Search filters

List of works by Veronique Van Speybroeck

29Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry

A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

scientific article

A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks.

scientific article

A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons

scientific article

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti(IV)3(μ3-O)(O)2(COO)6] Cluster.

scientific article published on 25 September 2015

A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion

scientific article published on 09 September 2019

A Switchable Domino Process for the Construction of Novel CO2 -Sourced Sulfur-Containing Building Blocks and Polymers

scientific article published on 18 July 2019

A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment

scientific article

A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity

article

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance.

scientific article published on 13 October 2017

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.

scientific article published in February 2013

Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).

scientific article published on 20 August 2012

Ab Initio Study of Free-Radical Polymerization: Defect Structures in Poly(vinyl chloride)

Ab Initio and Experimental Study on Thermally Degradable Polycarbonates: The Effect of Substituents on the Reaction Rates ⬇️

scientific article published on October 31, 2001

Ab initio evaluation of Henry coefficients using importance sampling

scientific article published on 09 November 2018

Ab initio group contribution method for activation energies of hydrogen abstraction reactions

scientific article

Ab initio study of free-radical polymerization: polyethylene propagation kinetics

scientific article published in January 2006

Ab initio study of poly(vinyl chloride) propagation kinetics: head-to-head versus head-to-tail additions

scientific article

Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions

scientific article published on 3 August 2007

Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.

scientific article published on 28 June 2012

Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.

scientific article published on 29 August 2016

Advances in theory and their application within the field of zeolite chemistry

scientific article published on 15 May 2015

Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer-PSS-1.

scientific article published on 7 June 2017

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

scientific article published in July 2006

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities.

scientific article published in January 2006

An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicities

scientific article published on 21 October 2008

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

scientific article published in September 2012

Applicability of the hindered rotor scheme to the puckering mode in four-membered rings

scientific article published in March 2006

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

scientific article published on 17 January 2012

Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study.

scientific article published on 7 February 2011

Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines.

scientific article published on 30 August 2017

Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth

scientific article published on 3 March 2011

Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

scientific article published on 29 October 2020

Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

scientific article published in August 2014

Back Cover: Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer-PSS-1 (Chem. Eur. J. 47/2017)

Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues

scientific article published on 20 July 2015

Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures

scientific article published in March 2010

Bond dissociation enthalpies of large aromatic carbon-centered radicals

scientific article published in December 2008

Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-Catechol

scientific article published on 21 January 2020

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

scientific article published in April 2008

Carbon-centered radical addition and beta-scission reactions: modeling of activation energies and pre-exponential factors

scientific article published in January 2008

Catalytic and molecular separation properties of Zeogrids and Zeotiles

Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). ⬇️

scientific article

Comparative study of various normal mode analysis techniques based on partial Hessians

scientific article

Competitive reactions of organophosphorus radicals on coke surfaces

scientific article published on 28 September 2011

Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

scientific article published on 7 May 2015

Conformational sampling of macrocyclic alkenes using a Kennard-Stone-based algorithm

scientific article published in July 2010

Convergence of atomic charges with the size of the enzymatic environment.

scientific article published on 24 February 2015

Critical analysis of the accuracy of models predicting or extracting liquid structure information

scientific article published on 20 February 2014

Cutting the cost of carbon capture: a case for carbon capture and utilization

scientific article published on 3 August 2016

DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites

scientific article published in April 2005

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes ⬇️

scientific article published in August 2016

Density functional theory as a tool for the structure determination of radiation-induced bioradicals.

scientific article published in October 2004

Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions

scientific article published on 16 February 2017

Design of zeolite by inverse sigma transformation

article by Elke Verheyen et al published 21 October 2012 in Nature Materials

Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems.

