List of works - Mario Blanco

A new alligator-clip compound for molecular electronics

article

Angular momentum projection operators and molecular bound states

article by Mario Blanco & Eric J. Heller published March 1983 in Journal of Chemical Physics

Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite

article

Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

article

Boron-based anion receptors in lithium-ion and metal-air batteries

Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes

article

Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design

article

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

article

First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies

article

Fluorinated boroxin-based anion receptors for lithium ion batteries: fluoride anion binding, ab initio calculations, and ionic conductivity studies.

scientific article published in May 2009

Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations

scientific article published on 8 March 2007

Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation

article

Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors

scientific article published in November 2004

Linking Molecular Switches to Platinum Electrodes Studied with DFT

article

Mechanism and Energetics for Complexation of90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy

article

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

article

Molecular orbital differentiation of agonist and antagonist activity in the GlycineB-iGluR-NMDA receptor

scientific article published on 22 January 2009

Molecular silverware. I. General solutions to excluded volume constrained problems

article by Mario Blanco published March 1991 in Journal of Computational Chemistry

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Peptide-nanowire hybrid materials for selective sensing of small molecules

scientific article published on 25 June 2008

Predicting solvent stability in aprotic electrolyte Li-air batteries: nucleophilic substitution by the superoxide anion radical (O2(•-)).

scientific article

Reversible Intercalation of Fluoride-Anion Receptor Complexes in Graphite

article

Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: a quantum mechanical study

scientific article published in April 2006

Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines

article

Simplification of the resonance fluorescence spectrum by detuning from absorption features

article published in 1984

Stability of Lithium Superoxide LiO2 in the Gas Phase: Computational Study of Dimerization and Disproportionation Reactions ⬇️

scientific article published on August 12, 2010

Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

article

Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry

article

Synthesis of and structural studies on repeating sequences of abductin

The MS-Q Force Field for Clay Minerals: Application to Oil Production

article

The MSXX Force Field for the Barium Sulfate−Water Interface

article

The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide

article

The Source of Helicity in PerfluorinatedN-Alkanes

article

The dynamical basis set

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

article

Thermodynamic properties of multifunctional oxygenates in atmospheric aerosols from quantum mechanics and molecular dynamics: dicarboxylic acids

scientific article published in July 2004

Wax inhibition by comb-like polymers: support of the incorporation-perturbation mechanism from molecular dynamics simulations

scientific article

List of works by Mario Blanco

A new alligator-clip compound for molecular electronics

Angular momentum projection operators and molecular bound states

Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite

Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

Boron-based anion receptors in lithium-ion and metal-air batteries

Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes

Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies

Fluorinated boroxin-based anion receptors for lithium ion batteries: fluoride anion binding, ab initio calculations, and ionic conductivity studies.

Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations

Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation

Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors

Linking Molecular Switches to Platinum Electrodes Studied with DFT

Mechanism and Energetics for Complexation of90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

Molecular orbital differentiation of agonist and antagonist activity in the GlycineB-iGluR-NMDA receptor

Molecular silverware. I. General solutions to excluded volume constrained problems

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Peptide-nanowire hybrid materials for selective sensing of small molecules

Predicting solvent stability in aprotic electrolyte Li-air batteries: nucleophilic substitution by the superoxide anion radical (O2(•-)).

Reversible Intercalation of Fluoride-Anion Receptor Complexes in Graphite

Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: a quantum mechanical study

Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines

Simplification of the resonance fluorescence spectrum by detuning from absorption features

Stability of Lithium Superoxide LiO2 in the Gas Phase: Computational Study of Dimerization and Disproportionation Reactions ⬇️

Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry

Synthesis of and structural studies on repeating sequences of abductin

The MS-Q Force Field for Clay Minerals: Application to Oil Production

The MSXX Force Field for the Barium Sulfate−Water Interface

The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide

The Source of Helicity in PerfluorinatedN-Alkanes

The dynamical basis set

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

Thermodynamic properties of multifunctional oxygenates in atmospheric aerosols from quantum mechanics and molecular dynamics: dicarboxylic acids

Wax inhibition by comb-like polymers: support of the incorporation-perturbation mechanism from molecular dynamics simulations