanza M, Lipparini F, Mennucci B. Nottoli T, et al. J Comput Chem. 2025 Jan 5;46(1):e27550. doi: 10.1002/jcc.27550. J Comput Chem. 2025. PMID: 39718467 Free PMC article.

2

The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics.

Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Bondanza M, et al. Among authors: nottoli t, nottoli m. J Chem Phys. 2024 Apr 7;160(13):134106. doi: 10.1063/5.0198251. J Chem Phys. 2024. PMID: 38557842

3

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals.

Nottoli T, Gauss J, Lipparini F. Nottoli T, et al. J Chem Theory Comput. 2021 Nov 9;17(11):6819-6831. doi: 10.1021/acs.jctc.1c00327. Epub 2021 Oct 31. J Chem Theory Comput. 2021. PMID: 34719925 Free PMC article.

4

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition.

Nottoli T, Burger S, Stopkowicz S, Gauss J, Lipparini F. Nottoli T, et al. J Chem Phys. 2022 Aug 28;157(8):084122. doi: 10.1063/5.0101838. J Chem Phys. 2022. PMID: 36050000

5

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces.

Greiner J, Gianni I, Nottoli T, Lipparini F, Eriksen JJ, Gauss J. Greiner J, et al. Among authors: nottoli t. J Chem Theory Comput. 2024 Jun 11;20(11):4663-4675. doi: 10.1021/acs.jctc.4c00388. Epub 2024 May 29. J Chem Theory Comput. 2024. PMID: 38809011

6

Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions.

Vidal L, Nottoli T, Lipparini F, Cancès E. Vidal L, et al. Among authors: nottoli t. J Phys Chem A. 2024 Aug 8;128(31):6601-6612. doi: 10.1021/acs.jpca.4c03213. Epub 2024 Jul 29. J Phys Chem A. 2024. PMID: 39073092

7

A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals.

Nottoli T, Gauss J, Lipparini F. Nottoli T, et al. J Chem Phys. 2023 Dec 21;159(23):231101. doi: 10.1063/5.0175956. J Chem Phys. 2023. PMID: 38099541

8

Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole.

Wang Q, Sundholm D, Gauss J, Nottoli T, Lipparini F, Kino S, Ukai S, Fukui N, Shinokubo H. Wang Q, et al. Among authors: nottoli t. Phys Chem Chem Phys. 2024 May 22;26(20):14777-14786. doi: 10.1039/d4cp00968a. Phys Chem Chem Phys. 2024. PMID: 38716819

9

Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculations.

Uhlířová T, Cianchino D, Nottoli T, Lipparini F, Gauss J. Uhlířová T, et al. Among authors: nottoli t. J Phys Chem A. 2024 Sep 26;128(38):8292-8303. doi: 10.1021/acs.jpca.4c04353. Epub 2024 Sep 13. J Phys Chem A. 2024. PMID: 39268870

10

Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm.

Alessandro R, Giannì I, Pes F, Nottoli T, Lipparini F. Alessandro R, et al. Among authors: nottoli t. J Chem Theory Comput. 2023 Dec 26;19(24):9025-9031. doi: 10.1021/acs.jctc.3c00989. Epub 2023 Dec 11. J Chem Theory Comput. 2023. PMID: 38081062 Free PMC article.

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