scientific article published in January 2014

Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1-azaallylic anions as key step in the synthesis of 1,2,3,4-tetrasubstituted 3-chloroazetidines

scientific article published on 16 March 2012

Dynamic Interplay between Defective UiO-66 and Protic Solvents in Activated Processes

scientific article published on 31 October 2019

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

scientific article published on 6 January 2011

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

scientific article published on 13 November 2017

Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites

scientific article

Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks

scientific article published on 05 April 2012

Electrophilicity and Nucleophilicity Index for Radicals

scientific article published in 2007

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

scientific article published on 8 January 2018

Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker

scientific article published on 30 January 2020

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

scientific article published on 29 July 2013

Entropy-Driven Chemisorption of NOxon Phosphotungstic Acid

Entropy-driven chemisorption of NO(x) on phosphotungstic acid

scientific article published on 28 September 2012

Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site.

scientific article published on 22 May 2019

Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations

scientific article published in January 2008

Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines

scientific article published on 13 June 2008

Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates

scientific article published on 11 June 2010

Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure

scientific article published on 16 April 2018

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.

scientific article published on 13 June 2016

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

scientific article published in April 2014

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.

scientific article published on 2 February 2018

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study.

scientific article

First principle kinetic studies of zeolite-catalyzed methylation reactions

scientific article published on 23 December 2010

Formation of Fluorinated Amido Esters through Unexpected C3-C4 Bond Fission in 4-Trifluoromethyl-3-oxo-β-lactams.

scientific article published on 9 January 2018

Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: puckering potential and thermodynamic properties

scientific article

Free radical polymerization of ethyl methacrylate and ethyl α-hydroxy methacrylate: A computational approach to the propagation kinetics

Furan-oxidation-triggered inducible DNA cross-linking: acyclic versus cyclic furan-containing building blocks--on the benefit of restoring the cyclic sugar backbone

scientific article

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals

scientific article published in August 2005

Halochromic properties of sulfonphthaleine dyes in a textile environment: The influence of substituents

article by Thierry De Meyer et al published January 2016 in Dyes and Pigments

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

scientific article published on 5 April 2013

Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

How Reproducible are Surface Areas Calculated from the BET Equation?

Hydrocarbon bond dissociation enthalpies: from substituted aromatics to large polyaromatics

scientific article published in October 2006

Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations

scientific article published on 5 November 2013

Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia

scientific article published on 22 January 2016

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66.

scientific article published on 14 December 2017

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study

scientific article

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

scientific article published on 14 September 2020

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

scientific article published in January 2009

Interfacial study of clathrates confined in reversed silica pores

scientific article published on 09 September 2021

Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions

scientific article published in February 2010

Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach

scientific article published on 21 May 2012

Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides.

scientific article published in January 2005

Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation.

scientific article published on 25 April 2009

Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals

scientific article published on 29 December 2015

Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors

scientific article published on 19 March 2020

MD-tracks: a productive solution for the advanced analysis of molecular dynamics and Monte Carlo simulations

scientific article published on December 2008

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

Mechanistic insight into the cyclohexene epoxidation with VO(acac)2 and tert-butyl hydroperoxide

Metal-organic and covalent organic frameworks as single-site catalysts ⬇️

scientific article published on 24 March 2017

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

scientific article published on 01 August 2014

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

scientific article

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development ⬇️

scientific article published on 6 July 2016

Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering.

scientific article published on 10 March 2017

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.

scientific article published in May 2009

Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

scientific article published on 30 April 2019

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

N-Alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines.

scientific article published in April 2005

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

article

New V(IV)-based metal-organic framework having framework flexibility and high CO2 adsorption capacity

scientific article published on 20 December 2012

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

scientific article

Novel synthesis of 3,4-diaminobutanenitriles and 4-amino-2-butenenitriles from 2-(cyanomethyl)aziridines through intermediate aziridinium salts: an experimental and theoretical approach

scientific article published on 26 May 2007

Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromide versus hydride.

scientific article

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

scientific article published on 01 March 2019

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework.

scientific article

Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization

scientific article published in July 2010

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

scientific article published on 01 August 2019

Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

PPV Polymerization through the Gilch Route: Diradical Character of Monomers.

