Lista de obras - Rigoberto Hernandez - Dominio Público Uruguay

A minimalist model protein with multiple folding funnels

artículo científico publicado en 2001

A spectroscopic and computational exploration of the cybotactic region of gas-expanded liquids: methanol and acetone

artículo científico publicado en 2008

Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities

article

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

artículo científico publicado en 2010

Adaptive steered molecular dynamics: validation of the selection criterion and benchmarking energetics in vacuum

artículo científico publicado en 2012

An idealized model for nonequilibrium dynamics in molecular systems

artículo científico publicado en 2005

Biological Responses to Engineered Nanomaterials: Needs for the Next Decade

artículo científico publicado en 2015

Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins

artículo científico publicado en 2017

Chemical reaction dynamics within anisotropic solvents in time-dependent fields

artículo científico publicado en 2005

Chemical reactions induced by oscillating external fields in weak thermal environments. ⬇️

artículo científico publicado en 2015

Communication: Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields ⬇️

artículo científico publicado en 2014

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

artículo científico publicado en 2015

De novo identification of binding sequences for antibody replacement molecules

artículo científico publicado en 2009

Deconstructing field-induced ketene isomerization through Lagrangian descriptors

artículo científico publicado en 2016

Defects in Self-Assembled Monolayers on Nanoparticles Prompt Phospholipid Extraction and Bilayer-Curvature-Dependent Deformations

artículo científico publicado en 2019

Density, Structure, and Stability of Citrate3– and H2citrate– on Bare and Coated Gold Nanoparticles

article

Detailed study of the direct numerical observation of the Kramers turnover in the LiNC⇌LiCN isomerization rate

artículo científico publicado en 2012

Determining the Energetics of Small β-Sheet Peptides using Adaptive Steered Molecular Dynamics

artículo científico publicado en 2016

Diffusion of a spherical probe through static nematogens: effect of increasing geometric anisotropy and long-range structure

artículo científico publicado en 2011

Diffusional effects on the reversible excited-state proton transfer. From experiments to Brownian dynamics simulations

scientific article published on 14 July 2011

Dissipating the Langevin equation in the presence of an external stochastic potential

artículo científico publicado en 2005

Dynamical simulation of dipolar Janus colloids: dynamical properties

scientific article published on 01 May 2013

Dynamical simulation of dipolar Janus colloids: equilibrium structure and thermodynamics

artículo científico publicado en 2012

Dynamical simulation of electrostatic striped colloidal particles

artículo científico publicado en 2014

Dynamics of swelling/contracting hard spheres surmised by an irreversible Langevin equation

artículo científico publicado en 2006

Effective surface coverage of coarse-grained soft matter.

artículo científico publicado en 2014

Effects of solute structure on local solvation and solvent interactions: results from UV/vis spectroscopy and molecular dynamics simulations

artículo científico publicado en 2008

Erratum: "Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures" [J. Chem. Phys. 144, 234311 (2016)].

artículo científico publicado en 2016

Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches

artículo científico publicado en 2009

Folding behavior of model proteins with weak energetic frustration

artículo científico publicado en 2004

Identifying reaction pathways in phase space via asymptotic trajectories

artículo científico publicado en 2020

Identifying reactive trajectories using a moving transition state.

artículo científico publicado en 2006

Influence of external driving on decays in the geometry of the LiCN isomerization

artículo científico publicado en 2020

Invariant Manifolds and Rate Constants in Driven Chemical Reactions

scientific article published on 20 February 2019

Ionic Environment Affects Bacterial Lipopolysaccharide Packing and Function

artículo científico publicado en 2020

Lagrangian Descriptors of Thermalized Transition States on Time-Varying Energy Surfaces

artículo científico publicado en 2015

Lagrangian descriptors in dissipative systems

artículo científico publicado en 2016

Lagrangian descriptors of driven chemical reaction manifolds

artículo científico publicado en 2017

Limits on the transition to Gaussian orthogonal ensemble behavior: Saturated radiationless transitions between strongly coupled potential surfaces

artículo científico publicado en 1989

Lipid Corona Formation from Nanoparticle Interactions with Bilayers

artículo científico publicado en 2018

Mechanism for radical cation transport in duplex DNA oligonucleotides.

artículo científico publicado en 2004

Molecular Dynamics Simulations of Solvation and Solvent Reorganization Dynamics in CO2-Expanded Methanol and Acetone

artículo científico publicado en 2009

Molecular dynamics simulation of the cybotactic region in gas-expanded methanol-carbon dioxide and acetone-carbon dioxide mixtures

artículo científico publicado en 2006

Momentum and velocity autocorrelation functions of a diatomic molecule are not necessarily proportional to each other

artículo científico publicado en 2007

Multiple branched adaptive steered molecular dynamics

artículo científico publicado en 2014

Mutational Analysis of Neuropeptide Y Reveals Unusual Thermal Stability Linked to Higher-Order Self-Association.

