Lista de obras - Randall Q. Snurr - Dominio Público Uruguay

A MOF platform for incorporation of complementary organic motifs for CO2 binding

artículo científico publicado en 2015

A Redox-Active Bistable Molecular Switch Mounted inside a Metal-Organic Framework

artículo científico publicado en 2016

A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals

artículo científico publicado en 2013

A facile synthesis of UiO-66, UiO-67 and their derivatives

artículo científico publicado en 2013

A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation

artículo científico publicado en 2015

A new perspective on the order-nalgorithm for computing correlation functions

A study of pore blockage in silicalite zeolite using free energy perturbation calculations

artículo científico publicado en 2005

Ab initio stochastic optimization of conformational and many-body degrees of freedom

artículo científico publicado en 2003

Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

artículo científico publicado en 2017

Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment.

artículo científico publicado en 2004

Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework

An Extended Charge Equilibration Method.

artículo científico publicado en 2012

An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction

artículo científico publicado en 2024

Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

artículo científico publicado en 2018

Applicability of the BET method for determining surface areas of microporous metal-organic frameworks

artículo científico publicado en 2007

Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal-Organic Frameworks

artículo científico publicado en 2015

Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study

artículo científico publicado en 2004

CD-MOF: A Versatile Separation Medium.

artículo científico publicado en 2016

CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments.

artículo científico publicado en 2016

Carbohydrate-mediated purification of petrochemicals.

artículo científico publicado en 2015

Carborane-based metal-organic frameworks as highly selective sorbents for CO(2) over methane

artículo científico publicado en 2008

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane

artículo científico publicado en 2010

Chiral Co(II) Metal–Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions

Collective effects of multiple chiral selectors on enantioselective adsorption.

artículo científico publicado en 2009

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks

artículo científico publicado en 2020

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Computational Screening of Metal Catecholates for Ammonia Capture in Metal–Organic Frameworks

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Computational Study of Propylene and Propane Binding in Metal–Organic Frameworks Containing Highly Exposed Cu+ or Ag+ Cations

Computational screening of functional groups for ammonia capture in metal-organic frameworks

scientific article published on 24 January 2013

Computational screening of functional groups for capture of toxic industrial chemicals in porous materials

artículo científico publicado en 2017

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Computer-aided discovery of a metal-organic framework with superior oxygen uptake.

artículo científico publicado en 2018

Control over Catenation in Pillared Paddlewheel Metal–Organic Framework Materials via Solvent-Assisted Linker Exchange

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

scientific article published on 17 February 2020

DFT study of deNO(x) reactions in the gas phase: mimicking the reaction mechanism over BaNaY zeolites.

artículo científico publicado en 2009

De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities

artículo científico publicado en 2010

Design of new materials for methane storage

artículo científico publicado en 2004

Designing higher surface area metal-organic frameworks: are triple bonds better than phenyls?

scientific article published on 07 June 2012

Destruction of chemical warfare agents using metal-organic frameworks.

artículo científico publicado en 2015

Development and evaluation of porous materials for carbon dioxide separation and capture

artículo científico publicado en 2011

Diffusion in micropores

artículo científico publicado en 2009

Distance and angular holonomic constraints in molecular simulations

artículo científico publicado en 2010

Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations

artículo científico publicado en 2020

Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria

artículo científico publicado en 2004

Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks

artículo científico publicado en 2006

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

article

Electrochemically addressable trisradical rotaxanes organized within a metal-organic framework

artículo científico publicado en 2015

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF-8 Catalysts

Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks

artículo científico publicado en 2010

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers

scientific article published on 21 March 2012

Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores

artículo científico publicado en 2010

Exceptional negative thermal expansion in isoreticular metal-organic frameworks

artículo científico publicado en 2007

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

artículo científico publicado en 2021

Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs

scientific article published on 21 October 2016

G-quadruplex organic frameworks

artículo científico publicado en 2016

Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation

artículo científico publicado en 2009

Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000.

artículo científico publicado en 2015

Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks

artículo científico publicado en 2012

Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis

artículo científico publicado en 2014

High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites

artículo científico publicado en 2012

High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27.

artículo científico publicado en 2015

High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture.

