Lista de obras -

"Straining" to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands.

artículo científico publicado en 2016

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

artículo científico publicado en 2017

A rechargeable Li-O2 battery using a lithium nitrate/N,N-dimethylacetamide electrolyte.

artículo científico publicado en 2013

Acidity of the amidoxime functional group in aqueous solution: a combined experimental and computational study

artículo científico publicado en 2015

Amidoximes as ligand functionalities for braided polymeric materials for the recovery of uranium from seawater

article

Anion-arene adducts: C-H hydrogen bonding, anion-pi interaction, and carbon bonding motifs

artículo científico publicado en 2008

Aqueous Sulfate Separation by Sequestration of [(SO4 )2 (H2 O)4 ](4-) Clusters within Highly Insoluble Imine-Linked Bis-Guanidinium Crystals

artículo científico publicado en 2015

Are C-H groups significant hydrogen bonding sites in anion receptors? Benzene complexes with Cl-, NO3-, and ClO4-.

artículo científico publicado en 2005

Assessing ligand selectivity for uranium over vanadium ions to aid in the discovery of superior adsorbents for extraction of UO2(2+) from seawater

artículo científico publicado en 2016

Bio-inspired nano-traps for uranium extraction from seawater and recovery from nuclear waste.

artículo científico publicado en 2018

Bis-lactam-1,10-phenanthroline (BLPhen), a New Type of Preorganized Mixed N,O-Donor Ligand That Separates Am(III) over Eu(III) with Exceptionally High Efficiency

artículo científico publicado en 2017

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

artículo científico publicado en 2008

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

artículo científico publicado en 2020

Computational study of copper(II) complexation and hydrolysis in aqueous solutions using mixed cluster/continuum models.

artículo científico publicado en 2009

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

artículo científico publicado en 2016

Conformational analysis and rotational barriers of alkyl- and phenyl-substituted urea derivatives

artículo científico publicado en 2005

Conformational preferences and internal rotation in alkyl- and phenyl-substituted thiourea derivatives

scientific article published on 01 April 2006

Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl2

artículo científico publicado en 2020

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride

artículo científico publicado en 2010

Efficient Separation of Light Lanthanides(III) by Using Bis-Lactam Phenanthroline Ligands

scientific article published on 27 March 2019

Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2-KCl Mixtures

scientific article published on 26 November 2019

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

artículo científico publicado en 2009

Experimental and Computational Analysis of the Solvent-Dependent O2/Li(+)-O2(-) Redox Couple: Standard Potentials, Coupling Strength, and Implications for Lithium-Oxygen Batteries

artículo científico publicado en 2016

Exploring Soft Donor Character of the N-2-Pyrazinylmethyl Group by Coordinating Trivalent Actinides and Lanthanides Using Aminopolycarboxylates

artículo científico publicado en 2019

Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs+ and Fr

scientific article published on 07 December 2018

First-Principles Integrated Adsorption Modeling for Selective Capture of Uranium from Seawater by Polyamidoxime Sorbent Materials.

artículo científico publicado en 2018

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

artículo científico publicado en 2008

Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation

scientific article published on 10 March 2020

Influence of a Heterocyclic Nitrogen-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by Aminopolycarboxylate Complexants.

artículo científico publicado en 2018

Influence of a Pre-organized N-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarboxylate Complexant

scientific article published on 21 January 2019

Influence of substituents on the strength of aryl C-H...anion hydrogen bonds

artículo científico publicado en 2005

Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores

artículo científico publicado en 2020

Origin of the unusually strong and selective binding of vanadium by polyamidoximes in seawater.

artículo científico publicado en 2017

PAMAM dendrimers undergo pH responsive conformational changes without swelling.

artículo científico publicado en 2009

Predicting autoxidation stability of ether- and amide-based electrolyte solvents for Li-air batteries

artículo científico publicado en 2012

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

artículo científico publicado en 2011

Predicting stability constants for uranyl complexes using density functional theory.

artículo científico publicado en 2015

Predicting the electrochemical behavior of lithium nitrite in acetonitrile with quantum chemical methods

artículo científico publicado en 2014

Quantifying the binding strength of salicylaldoxime-uranyl complexes relative to competing salicylaldoxime-transition metal ion complexes in aqueous solution: a combined experimental and computational study.

artículo científico publicado en 2016

Quantum chemical semiempirical approach to the structural and thermodynamic characteristics of fluoroalkanols at the air/water interface

artículo científico publicado en 2005

Siderophore-inspired chelator hijacks uranium from aqueous medium

artículo científico publicado en 2019

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

artículo científico publicado el 12 de agosto de 2010

Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes

artículo científico publicado en 2007

Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides

artículo científico publicado en 2020

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

scientific article published on 26 August 2020

Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

artículo científico publicado en 2020

Theoretical prediction of Am(iii)/Eu(iii) selectivity to aid the design of actinide-lanthanide separation agents

artículo científico publicado en 2015

Theoretical study of the coordination behavior of formate and formamidoximate with dioxovanadium(V) cation: implications for selectivity towards uranyl

artículo científico publicado en 2015

Thermodynamic, Spectroscopic, and Computational Studies of f-Element Complexation by N-Hydroxyethyl-diethylenetriamine-N,N',N″,N″-tetraacetic Acid

artículo científico publicado en 2017

Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands.

