DOI: 10.1021/acs.jctc.8b01174. Solvent-Aware Interfaces in Continuum Solvation

Solvent-Aware Interfaces in Continuum Solvation

10.1021/acs.jctc.8b01174

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Andreussi, O., HÃ¶rmann, N. G., Nattino, F., Fisicaro, G., Goedecker, S., & Marzari, N. (2019). Solvent-Aware Interfaces in Continuum Solvation. Journal of Chemical Theory and Computation, 15(3), 1996â2009.

Authors 6

Oliviero Andreussi (first)
Nicolas Georg Hörmann (additional)
Francesco Nattino (additional)
Giuseppe Fisicaro (additional)
Stefan Goedecker (additional)
Nicola Marzari (additional)

References 40 Referenced 56

10.1021/cr00031a013
10.1021/cr9904009
10.1021/cr960149m
10.1002/qua.25725
10.1021/ja01299a050
10.1002/jcc.540110907
10.1021/acs.jctc.7b00375
10.1016/0263-7855(90)80059-O
10.1002/jcc.540151009
10.1063/1.3359469
10.1002/jcc.10069
10.1002/qua.10548
10.1063/1.2168456
10.1063/1.3254385
10.1063/1.4870653
10.1063/1.4906828
10.1063/1.4907731
10.1021/acs.jctc.6b00435
10.1209/0295-5075/95/43001
10.1063/1.3676407
10.1103/PhysRevB.90.245101
10.1021/acs.jctc.7b01274
10.1063/1.4939125
10.1063/1.2335442
10.1126/science.6879170
10.1016/0022-2836(84)90231-6
10.1016/j.jcp.2016.07.007
10.1016/j.jmgm.2016.11.008
10.1142/S0218202518500331
10.1063/1.4832475
10.1063/1.3676407
10.1103/PhysRevLett.94.145501
10.1021/jp802627s
10.1063/1.4896827
10.1021/ar800019z
Andreussi, O.; Nattino, F.; Dabo, I.; Timrov, I.; Fisicaro, G.; Goedecker, S.; Marzari, N. Environ, 1.0; www.quantum-environ.org, 2018.
10.1088/0953-8984/21/39/395502
10.1088/1361-648X/aa8f79
10.1016/S0301-0104(00)00179-8
10.1063/1.4893377

Dates

Type	When
Created	6 years, 7 months ago (Jan. 25, 2019, 5:50 p.m.)
Deposited	2 years, 4 months ago (April 14, 2023, 9:26 p.m.)
Indexed	2 months, 2 weeks ago (June 17, 2025, 9:48 a.m.)
Issued	6 years, 7 months ago (Jan. 25, 2019)
Published	6 years, 7 months ago (Jan. 25, 2019)
Published Online	6 years, 7 months ago (Jan. 25, 2019)
Published Print	6 years, 5 months ago (March 12, 2019)

Funders 2

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung 10.13039/501100001711 Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Region: Europe
pri (Trusts, charities, foundations (both public and private))
Labels10
1. Schweizerischer Nationalfonds
2. Swiss National Science Foundation
3. Fonds National Suisse de la Recherche Scientifique
4. Fondo Nazionale Svizzero per la Ricerca Scientifica
5. Fonds National Suisse
6. Fondo Nazionale Svizzero
7. Schweizerische Nationalfonds
8. SNF
9. SNSF
10. FNS
H2020 Marie Sklodowska-Curie Actions 10.13039/100010665 H2020 Marie Skłodowska-Curie Actions
Region: Europe
gov (National government)
Labels22
1. H2020 Excellent Science - Marie Skłodowska-Curie Actions
2. H2020 EXCELLENCE SCIENTIFIQUE - Actions Marie Skłodowska-Curie
3. H2020 WISSENSCHAFTSEXZELLENZ- Marie Skłodowska-Curie Maßnahmen
4. H2020 CIENCIA EXCELENTE - Acciones Marie Skłodowska-Curie
5. H2020 ECCELLENZA SCIENTIFICA - Azioni Marie Skłodowska-Curie
6. H2020 DOSKONAŁA BAZA NAUKOWA - Działania „Maria Skłodowska-Curie'
7. Marie Skłodowska-Curie Actions
8. Excellent Science: Marie Skłodowska-Curie Actions
9. Actions Marie Skłodowska-Curie
10. Marie-Skłodowska-Curie-Maßnahmen
11. Acciones Marie Skłodowska-Curie
12. Azioni Marie Skłodowska-Curie
13. Działania „Maria Skłodowska-Curie'
14. EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
15. EXCELLENCE SCIENTIFIQUE - Actions Marie Skłodowska-Curie
16. WISSENSCHAFTSEXZELLENZ- Marie Skłodowska-Curie Maßnahmen
17. CIENCIA EXCELENTE - Acciones Marie Skłodowska-Curie
18. ECCELLENZA SCIENTIFICA - Azioni Marie Skłodowska-Curie
19. DOSKONAŁA BAZA NAUKOWA - Działania „Maria Skłodowska-Curie'
20. MSCA
21. MSCM
22. AMSC
Awards2
1. 798532
2. 665667

BibTeX

@article{Andreussi_2019, title={Solvent-Aware Interfaces in Continuum Solvation}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.8b01174}, DOI={10.1021/acs.jctc.8b01174}, number={3}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Andreussi, Oliviero and Hörmann, Nicolas Georg and Nattino, Francesco and Fisicaro, Giuseppe and Goedecker, Stefan and Marzari, Nicola}, year={2019}, month=jan, pages={1996–2009} }

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