artículo científico publicado en 2017

High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water

artículo científico publicado en 2016

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

High-throughput computational screening of metal-organic frameworks

artículo científico

Highly Selective Carbon Dioxide Uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4′-Bipyridine; bpy-2 = 1,2-Bis(4-pyridyl)ethene)

artículo científico publicado en 2012

Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory

artículo científico publicado en 2019

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

artículo científico publicado en 2016

Incorporation of an A1/A2-Difunctionalized Pillar[5]arene into a Metal–Organic Framework

scientific article published in 2012

Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters

artículo científico publicado en 2020

Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid

scientific article published on 23 August 2019

Investigation of the Hydrophobic Nature of Metal Oxide Surfaces Created by Atomic Layer Deposition

scientific article published on 22 April 2019

Investigation of the dynamics of benzene in silicalite using transition-state theory

article

Is catenation beneficial for hydrogen storage in metal-organic frameworks?

artículo científico publicado en 2008

Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs

artículo científico publicado en 2020

Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations

artículo científico publicado en 2014

Large-scale screening of hypothetical metal-organic frameworks

artículo científico publicado en 2011

Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks

artículo científico publicado en 2013

Liquid slip in nanoscale channels as a rate process

artículo científico publicado en 2007

Mesoporous Thin Films of “Molecular Squares” as Sensors for Volatile Organic Compounds

Metal-organic framework materials with ultrahigh surface areas: is the sky the limit?

artículo científico publicado en 2012

Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents

artículo científico publicado en 2017

Metal-organic frameworks: Putting the squeeze on hydrogen

artículo científico publicado en 2009

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications

artículo científico publicado en 2017

Molecular Simulations of Methane Adsorption in Silicalite

Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids

artículo científico publicado en 2006

Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1

Molecular traffic control in a nanoscale system

scientific article published on 01 March 2000

Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores

artículo científico publicado en 2007

Nanoporous carbohydrate metal-organic frameworks

artículo científico publicado en 2011

Nanosizing a Metal-Organic Framework Enzyme Carrier for Accelerating Nerve Agent Hydrolysis

artículo científico

Noble Gas Adsorption in Copper Trimesate, HKUST-1: An Experimental and Computational Study

Nonequilibrium Molecular Dynamics Simulations of Diffusion of Binary Mixtures Containing Shortn-Alkanes in Faujasite

article

Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study.

artículo científico publicado en 2017

Perfluoroalkane functionalization of NU-1000 via solvent-assisted ligand incorporation: synthesis and CO2 adsorption studies

artículo científico publicado en 2013

Polyporous metal-coordination frameworks

artículo científico publicado en 2012

Prospects for nanoporous metal-organic materials in advanced separations processes

article published in 2004

Proton Conduction in Tröger’s Base-Linked Poly(crown ether)s

artículo científico publicado en 2018

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials ⬇️

Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.

artículo científico publicado en 2011

Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling

artículo científico publicado en 2019

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations

scientific article published on 23 December 2013

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

artículo científico publicado en 2009

Self-Diffusion of Chain Molecules in the Metal–Organic Framework IRMOF-1: Simulation and Experiment

scientific article published on 19 March 2012

Self-diffusion studies of binary mixtures in NaX zeolites using pulsed field gradient NMR and a Maxwell-Stefan model

artículo científico publicado en 2009

Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks

artículo científico publicado en 2008

Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks

artículo científico publicado en 2008

Separation of gas mixtures using Co(II) carborane-based porous coordination polymers

artículo científico publicado en 2010

Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs

artículo científico publicado en 2005

Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111.

artículo científico publicado en 2013

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

scientific article published on 19 February 2020

Solution-Phase Structural Characterization of Supramolecular Assemblies by Molecular Diffraction

scientific article published on 01 February 2007

Stepwise adsorption in a mesoporous metal–organic framework: experimental and computational analysis

artículo científico publicado en 2012

Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods

article published in 2009

Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68, and IRMOF-16

article published in 2014

Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods

artículo científico publicado en 2004

Synthesis, Properties, and Gas Separation Studies of a Robust Diimide-Based Microporous Organic Polymer

The effect of pyridine modification of Ni-DOBDC on CO2 capture under humid conditions

scientific article published on 01 March 2014

The materials genome in action: identifying the performance limits for methane storage

