Scherlis DA - Search Results

1

Water Self-Dissociation is Insensitive to Nanoscale Environments.

Di Pino S, Perez Sirkin YA, Morzan UN, Sánchez VM, Hassanali A, Scherlis DA. Di Pino S, et al. Among authors: scherlis da. Angew Chem Int Ed Engl. 2023 Aug 21;62(34):e202306526. doi: 10.1002/anie.202306526. Epub 2023 Jul 12. Angew Chem Int Ed Engl. 2023. PMID: 37379226

2

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent.

Sánchez VM, Sued M, Scherlis DA. Sánchez VM, et al. Among authors: scherlis da. J Chem Phys. 2009 Nov 7;131(17):174108. doi: 10.1063/1.3254385. J Chem Phys. 2009. PMID: 19894999

3

Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface.

Sánchez VM, de la Llave E, Scherlis DA. Sánchez VM, et al. Among authors: scherlis da. Langmuir. 2011 Mar 15;27(6):2411-9. doi: 10.1021/la103511c. Epub 2011 Feb 11. Langmuir. 2011. PMID: 21314168

4

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework.

Morzan UN, Ramírez FF, Oviedo MB, Sánchez CG, Scherlis DA, Lebrero MC. Morzan UN, et al. Among authors: scherlis da. J Chem Phys. 2014 Apr 28;140(16):164105. doi: 10.1063/1.4871688. J Chem Phys. 2014. PMID: 24784251

5

Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics.

Perez Sirkin YA, Factorovich MH, Molinero V, Scherlis DA. Perez Sirkin YA, et al. Among authors: scherlis da. J Chem Theory Comput. 2016 Jun 14;12(6):2942-9. doi: 10.1021/acs.jctc.6b00291. Epub 2016 Jun 6. J Chem Theory Comput. 2016. PMID: 27196963

6

A quantum-mechanics molecular-mechanics scheme for extended systems.

Hunt D, Sanchez VM, Scherlis DA. Hunt D, et al. Among authors: scherlis da. J Phys Condens Matter. 2016 Aug 24;28(33):335201. doi: 10.1088/0953-8984/28/33/335201. Epub 2016 Jun 28. J Phys Condens Matter. 2016. PMID: 27352028

7

Nitrosodisulfide [S₂NO]^- (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide.

Marcolongo JP, Morzan UN, Zeida A, Scherlis DA, Olabe JA. Marcolongo JP, et al. Among authors: scherlis da. Phys Chem Chem Phys. 2016 Nov 21;18(43):30047-30052. doi: 10.1039/c6cp06314d. Epub 2016 Oct 24. Phys Chem Chem Phys. 2016. PMID: 27774554

8

Role of Core Electrons in Quantum Dynamics Using TDDFT.

Foglia NO, Morzan UN, Estrin DA, Scherlis DA, Gonzalez Lebrero MC. Foglia NO, et al. Among authors: scherlis da. J Chem Theory Comput. 2017 Jan 10;13(1):77-85. doi: 10.1021/acs.jctc.6b00771. Epub 2016 Dec 13. J Chem Theory Comput. 2017. PMID: 27957843

9

Electron transport in real time from first-principles.

Morzan UN, Ramírez FF, González Lebrero MC, Scherlis DA. Morzan UN, et al. Among authors: scherlis da. J Chem Phys. 2017 Jan 28;146(4):044110. doi: 10.1063/1.4974095. J Chem Phys. 2017. PMID: 28147541

10

Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion.

Perez Sirkin YA, Factorovich MH, Molinero V, Scherlis DA. Perez Sirkin YA, et al. Among authors: scherlis da. J Phys Chem A. 2017 Apr 6;121(13):2597-2602. doi: 10.1021/acs.jpca.7b00642. Epub 2017 Mar 27. J Phys Chem A. 2017. PMID: 28282149

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

55 results

Search Page