引用次数
引用: 3,984
H-指数: 35
I10-指数 : 56
出版物: 104
Exploring Water Nanoconfinement in Mesoporous Oxides through Molecular Simulations
Estefania Gonzalez Solveyra , Matias H. Factorovich , Damian A. Scherlisi
CRC Press 286 -308
2021
Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods
Dami�n A. Scherlis , Dar�o A. Estrin
International Journal of Quantum Chemistry 87 ( 3) 158 -166
56
2002
AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines
Javier Rodríguez , Damián Scherlis , Darío Estrin , Pedro F. Aramendía
Journal of Physical Chemistry A 101 ( 37) 6998 -7006
37
1997
Molecular and electronic structure of electroactive self-assembled monolayers.
Lucila P. Méndez De Leo , Ezequiel de la Llave , Damián Scherlis , Federico J. Williams
Journal of Chemical Physics 138 ( 11) 114707 -114707
30
2013
Structure and dynamics of nanoconfined water and aqueous solutions
Horacio R Corti , Gustavo A Appignanesi , Marcia C Barbosa , J Rafael Bordin
The European Physical Journal E 44 1 -50
24
2021
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism
Joaquín Gajst , Jonathan A Semelak , Damián Scherlis , José A Olabe
Inorganic Chemistry
2024
Ab-initio calculations on the energetics of H-2 oxidation by FeO+ using GGA+U
H. J. Kulik , N. Marzari , D. Scherlis
Abstracts of Papers of the American Chemical Society 230
2005
Charge-transfer effects and counterions in electroactive polymers
N. Marzari , D. Scherlis , N. E. Miller
Abstracts of Papers of the American Chemical Society 230
2005
Electrochemistry of Os(2,2′-bpy)2ClPyCH2NHCOPh tethered to Au electrodes by S–Au and C–Au junctions
A. M. Ricci , N. Tognalli , E. de la Llave , C. Vericat
Physical Chemistry Chemical Physics 13 ( 12) 5336 -5345
14
2011
Selenium-Based Self-Assembled Monolayers: The Nature of Adsorbate−Surface Interactions
Ezequiel de la Llave , Damián A. Scherlis
Langmuir 26 ( 1) 173 -178
32
2010
Mesoporous Aminopropyl-Functionalized Hybrid Thin Films with Modulable Surface and Environment-Responsive Behavior
A. Calvo , P. C. Angelomé , V. M. Sánchez , D. A. Scherlis
Chemistry of Materials 20 ( 14) 4661 -4668
60
2008
Electron transfer pathways from quantum dynamics simulations
F. N. Pedron , F. Issoglio , D. A. Estrin , D. A. Scherlis
Journal of Chemical Physics 153 ( 22) 225102 -225102
2
2020
A surface effect allows HNO/NO discrimination by a cobalt porphyrin bound to gold.
Sebastián A. Suárez , Mariano H. Fonticelli , Aldo A. Rubert , Ezequiel de la Llave
Inorganic Chemistry 49 ( 15) 6955 -6966
56
2010
Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
Manuel I Velasco , M Belén Franzoni , Esteban A Franceschini , Estefania Gonzalez Solveyra
Journal of Physical Chemistry C 121 ( 13) 7533 -7541
16
2017
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase
Henry A Cortés , Damian A Scherlis , Matías H Factorovich ,
The Journal of Physical Chemistry B 126 ( 36) 6985 -6996
2022
Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface.
Veronica M Sanchez , Ezequiel de la Llave , Damian A Scherlis ,
Langmuir 27 ( 6) 2411 -2419
24
2011
Water Self‐Dissociation is Insensitive to Nanoscale Environments
Solana Di Pino , Yamila A Perez Sirkin , Uriel N Morzan , Verónica M Sánchez
Angewandte Chemie 135 ( 34) e202306526 -e202306526
8
2023
Electronic Supplementary Information,(ESI):“Magnetic structure of β-Co (OH) 2 and the effect of spin-orientation”
Diego Hunt , Gastón Garbarino , José Alberto Rodrıguez-Velamazán , Valeria Ferrari
Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches
Carlos M Bustamante , Esteban D Gadea , Tchavdar N Todorov , Andrew Horsfield
The Journal of Chemical Physics 158 ( 14)
1
2023
Electronic Perturbation in a Molecular Nanowire of [IrCl5(NO)]− Units
Florencia Di Salvo , Natalia Escola , Damian A Scherlis , Darío A Estrin
Chemistry: A European Journal 13 ( 30) 8428 -8436
14
2007