Genovese L - Search Results

1

Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species.

Brakestad A, Jensen SR, Wind P, D'Alessandro M, Genovese L, Hopmann KH, Frediani L. Brakestad A, et al. Among authors: genovese l. J Chem Theory Comput. 2020 Aug 11;16(8):4874-4882. doi: 10.1021/acs.jctc.0c00128. Epub 2020 Jul 8. J Chem Theory Comput. 2020. PMID: 32544327 Free PMC article.

2

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods.

Ratcliff LE, Grisanti L, Genovese L, Deutsch T, Neumann T, Danilov D, Wenzel W, Beljonne D, Cornil J. Ratcliff LE, et al. Among authors: genovese l. J Chem Theory Comput. 2015 May 12;11(5):2077-86. doi: 10.1021/acs.jctc.5b00057. J Chem Theory Comput. 2015. PMID: 26574411

3

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N, Goedecker S. Fisicaro G, et al. Among authors: genovese l. J Chem Theory Comput. 2017 Aug 8;13(8):3829-3845. doi: 10.1021/acs.jctc.7b00375. Epub 2017 Jul 3. J Chem Theory Comput. 2017. PMID: 28628316

4

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis.

Mohr S, Masella M, Ratcliff LE, Genovese L. Mohr S, et al. Among authors: genovese l. J Chem Theory Comput. 2017 Sep 12;13(9):4079-4088. doi: 10.1021/acs.jctc.7b00291. Epub 2017 Aug 3. J Chem Theory Comput. 2017. PMID: 28732165 Free article.

5

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

Mohr S, Dawson W, Wagner M, Caliste D, Nakajima T, Genovese L. Mohr S, et al. Among authors: genovese l. J Chem Theory Comput. 2017 Oct 10;13(10):4684-4698. doi: 10.1021/acs.jctc.7b00348. Epub 2017 Sep 27. J Chem Theory Comput. 2017. PMID: 28873312

6

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding.

Dawson W, Mohr S, Ratcliff LE, Nakajima T, Genovese L. Dawson W, et al. Among authors: genovese l. J Chem Theory Comput. 2020 May 12;16(5):2952-2964. doi: 10.1021/acs.jctc.9b01152. Epub 2020 Apr 9. J Chem Theory Comput. 2020. PMID: 32216343

7

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.

Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D'Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L. Ratcliff LE, et al. Among authors: genovese l. J Chem Phys. 2020 May 21;152(19):194110. doi: 10.1063/5.0004792. J Chem Phys. 2020. PMID: 33687268

8

Daubechies wavelets for linear scaling density functional theory.

Mohr S, Ratcliff LE, Boulanger P, Genovese L, Caliste D, Deutsch T, Goedecker S. Mohr S, et al. Among authors: genovese l. J Chem Phys. 2014 May 28;140(20):204110. doi: 10.1063/1.4871876. J Chem Phys. 2014. PMID: 24880269

9

Fragment approach to constrained density functional theory calculations using Daubechies wavelets.

Ratcliff LE, Genovese L, Mohr S, Deutsch T. Ratcliff LE, et al. Among authors: genovese l. J Chem Phys. 2015 Jun 21;142(23):234105. doi: 10.1063/1.4922378. J Chem Phys. 2015. PMID: 26093548

10

Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems.

Stella M, Thapa K, Genovese L, Ratcliff LE. Stella M, et al. Among authors: genovese l. J Chem Theory Comput. 2022 May 10;18(5):3027-3038. doi: 10.1021/acs.jctc.1c00548. Epub 2022 Apr 26. J Chem Theory Comput. 2022. PMID: 35471972 Free PMC article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

164 results

Search Page