D. Scherlis

发表

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

P. Ordejón, A. Roitberg, A. Crespo, 2003 .

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems.

D. Scherlis, V. Molinero, Matías H Factorovich, 2014, The Journal of chemical physics.

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach.

N. Marzari, M. Cococcioni, H. Kulik, 2006, Physical review letters.

Modeling heme proteins using atomistic simulations.

A. Nadra, A. Crespo, D. Scherlis, 2006, Physical chemistry chemical physics : PCCP.

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

D. Scherlis, D. Estrin, Ari Zeida, 2018, Front. Chem..

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

D. Scherlis, Y. A. Perez Sirkin, V. Molinero, 2016, Journal of chemical theory and computation.

Stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation.

J. Fattebert, N. Marzari, D. Scherlis, 2005, The Journal of chemical physics.

Mesoporous Aminopropyl-Functionalized Hybrid Thin Films with Modulable Surface and Environment-Responsive Behavior

Galo J. A. A. Soler-Illia, F. J. Williams, P. Angelomé, 2008 .

Sorption Isotherms of Water in Nanopores: Relationship Between Hydropohobicity, Adsorption Pressure, and Hysteresis

D. Scherlis, V. Molinero, Matías H Factorovich, 2014 .

Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

D. Scherlis, D. Estrin, 2002 .

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

D. Scherlis, V. M. Sánchez, E. de la Llave, 2011, Langmuir : the ACS journal of surfaces and colloids.

Water filling of hydrophilic nanopores.

D. Scherlis, V. Molinero, E. de la Llave, 2010, The Journal of chemical physics.

Structural, mechanical, and electronic properties of novel thiophene-based electroactive materials and devices from first-principles

I. Hunter, N. Marzari, D. Scherlis, 2004 .

Stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation.

J. Fattebert, N. Marzari, D. Scherlis, 2005, The Journal of chemical physics.

Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations

Galo J. A. A. Soler-Illia, G. Soler-Illia, D. Scherlis, 2017 .

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

D. Scherlis, Y. A. Perez Sirkin, V. Molinero, 2017, The journal of physical chemistry. A.

QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution

Francisco F. Ramirez, D. Scherlis, M. C. González Lebrero, 2018, Theoretical Chemistry Accounts.

An efficient factor for fast screening of high-performance two-dimensional metal-organic frameworks towards catalyzing oxygen evolution

D. Scherlis, 2019 .

π-Stacking in charged thiophene oligomers

N. Marzari, D. Scherlis, 2004 .

Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces.

D. Scherlis, V. Molinero, Matías H Factorovich, 2015, Journal of the American Chemical Society.

Electrochemically Generated Nanobubbles: Invariance of the Current with Respect to Electrode Size and Potential.

D. Scherlis, Y. A. Perez Sirkin, V. Molinero, 2020, The journal of physical chemistry letters.

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.

J. Fattebert, F. Gygi, N. Marzari, 2005, The Journal of chemical physics.

Halide-Mediated Modification of Magnetism and Electronic Structure of α-Co(II) Hydroxides: Synthesis, Characterization, and DFT+U Simulations.

M. Jobbágy, D. Scherlis, G. Abellán, 2019, Inorganic chemistry.

Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?

D. Scherlis, M. Paleico, Matías H Factorovich, 2018, The journal of physical chemistry. B.

Electron transfer pathways from quantum dynamics simulations.

D. Scherlis, D. Estrin, F. Issoglio, 2020, Journal of Chemical Physics.

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase.

D. Scherlis, Matías H Factorovich, Henry A. Cortes, 2022, The journal of physical chemistry. B.

Theoretical investigation on the electronic structure of pentacyano(L)ferrate(II) complexes with NO(+), NO, and NO(-) ligands. Redox interconversion, protonation, and cyanide-releasing reactions.

G. Estiu, D. Scherlis, D. Estrin, 2001, Inorganic chemistry.

π-stacking in thiophene oligomers as the driving force for electroactive materials and devices

N. Marzari, D. Scherlis, 2005, cond-mat/0502177.

Role of Core Electrons in Quantum Dynamics Using TDDFT.

Dario A Estrin, D. Scherlis, D. Estrin, 2017, Journal of chemical theory and computation.

Simulation of heme using DFT + U: a step toward accurate spin-state energetics.

Nicola Marzari, Matteo Cococcioni, N. Marzari, 2007, The journal of physical chemistry. B.

Concerning the origin of superstructures in hydrogen molybdenum bronzes HxMoO3

S. Adams, P. Ordejón, R. Nieminen, 2004 .

Nitrosodisulfide [S2NO]− (perthionitrite) is a true intermediate during the “cross-talk” of nitrosyl and sulfide

D. Scherlis, Ari Zeida, Uriel N. Morzan, 2016 .

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

D. Scherlis, Ari Zeida, Uriel N. Morzan, 2016, Physical chemistry chemical physics : PCCP.

Spectroscopy in Complex Environments from QM-MM Simulations.

Mariano C González Lebrero, D. Scherlis, D. Estrin, 2018, Chemical reviews.

Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: insights from first principles spectroscopy.

D. Scherlis, P. Lustemberg, 2013, The Journal of chemical physics.

Structure and dynamics of nanoconfined water and aqueous solutions

D. Scherlis, G. Appignanesi, I. Szleifer, 2021, The European Physical Journal E.

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores

D. Scherlis, E. D. L. Llave, V. Molinero, 2012 .

Tailoring Cooperative Emission in Molecules: Superradiance and Subradiance from First-Principles Simulations.