scientific article published on 16 November 2015

Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow

scientific article published on 19 August 2012

Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes

scientific article published on 12 February 2015

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks

scientific article published on 05 November 2018

Publisher Correction: Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

scientific article published on 01 August 2018

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles.

scientific article published on 9 October 2014

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

scientific article

Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments

scientific article

Ranking the stars: a refined Pareto approach to computational materials design.

scientific article published on 14 August 2013

Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach.

scientific article published on 12 October 2017

Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

scientific article published on 10 October 2011

Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide

scientific article published on 2 March 2006

Regioselectivity in the ring opening of non-activated aziridines.

scientific article published on 06 September 2011

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks

scientific article

Reproducibility in density functional theory calculations of solids

scientific article

Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)

scientific article published on 01 July 2009

Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: ethers and alcohols, or sulfides and thiols.

scientific article published in October 2005

Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations

scientific article published on 9 September 2011

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

scientific article published on 13 September 2012

Solvent-controlled selective transformation of 2-bromomethyl-2-methylaziridines to functionalized aziridines and azetidines

scientific article published on 15 March 2012

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

scientific article published on 01 January 2007

Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

scientific article published on 29 September 2011

Strongly Reducing (Diarylamino)benzene-Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation

scientific article published on 13 November 2020

Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study

scientific article published on 01 November 2020

Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

scientific article published on 25 June 2018

Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach

scientific article published in May 2006

Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium

Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr).

scientific article published on 26 July 2013

Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and a study of their reactivity

scientific article

Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism

scientific article

Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of living copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines

Synthesis of tricyclic phosphonopyrrolidines via IMDAF: experimental and theoretical investigation of the observed stereoselectivity

scientific article published on 12 September 2008

Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3)

article

Synthesis, characterization and sorption properties of NH2-MIL-47.

scientific article published on 17 October 2012

TAMkin: a versatile package for vibrational analysis and chemical kinetics

scientific article published on September 2010

Tandem Addition of Phosphite Nucleophiles Across Unsaturated Nitrogen-Containing Systems: Mechanistic Insights on Regioselectivity

scientific article published on 21 December 2016

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments

scientific article published on 30 May 2008

The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data.

scientific article

The Importance of Cell Shape Sampling to Accurately Predict Flexibility in Metal-Organic Frameworks.

scientific article published on 14 February 2018

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

scientific article published on 9 December 2016

The Significance of Parameters in Charge Equilibration Models.

scientific article published on 2 May 2011

The calculation of thermodynamic properties of molecules.

scientific article published on 11 February 2010

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison

scientific article published in July 2009

The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting

The kinetics of cyclization reactions on polyaromatics from first principles

scientific article

The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation.

scientific article published on 18 June 2010

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3-SCR-NOx) Conditions

scientific article published on 12 November 2020

Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions

scientific article published on 11 January 2018

Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion

scientific article published in October 2009

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34.

scientific article published on 19 July 2011

Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons

scientific article published on 30 October 2007

Theoretical study on the structural properties of various solvated metalated 3-halo-1-azaallylic anions.

scientific article published in June 2009

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

scientific article published on 09 October 2019

Thermal unequilibrium of strained black CsPbI3 thin films

scientific article

Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons

scientific article published on December 2006

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion.

scientific article published on 25 July 2016

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals.

scientific article published on 15 January 2018

Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2for nerve agent detection

scientific article (publication date: 2016)

Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

scientific article

Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems

scientific article published on 11 August 2014

Truly combining the advantages of polymeric and zeolite membranes for gas separations

scientific article published on 16 December 2022

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

scientific article published in Nature Communications

UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory.

scientific article

Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study

scientific article

Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process

scientific article

Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: experimental and theoretical evaluation

scientific article published in July 2006

Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment.

scientific article published on 17 April 2013

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

scientific article published on 24 October 2019

Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage

scientific article published in 2021

Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

scientific article

Vanadium metal–organic frameworks: structures and applications

article

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

article

X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models.

scientific article published in April 2006

Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons

scientific article

Paulina is supported by:

About Paulina

Help