artículo científico publicado en 2018

Neural network approach for the dynamics on the normally hyperbolic invariant manifold of periodically driven systems

artículo científico publicado en 2020

Neural network approach to time-dependent dividing surfaces in classical reaction dynamics

scientific article published on 01 April 2018

Nonequilibrium structure in sequential assembly

artículo científico publicado en 2015

Optimizing bags of artificial neural networks for the prediction of viability from sparse data

artículo científico publicado en 2020

Peripheral Membrane Proteins Facilitate Nanoparticle Binding at Lipid Bilayer Interfaces

artículo científico publicado en 2018

Persistence of transition-state structure in chemical reactions driven by fields oscillating in time. ⬇️

artículo científico publicado en 2014

Phase-space resolved rates in driven multidimensional chemical reactions

artículo científico publicado en 2019

Preferential Binding of Cytochrome c to Anionic Ligand-Coated Gold Nanoparticles: A Complementary Computational and Experimental Approach

scientific article published on 22 May 2019

Probing the cybotactic region in gas-expanded liquids (GXLs).

artículo científico publicado en 2006

Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures

artículo científico publicado en 2016

Solution NMR Analysis of Ligand Environment in Quaternary Ammonium-Terminated Self-Assembled Monolayers on Gold Nanoparticles: The Effect of Surface Curvature and Ligand Structure

artículo científico publicado en 2019

Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath

artículo científico publicado en 2016

Solvent-induced acceleration of the rate of activation of a molecular reaction

artículo científico publicado en 2008

Stochastic dynamics of penetrable rods in one dimension: Entangled dynamics and transport properties

artículo científico publicado en 2015

Stochastic dynamics of penetrable rods in one dimension: occupied volume and spatial order.

artículo científico publicado en 2013

Stochastic transition states: reaction geometry amidst noise

scientific article published on 01 November 2005

Structure of a tractable stochastic mimic of soft particles

artículo científico publicado en 2014

Surface Coating Structure and its Interaction with Cytochrome c in EG6 Coated Nanoparticles Varies with Surface Curvature

scientific article published on 17 April 2020

Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies

artículo científico publicado en 2016

Temperature-driven irreversible generalized Langevin equation can capture the nonequilibrium dynamics of two dissipated coupled oscillators

artículo científico publicado en 2013

The role of the CN vibration in the activated dynamics of LiNC<−>LiCN isomerization in an argon solvent at high temperatures

artículo científico publicado en 2014

Thermodynamics of Decaalanine Stretching in Water Obtained by Adaptive Steered Molecular Dynamics Simulations

artículo científico publicado en 2012

Transition state geometry of driven chemical reactions on time-dependent double-well potentials.

artículo científico publicado en 2016

Transition state in a noisy environment.

artículo científico publicado en 2005

Transition state theory characterizes thin film macrospin dynamics driven by an oscillatory magnetic field: Inertial effects

artículo científico publicado en 2022

Transition state theory for activated systems with driven anharmonic barriers

artículo científico publicado en 2017

Transition state theory for solvated reactions beyond recrossing-free dividing surfaces. ⬇️

artículo científico publicado en 2016

Transition-state theory rate calculations with a recrossing-free moving dividing surface.

artículo científico publicado en 2007

Uncovering the Geometry of Barrierless Reactions Using Lagrangian Descriptors

artículo científico publicado en 2015

Using an environmentally-relevant panel of Gram-negative bacteria to assess the toxicity of polyallylamine hydrochloride-wrapped gold nanoparticles

article

Lista de obras de Rigoberto Hernandez

A minimalist model protein with multiple folding funnels

A spectroscopic and computational exploration of the cybotactic region of gas-expanded liquids: methanol and acetone

Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Adaptive steered molecular dynamics: validation of the selection criterion and benchmarking energetics in vacuum

An idealized model for nonequilibrium dynamics in molecular systems

Biological Responses to Engineered Nanomaterials: Needs for the Next Decade

Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins

Chemical reaction dynamics within anisotropic solvents in time-dependent fields

Chemical reactions induced by oscillating external fields in weak thermal environments. ⬇️

Communication: Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields ⬇️

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

De novo identification of binding sequences for antibody replacement molecules

Deconstructing field-induced ketene isomerization through Lagrangian descriptors

Defects in Self-Assembled Monolayers on Nanoparticles Prompt Phospholipid Extraction and Bilayer-Curvature-Dependent Deformations

Density, Structure, and Stability of Citrate3– and H2citrate– on Bare and Coated Gold Nanoparticles

Detailed study of the direct numerical observation of the Kramers turnover in the LiNC⇌LiCN isomerization rate

Determining the Energetics of Small β-Sheet Peptides using Adaptive Steered Molecular Dynamics

Diffusion of a spherical probe through static nematogens: effect of increasing geometric anisotropy and long-range structure

Diffusional effects on the reversible excited-state proton transfer. From experiments to Brownian dynamics simulations

Dissipating the Langevin equation in the presence of an external stochastic potential

Dynamical simulation of dipolar Janus colloids: dynamical properties

Dynamical simulation of dipolar Janus colloids: equilibrium structure and thermodynamics

Dynamical simulation of electrostatic striped colloidal particles

Dynamics of swelling/contracting hard spheres surmised by an irreversible Langevin equation

Effective surface coverage of coarse-grained soft matter.