artículo científico publicado en 2017

Two Ligands of Interest in Recovering Uranium from the Oceans: The Correct Formation Constants of the Uranyl(VI) Cation with 2,2′-Bipyridyl-6,6′-dicarboxylic Acid and 1,10-Phenanthroline-2,9-dicarboxylic Acid

artículo científico publicado en 2022

Two-electron three-centered bond in side-on (eta2) uranyl(V) superoxo complexes

artículo científico publicado en 2008

pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model.

artículo científico publicado en 2007

Lista de obras de

"Straining" to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands.

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

A rechargeable Li-O2 battery using a lithium nitrate/N,N-dimethylacetamide electrolyte.

Acidity of the amidoxime functional group in aqueous solution: a combined experimental and computational study

Amidoximes as ligand functionalities for braided polymeric materials for the recovery of uranium from seawater

Anion-arene adducts: C-H hydrogen bonding, anion-pi interaction, and carbon bonding motifs

Aqueous Sulfate Separation by Sequestration of [(SO4 )2 (H2 O)4 ](4-) Clusters within Highly Insoluble Imine-Linked Bis-Guanidinium Crystals

Are C-H groups significant hydrogen bonding sites in anion receptors? Benzene complexes with Cl-, NO3-, and ClO4-.

Assessing ligand selectivity for uranium over vanadium ions to aid in the discovery of superior adsorbents for extraction of UO2(2+) from seawater

Bio-inspired nano-traps for uranium extraction from seawater and recovery from nuclear waste.

Bis-lactam-1,10-phenanthroline (BLPhen), a New Type of Preorganized Mixed N,O-Donor Ligand That Separates Am(III) over Eu(III) with Exceptionally High Efficiency

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Computational study of copper(II) complexation and hydrolysis in aqueous solutions using mixed cluster/continuum models.

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

Conformational analysis and rotational barriers of alkyl- and phenyl-substituted urea derivatives

Conformational preferences and internal rotation in alkyl- and phenyl-substituted thiourea derivatives

Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl2

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride

Efficient Separation of Light Lanthanides(III) by Using Bis-Lactam Phenanthroline Ligands

Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2-KCl Mixtures

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

Experimental and Computational Analysis of the Solvent-Dependent O2/Li(+)-O2(-) Redox Couple: Standard Potentials, Coupling Strength, and Implications for Lithium-Oxygen Batteries

Exploring Soft Donor Character of the N-2-Pyrazinylmethyl Group by Coordinating Trivalent Actinides and Lanthanides Using Aminopolycarboxylates

Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs+ and Fr

First-Principles Integrated Adsorption Modeling for Selective Capture of Uranium from Seawater by Polyamidoxime Sorbent Materials.

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation

Influence of a Heterocyclic Nitrogen-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by Aminopolycarboxylate Complexants.

Influence of a Pre-organized N-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarboxylate Complexant

Influence of substituents on the strength of aryl C-H...anion hydrogen bonds

Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores

Origin of the unusually strong and selective binding of vanadium by polyamidoximes in seawater.

PAMAM dendrimers undergo pH responsive conformational changes without swelling.

Predicting autoxidation stability of ether- and amide-based electrolyte solvents for Li-air batteries

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

Predicting stability constants for uranyl complexes using density functional theory.

Predicting the electrochemical behavior of lithium nitrite in acetonitrile with quantum chemical methods

Quantifying the binding strength of salicylaldoxime-uranyl complexes relative to competing salicylaldoxime-transition metal ion complexes in aqueous solution: a combined experimental and computational study.

Quantum chemical semiempirical approach to the structural and thermodynamic characteristics of fluoroalkanols at the air/water interface

Siderophore-inspired chelator hijacks uranium from aqueous medium

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

Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes

Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

Theoretical prediction of Am(iii)/Eu(iii) selectivity to aid the design of actinide-lanthanide separation agents

Theoretical study of the coordination behavior of formate and formamidoximate with dioxovanadium(V) cation: implications for selectivity towards uranyl

Thermodynamic, Spectroscopic, and Computational Studies of f-Element Complexation by N-Hydroxyethyl-diethylenetriamine-N,N',N″,N″-tetraacetic Acid

Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands.

Two Ligands of Interest in Recovering Uranium from the Oceans: The Correct Formation Constants of the Uranyl(VI) Cation with 2,2′-Bipyridyl-6,6′-dicarboxylic Acid and 1,10-Phenanthroline-2,9-dicarboxylic Acid

Two-electron three-centered bond in side-on (eta2) uranyl(V) superoxo complexes

pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model.