Topology-Dependent Alkane Diffusion in Zirconium Metal-Organic Frameworks

scientific article published on 03 December 2020

Tunable Crystallinity and Charge Transfer in 2-Dimensional G-Quadruplex Organic Frameworks

artículo científico publicado en 2018

Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt-Triazolate Framework

artículo científico publicado en 2020

Ultrahigh porosity in metal-organic frameworks

artículo científico publicado en 2010

Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory

artículo científico publicado en 2015

Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology

artículo científico publicado en 2015

Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal-Organic Frameworks

artículo científico publicado en 2017

Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology

artículo científico publicado en 2012

Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks

artículo científico publicado en 2007

Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks

scientific article published on 29 January 2020

Using molecular simulation to characterise metal-organic frameworks for adsorption applications.

scientific article published on 11 February 2009

Vapor permeation studies of membranes made from molecular squares

Vapor-phase metalation by atomic layer deposition in a metal-organic framework

artículo científico publicado en 2013

Water adsorption in UiO-66: the importance of defects

artículo científico publicado en 2014

Water stabilization of Zr-based metal-organic frameworks solvent-assisted ligand incorporation

Water-Stable Zirconium-Based Metal-Organic Framework Material with High-Surface Area and Gas-Storage Capacities

artículo científico publicado en 2014

Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin

artículo científico publicado en 2019

Lista de obras de Randall Q. Snurr

A MOF platform for incorporation of complementary organic motifs for CO2 binding

A Redox-Active Bistable Molecular Switch Mounted inside a Metal-Organic Framework

A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals

A facile synthesis of UiO-66, UiO-67 and their derivatives

A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation

A new perspective on the order-nalgorithm for computing correlation functions

A study of pore blockage in silicalite zeolite using free energy perturbation calculations

Ab initio stochastic optimization of conformational and many-body degrees of freedom

Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment.

Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework

An Extended Charge Equilibration Method.

An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction

Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

Applicability of the BET method for determining surface areas of microporous metal-organic frameworks

Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal-Organic Frameworks

Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study

CD-MOF: A Versatile Separation Medium.

CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments.

Carbohydrate-mediated purification of petrochemicals.

Carborane-based metal-organic frameworks as highly selective sorbents for CO(2) over methane

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane

Chiral Co(II) Metal–Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions

Collective effects of multiple chiral selectors on enantioselective adsorption.

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Computational Screening of Metal Catecholates for Ammonia Capture in Metal–Organic Frameworks

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Computational Study of Propylene and Propane Binding in Metal–Organic Frameworks Containing Highly Exposed Cu+ or Ag+ Cations

Computational screening of functional groups for ammonia capture in metal-organic frameworks

Computational screening of functional groups for capture of toxic industrial chemicals in porous materials

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Computer-aided discovery of a metal-organic framework with superior oxygen uptake.

Control over Catenation in Pillared Paddlewheel Metal–Organic Framework Materials via Solvent-Assisted Linker Exchange

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

DFT study of deNO(x) reactions in the gas phase: mimicking the reaction mechanism over BaNaY zeolites.

De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities

Design of new materials for methane storage

Designing higher surface area metal-organic frameworks: are triple bonds better than phenyls?

Destruction of chemical warfare agents using metal-organic frameworks.

Development and evaluation of porous materials for carbon dioxide separation and capture

Diffusion in micropores

Distance and angular holonomic constraints in molecular simulations

Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations

Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria

Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

Electrochemically addressable trisradical rotaxanes organized within a metal-organic framework

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF-8 Catalysts

Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers

Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores

Exceptional negative thermal expansion in isoreticular metal-organic frameworks

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs

G-quadruplex organic frameworks

Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation

Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000.

Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks

Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis

High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites

High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27.

High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture.

High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

High-throughput computational screening of metal-organic frameworks

Highly Selective Carbon Dioxide Uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4′-Bipyridine; bpy-2 = 1,2-Bis(4-pyridyl)ethene)

Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

Incorporation of an A1/A2-Difunctionalized Pillar[5]arene into a Metal–Organic Framework

Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters

Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid

Investigation of the Hydrophobic Nature of Metal Oxide Surfaces Created by Atomic Layer Deposition

Investigation of the dynamics of benzene in silicalite using transition-state theory

Is catenation beneficial for hydrogen storage in metal-organic frameworks?