Effects of solute structure on local solvation and solvent interactions: results from UV/vis spectroscopy and molecular dynamics simulations

Erratum: "Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures" [J. Chem. Phys. 144, 234311 (2016)].

Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches

Folding behavior of model proteins with weak energetic frustration

Identifying reaction pathways in phase space via asymptotic trajectories

Identifying reactive trajectories using a moving transition state.

Influence of external driving on decays in the geometry of the LiCN isomerization

Invariant Manifolds and Rate Constants in Driven Chemical Reactions

Ionic Environment Affects Bacterial Lipopolysaccharide Packing and Function

Lagrangian Descriptors of Thermalized Transition States on Time-Varying Energy Surfaces

Lagrangian descriptors in dissipative systems

Lagrangian descriptors of driven chemical reaction manifolds

Limits on the transition to Gaussian orthogonal ensemble behavior: Saturated radiationless transitions between strongly coupled potential surfaces

Lipid Corona Formation from Nanoparticle Interactions with Bilayers

Mechanism for radical cation transport in duplex DNA oligonucleotides.

Molecular Dynamics Simulations of Solvation and Solvent Reorganization Dynamics in CO2-Expanded Methanol and Acetone

Molecular dynamics simulation of the cybotactic region in gas-expanded methanol-carbon dioxide and acetone-carbon dioxide mixtures

Momentum and velocity autocorrelation functions of a diatomic molecule are not necessarily proportional to each other

Multiple branched adaptive steered molecular dynamics

Mutational Analysis of Neuropeptide Y Reveals Unusual Thermal Stability Linked to Higher-Order Self-Association.

Neural network approach for the dynamics on the normally hyperbolic invariant manifold of periodically driven systems

Neural network approach to time-dependent dividing surfaces in classical reaction dynamics

Nonequilibrium structure in sequential assembly

Optimizing bags of artificial neural networks for the prediction of viability from sparse data

Peripheral Membrane Proteins Facilitate Nanoparticle Binding at Lipid Bilayer Interfaces

Persistence of transition-state structure in chemical reactions driven by fields oscillating in time. ⬇️

Phase-space resolved rates in driven multidimensional chemical reactions

Preferential Binding of Cytochrome c to Anionic Ligand-Coated Gold Nanoparticles: A Complementary Computational and Experimental Approach

Probing the cybotactic region in gas-expanded liquids (GXLs).

Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures

Solution NMR Analysis of Ligand Environment in Quaternary Ammonium-Terminated Self-Assembled Monolayers on Gold Nanoparticles: The Effect of Surface Curvature and Ligand Structure

Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath

Solvent-induced acceleration of the rate of activation of a molecular reaction

Stochastic dynamics of penetrable rods in one dimension: Entangled dynamics and transport properties

Stochastic dynamics of penetrable rods in one dimension: occupied volume and spatial order.

Stochastic transition states: reaction geometry amidst noise

Structure of a tractable stochastic mimic of soft particles

Surface Coating Structure and its Interaction with Cytochrome c in EG6 Coated Nanoparticles Varies with Surface Curvature

Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies

Temperature-driven irreversible generalized Langevin equation can capture the nonequilibrium dynamics of two dissipated coupled oscillators

The role of the CN vibration in the activated dynamics of LiNC<−>LiCN isomerization in an argon solvent at high temperatures

Thermodynamics of Decaalanine Stretching in Water Obtained by Adaptive Steered Molecular Dynamics Simulations

Transition state geometry of driven chemical reactions on time-dependent double-well potentials.

Transition state in a noisy environment.

Transition state theory characterizes thin film macrospin dynamics driven by an oscillatory magnetic field: Inertial effects

Transition state theory for activated systems with driven anharmonic barriers

Transition state theory for solvated reactions beyond recrossing-free dividing surfaces. ⬇️

Transition-state theory rate calculations with a recrossing-free moving dividing surface.

Uncovering the Geometry of Barrierless Reactions Using Lagrangian Descriptors

Using an environmentally-relevant panel of Gram-negative bacteria to assess the toxicity of polyallylamine hydrochloride-wrapped gold nanoparticles