D. Scherlis, T. Todorov, Carlos M. Bustamante, 2022, The journal of physical chemistry letters.

Radiative thermalization in semiclassical simulations of light-matter interaction

D. Scherlis, T. Todorov, Carlos M. Bustamante, 2022, Physical Review A.

Dioxygen affinity in heme proteins investigated by computer simulation.

Leonardo Boechi, Marcelo A Marti, Luciana Capece, 2006, Journal of inorganic biochemistry.

Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles.

D. Scherlis, Y. A. Perez Sirkin, V. Molinero, 2019, Journal of the American Chemical Society.

Vapor pressure of water nanodroplets.

D. Scherlis, V. Molinero, Matías H Factorovich, 2014, Journal of the American Chemical Society.

Electrochemistry of Os(2,2'-bpy)2ClPyCH2NHCOPh tethered to Au electrodes by S-Au and C-Au junctions.

D. Scherlis, E. Calvo, N. Tognalli, 2011, Physical chemistry chemical physics : PCCP.

Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions

D. Scherlis, D. Dundas, T. Todorov, 2019, The Journal of Physical Chemistry C.

Transport and spectroscopy in conjugated molecules: two properties and a single rationale.

Francisco F. Ramirez, D. Scherlis, M. C. González Lebrero, 2020, Journal of chemical theory and computation.

Multiscale approach to electron transport dynamics.

D. Scherlis, C. Sánchez, Francisco F Ramírez, 2019, The Journal of chemical physics.

Electron transport in real time from first-principles.

D. Scherlis, M. C. González Lebrero, Uriel N. Morzan, 2016, The Journal of chemical physics.

Molecular and electronic structure of electroactive self-assembled monolayers.

D. Scherlis, Lucila P Méndez De Leo, E. de la Llave, 2013, The Journal of chemical physics.

Freezing, melting and structure of ice in a hydrophilic nanopore.

Kai Welke, Valeria Molinero, K. Welke, 2010, Physical chemistry chemical physics : PCCP.

Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase

Darío A. Estrin, Pablo Ordejón, Fabio Doctorovich, 2003, JBIC Journal of Biological Inorganic Chemistry.

Environment effects on chemical reactivity of heme proteins

Darío A. Estrin, Pablo Ordejón, Marcelo A. Martí, 2002 .

Water self-dissociation under the microscope: the K w in confinement

D. Scherlis, A. Hassanali, Uriel N. Morzan, 2021 .

Binding between Carbon and the Au(111) Surface and What Makes It Different from the S-Au(111) Bond

D. Scherlis, E. D. L. Llave, E. Calvo, 2008 .

Melting and crystallization of ice in partially filled nanopores.

D. Scherlis, V. Molinero, Estefania Gonzalez Solveyra, 2011, The journal of physical chemistry. B.

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

Francisco F. Ramirez, M. Oviedo, D. Scherlis, 2014, The Journal of chemical physics.

Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study.

M. Jobbágy, D. Scherlis, D. Hunt, 2018, Inorganic chemistry.

The magnetic structure of β-cobalt hydroxide and the effect of spin-orientation.

M. Jobbágy, D. Scherlis, G. Garbarino, 2016, Physical chemistry chemical physics : PCCP.

A surface effect allows HNO/NO discrimination by a cobalt porphyrin bound to gold.

D. Scherlis, M. Martí, R. Salvarezza, 2010, Inorganic chemistry.

Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores

Galo J. A. A. Soler-Illia, G. Soler-Illia, D. Scherlis, 2013 .

One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes.

D. Scherlis, A. Hassanali, Y. A. P. Sirkin, 2018, The journal of physical chemistry letters.

A simple approximation to the electron-phonon interaction in population dynamics.

D. Scherlis, A. Horsfield, C. Sánchez, 2020, The Journal of chemical physics.

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

Mariela Sued, M. Sued, D. Scherlis, 2009, The Journal of chemical physics.

AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines

R. Negri, D. Scherlis, D. Estrin, 1997 .

Water Self-Dissociation is Insensitive to Nanoscale Environments.

D. Scherlis, A. Hassanali, Uriel N. Morzan, 2021, Angewandte Chemie.

A quantum-mechanics molecular-mechanics scheme for extended systems

D. Scherlis, V. M. Sánchez, D. Hunt, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Selenium-based self-assembled monolayers: the nature of adsorbate-surface interactions.

D. Scherlis, E. de la Llave, 2010, Langmuir.

Electronic perturbation in a molecular nanowire of [IrCl5(NO)]- units.

D. Scherlis, D. Estrin, L. Shimon, 2007, Chemistry.

Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics.

D. Scherlis, A. Horsfield, M. C. González Lebrero, 2021, Physical review letters.

Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: insights from first principles spectroscopy.

D. Scherlis, P. Lustemberg, 2013, The Journal of chemical physics.

Effect of counterions on the interactions of charged oligothiophenes.

N. Marzari, D. Scherlis, Nicholas Singh-Miller, 2006, The journal of physical chemistry. B.

Spectroscopy in Complex Environments from QM-MM Simulations.

Francisco F. Ramirez, D. Scherlis, D. Estrin, 2018, Chemical reviews.

Water filling of hydrophilic nanopores.

D. Scherlis, V. Molinero, Ezequiel de la Llave, 2010, The Journal of chemical physics.