Published Articles from 2005 onwards

Nanobubble Stability and Formation on Solid-Liquid Interfaces in Open Environments
E. D. Gadea, V. Molinero, D. A. Scherlis
Nano Letters 2023, 15, 7206.

ZundEig: The Structure of the Proton in Liquid Water from Unsupervised Learning.
S. Di Pino, E. D. Konor, V. M. Sanchez, A. Rodriguez, G. Cassone, D. A. Scherlis, A. Hassanali
J. Phys. Chem. B 2023, 127, 9822.

Water Self-Dissociation is Insensitive to Nanoscale Environments
S. Di Pino, Y. Perez-Sirkin, U. N. Morzan, V. M. Sánchez, A. Hassanali, D. A. Scherlis
Angewandte Chemie Int. Ed. 2023, e202306526.

Fluorescence in quantum dynamics: accurate spectra require post-mean-field approaches
C. M. Bustamante, E. D. Gadea, T. N. Todorov, A. Horsfield, L. Stella, D. A. Scherlis
J. Chem. Phys. 2023, 158, 144104.

Tailoring Cooperative Emission in Molecules: Superradiance and Subradiance from First-Principles Simulations
C. M. Bustamante, E. D. Gadea, T. N. Todorov, D. A. Scherlis
J. Phys. Chem. Lett. 2022, 13, 11601.

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase
H. A. Cortés, D. A. Scherlis, M. H. Factorovich
J. Phys. Chem. B 2022, 126, 6985.

Radiative thermalization in semiclassical simulations of light-matter interaction
E. D. Gadea, C. M. Bustamante, T. N. Todorov, D. A. Scherlis
Phys. Rev. A 2022, 105, 042201.

Doping and coupling strength in molecular conductors: polyacetylene as a case study
C. M. Bustamante, D. A. Scherlis
Phys. Chem. Chem. Phys. 2021, 23, 26974.

Structure and dynamics of nanoconfined water and aqueous solutions
H R Corti, G A Appignanesi, M C Barbosa, J R Bordin, C Calero, G Camisasca, M D Elola, G Franzese, P Gallo, A Hassanali, K Huang, D Laria, C A Menéndez, J M Montes de Oca, M P Longinotti, J Rodriguez, M Rovere, D A Scherlis, I Szleifer.
European Physical Journal E 2021, 44, 1.

Disssipative equation of motion for electromagnetic radiation in quantum dynamics
CM Bustamente, ED Gadea, A Horsfield, TN Todorov, MC Gonzalez Lebrero, DA Scherlis
Physical Review Letters 2021, 126, 087401.

A simple approximation to the electron–phonon interaction in population dynamics
CM Bustamente, TN Todorov, CG Sanchez, A Horsfield, DA Scherlis
Journal of Chemical Physics 2020, 153, 234108.

Electron transfer pathways from quantum dynamics simulations
FN Pedron, F Isoglio, DA Estrin, DA Scherlis
Journal of Chemical Physics 2020, 153, 225102.

Electrochemically Generated Nanobubbles: Invariance of the Current with Respect to Electrode Size and Potential
ED Gadea, YA Perez Sirkin, V Molinero, DA Scherlis
Journal of Physical Chemistry Letters 2020, 11, 6573.

Transport and spectroscopy in conjugated molecules: two properties and a single rationale
FF Ramirez, CM Bustamente, MC González Lebrero, DA Scherlis
Journal of Chemical Theory and Computation 2020, 16, 2930.

Mechanisms of nucleation and stationary states of electrochemically generated nanobubbles
YA Perez Sirkin, ED Gadea, DA Scherlis, V Molinero
Journal of the American Chemical Society 2019, 141 , 10801.

Multiscale approach to electron transport dynamics
CM Bustamante, FF Ramírez, CG Sánchez, DA Scherlis
Journal of Chemical Physics 2019, 151, 084105.

Halide-Mediated Modification of Magnetism and Electronic Structure of α-Co (II) Hydroxides: Synthesis, Characterization, and DFT+ U Simulations
V Oestreicher, D Hunt, R Torres-Cavanillas, G Abellán, DA Scherlis, M Jobbagy
Inorganic chemistry 2019, 58 9414.

Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions
F Ramirez, D Dundas, CG Sánchez, DA Scherlis, TN Todorov
Journal of Physical Chemistry C 2019, 123, 12542.

One Dimensional Confinement Inhibits Dissociation of Water in Carbon Nanotubes
Y. A. Perez Sirkin, A. Hassanali , D. A. Scherlis
Journal of Physical Chemistry Letters 2018, 9, 5029.

Spectroscopy in Complex Environments from QM-MM Simulations
U. N. Morzan, D. J. Alonso de Armiño, N. O. Foglia, F. F. Ramirez, M. C. Gonzalez Lebrero, D. A. Scherlis, D. A. Estrin
Chemical Reviews 2018, 118, 40.

QM-MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
F. F. Ramirez, G. Diaz Miron, M. C. Gonzalez Lebrero, D. A. Scherlis
Theoretical Chemistry Accounts 2018, 137, 124.

Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study
D. Hunt, M. Jobbagy, D. A. Scherlis
Inorganic Chemistry 2018, 57, 4989.

Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is it Liquid?
I. Pickering, M. Paleico, Y. A. Perez Sirkin, D. A. Scherlis, M. H. Factorovich
Journal of Physical Chemistry B 2018, 122, 4880.

Chemical Reactivity and Spectroscopy Explored from QM/MM Molecular Dynamics Simulations Using the LIO Code
J. P. Marcolongo, A. Zeida, J. A. Semelak, N. O. Foglia, U. N. Morzan, D. A. Estrin, M. C. Gonzalez Lebrero, D. A. Scherlis
Frontiers in Chemistry 2018, 6, 70.

Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
Y. A. Perez Sirkin, M. H. Factorovich, V. Molinero, D. A. Scherlis
Journal of Physical Chemistry A 2017, 121, 2597.

Electron transport in real time from first-principles
U. N. Morzan, F. F. Ramirez, , M. C. Gonzzlez Lebrero, D. A. Scherlis
Journal of Chemical Physics 2017 146, 044110.

Water Confined in Mesoporous TiO₂ Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
M. I. Velasco, M. B. Franzoni, E. A. Franceschini, E. Gonzalez Solveyra, D. A. Scherlis, R. H. Acosta, G. J. A. A. Soler-Illia
Journal of Physical Chemistry C 2017, 121, 7533.

The role of core electrons in quantum dynamics using TDDFT
N. O. Foglia, U. N. Morzan, D. A. Estrin, D. A. Scherlis, M. C. Gonzalez Lebrero
Journal of Chemical Theory and Computation 2017, 13, 77.

The magnetic structure of β-Co(OH)₂ and the effect of spin orientation
D. Hunt, G. Garbarino, J. A. Rodriguez-Velamazan, V. Ferrari, M. Jobbagy, D. A. Scherlis
Physical Chemistry Chemical Physics 2016, 18, 30407.

Nitrodisulfide [S₂NO]- (perthionitrite) is a true intermediate during the “cross-talk” of nitrosyl and sulfide
J. P. Marcolongo, U. N. Morzan, A. Zeida, D. A. Scherlis, J. A. Olabe
Physical Chemistry Chemical Physics 2016, 18, 30047.

A Quantum Mechanics-Molecular Mechanics scheme for extended systems
D. Hunt, V. M. Sanchez, D. A. Scherlis
Journal of Physics: Condensed Matter 2016, 28, 335201.

Vapor pressure of aqueous solutions of electrolytes reproduced with coarse-grained models without electrostatics
Y. A. Perez Sirkin, M. H. Factorovich, V. Molinero, D. A. Scherlis
Journal of Chemical Theory and Computation 2016, 12, 2942.

Hydrogen bond heterogeneity boosts hydrophobicity of solid surfaces
M. H. Factorovich V. Molinero, D. A. Scherlis
Journal of the American Chemical Society 2015, 137, 10618.

Sorption isotherms of water in nanopores: the relation between hydrophobicity, adsorption pressure, and hysteresis
M. H. Factorovich, E. Gonzalez Solveyra, V. Molinero, D. A. Scherlis
Journal of Physical Chemistry C 2014, 118, 16290.

Electron Dynamics in Complex Environments with Real-Time TDDFT in a QM-MM framework
U. Morzan, F. Ramirez, M. B. Oviedo, C. G. Sanchez, D. A. Scherlis, M. C. Gonzalez Lebrero
Journal of Chemical Physics 2014, 140, 164105.

The vapor pressure of water nanodroplets
M. H. Factorovich, V. Molinero, D. A. Scherlis
Journal of the American Chemical Society 2014, 136, 4508.

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems.
M. H. Factorovich, V. Molinero, D. A. Scherlis
Journal of Chemical Physics 2014, 140, 064111.

Monoxide carbon frequency shift as a tool for the characterization of TiO₂ surfaces: Insights from first-principles spectroscopy
P. G. Lustemberg, D. A. Scherlis
Journal of Chemical Physics 2013, 138, 124702.

Structure, Dynamics, and Phase Behavior of Water in TiO₂ Nanopores.
E. Gonzalez Solveyra, E. de la Llave, G. J. A. A. Soller-Illia, V. Molinero, D. A. Scherlis
Journal of Physical Chemistry C 2013, 117, 3330.

Molecular and electronic structure of self-assembled monolayers
L. P. Mendez De Leo, E. de la Llave, D. A. Scherlis, F. J. Williams
Journal of Chemical Physics 2013, 138, 114707.

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores
E. de la Llave, V. Molinero, D. A. Scherlis
Journal of Physical Chemistry C 2012, 116, 1833.

Melting and Crystallization of Ice in Partially Filled Nanopores
E. Gonzalez Solveyra, E. de la Llave, D. A. Scherlis, V. Molinero
Journal of Physical Chemistry B 2011, 115, 14196.

Adsorption of ROH molecules on TiO₂ surfaces at the solid-liquid interface
V. M. Sánchez, E. de la Llave, D. A. Scherlis
Langmuir 2011, 27, 2411.

Electrochemistry of Os(2,2 0 -bpy)2ClPyCH₂NHCOPh tethered to Au electrodes by S-Au and C-Au junctions
A. M. Ricci, N. Tognalli, E. de la Llave, C. Vericat, L. P. Mendez De Leo, F. J. Williams, D. A. Scherlis, A. Fainstein, R. Salvarezza, E. J. Calvo
Physical Chemistry Chemical Physics 2011, 13, 5336.

Dissociation Free Energy Profiles for Water and Methanol on TiO₂ Surfaces
V. M. Sánchez, J. Cojulun, D. A. Scherlis
Journal of Physical Chemistry C 2010, 114, 11522.

Water filling of hydrophylic nanopores
E. de la Llave, V. Molinero, D. A. Scherlis
Journal of Chemical Physics 2010, 133, 34513.

A Surface Effect Allows HNO/NO Discrimination by a Cobalt Porphyrin Bound to Gold
S. A. Suárez, S. H. Fonticelli, A. A. Rubert, E. de la Llave, D. A. Scherlis, R. C. Salvarezza, M. A. Marti, F. Doctorovich
Inorganic Chemistry 2010, 49, 6955.

Freezing, melting and structure of ice in a hydrophilic nanopore
E. B. Moore, E. de la Llave, K. Welke, D. A. Scherlis, V. Molinero
Physical Chemistry Chemical Physics 2010, 12, 4124.

Selenium-Based Self-Assembled Monolayers: the Nature of Adsorbate-Surface Interactions
E. de la Llave, D. A. Scherlis
Langmuir 2010, 26, 173.

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
V. M. Sánchez, M. Sued, D. A. Scherlis
Journal of Chemical Physics 2009, 131, 174108. [PDF]

Binding between Carbon and the Au(111) surface and What Makes it Different from the S-Au(111) Bond
E. de la Llave, A. Ricci, E. J. Calvo, D. A. Scherlis
Journal of Physical Chemistry C 2008, 112, 17611.

Mesoporous aminopropyl-functionalized hybrid thin films with modulable surface and environment-responsive behavior
A. Calvo, P.C. Angelomé, V. M. Sánchez, D. A. Scherlis F. J. Williams, G.J.A.A. Soler-Illia
Chemistry of Materials 2008, 20, 4661. [PDF]

Simulating Heme Using DFT+U: A Step Toward Accurate Spin-State Energetics
D. A. Scherlis, M. Cococcioni, P.Sit, N. Marzari
Journal of Physical Chemistry B 2007, 111, 7384. [PDF]

Electronic Perturbation in a Molecular Wire
F. Di Salvo, N. Escola, D. A. Scherlis, D. A. Estrin, C. Bondía, D. Murgida, J. M. Ramallo López, F. G. Requejo, L. Shimon, F. Doctorovich
Chemistry - A European Journal 2007, 13, 8428. [PDF]

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
H. J. Kulik, M. Cococcioni, D. A. Scherlis, N. Marzari
Physical Review Letters 2006, 97, 103001. [PDF]

Stacking of oligo and polythiophene cations in solution: surface tension and dielectric saturation
D. A. Scherlis, J.-L. Fattebert, N. Marzari
Journal of Chemical Physics 2006, 124, 194902. [PDF]

Modeling heme proteins using atomistic simulations. (Review)
D. E. Bikiel, L. Boechi, L. Capece, A. Crespo, P. M. De Biase, S. Di Lella, M. C. González Lebrero, M. A. Marti, A. D. Nadra, L. L. Perissinotti, D. A. Scherlis, D. A. Estrin
Physical Chemistry Chemical Physics 2006, 8, 5611. [PDF]

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
D. A. Scherlis, J.-L. Fattebert, F. Gygi, M. Cococcioni, N. Marzari
Journal of Chemical Physics 2006, 124, 74103. [PDF]

The Effect of Counterions on the Interactions of Charged Oligothiophenes
N. E. Singh-Miller, D. A. Scherlis, N. Marzari
Journal of Physical Chemistry B 2006, 110, 24822. [PDF]

Dioxygen affinity in heme proteins investigated by computer simulation
M. A. Marti, A. Crespo, L. Capece, L. Boechi, D. E. Bikiel, D. A. Scherlis, D. A. Estrin
Journal of Inorganic Biochemistry 2006, 100, 761. [PDF]

Pi-Stacking in thiophene oligomers as the driving force for electroactive materials and devices
D. A. Scherlis, Nicola Marzari
Journal of the American Chemical Society 2005, 127, 3207. [PDF]