Veronique Van Speybroeck

Veronique Van Speybroeck's AcademicInfluence.com Rankings

Chemistry

#3588

World Rank

#4617

Historical Rank

Computational Chemistry

#33

World Rank

#33

Historical Rank

Quantum Chemistry

#46

World Rank

#46

Historical Rank

Physical Chemistry

#497

World Rank

#548

Historical Rank

chemistry Degrees

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Chemistry

Veronique Van Speybroeck's Degrees

PhD Chemistry Ghent University
Masters Chemistry Ghent University
Bachelors Chemistry Ghent University

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Veronique Van Speybroeck's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Reproducibility in density functional theory calculations of solids (2016) (976)
Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr). (2013) (728)
Metal–organic and covalent organic frameworks as single-site catalysts (2017) (555)
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals (2012) (364)
Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks. (2012) (341)
Thermal unequilibrium of strained black CsPbI3 thin films (2019) (301)
Electrophilicity and nucleophilicity index for radicals. (2007) (288)
Regioselectivity in the ring opening of non-activated aziridines. (2012) (282)
Advances in theory and their application within the field of zeolite chemistry. (2015) (248)
Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems. (2014) (233)
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment. (2013) (215)
A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment. (2008) (215)
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process. (2006) (214)
Systematic study of the chemical and hydrothermal stability of selected “stable” Metal Organic Frameworks (2016) (201)
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process (2018) (170)
A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment (2008) (161)
Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems. (2014) (152)
Design of zeolite by inverse sigma transformation. (2012) (147)
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization (2015) (144)
First principle kinetic studies of zeolite-catalyzed methylation reactions. (2011) (142)
Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons. (2007) (139)
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification (2017) (138)
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics (2010) (135)
Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions (2003) (126)
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study. (2014) (125)
Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion. (2009) (123)
Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites (2014) (122)
Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons. (2007) (122)
Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering (2017) (122)
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input (2015) (117)
Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning (2019) (116)
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals. (2005) (114)
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts (2012) (111)
Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study. (2015) (106)
Effect of Zeolite Topology and Reactor Configuration on the Direct Conversion of CO2 to Light Olefins and Aromatics (2019) (105)
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. (2010) (102)
Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation. (2009) (101)
Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I) (2000) (96)
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. (2016) (96)
Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker (2020) (93)
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 (2011) (92)
Strongly Reducing (Diarylamino)benzene-Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation (2020) (91)
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 (2013) (90)
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow. (2013) (90)
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies. (2011) (90)
Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5 (2017) (89)
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). (2014) (89)
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? (2006) (87)
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions (2007) (87)
Vibrational modes in partially optimized molecular systems. (2007) (86)
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene (2012) (85)
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects (2013) (84)
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols. (2013) (84)
Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations (2003) (84)
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy (2016) (83)
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al). (2014) (83)
Ab initio group contribution method for activation energies for radical additions (2004) (83)
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti(IV)3(μ3-O)(O)2(COO)6] Cluster. (2015) (83)
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5 (2013) (82)
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals (2018) (82)
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study (2013) (81)
Carbon-centered radical addition and beta-scission reactions: modeling of activation energies and pre-exponential factors. (2008) (80)
The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison. (2009) (79)
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion (2016) (76)
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion (2010) (75)
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes (2014) (75)
New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties (2013) (75)
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities. (2006) (75)
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. (2013) (74)
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 (2012) (74)
Advances in Theory and Their Application within the Field of Zeolite Chemistry (2015) (70)
Mechanical energy storage performance of an aluminum fumarate metal–organic framework† †Electronic supplementary information (ESI) available: Experimental procedures, X-ray diffraction, and molecular simulation. See DOI: 10.1039/c5sc02794b (2015) (70)
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks (2017) (70)
The calculation of thermodynamic properties of molecules. (2010) (70)
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? (2005) (69)
ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. (2013) (69)
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks (2015) (69)
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 ☆ (2017) (68)
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection (2016) (66)
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks (2018) (64)
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions. (2013) (63)
Mn-salen@MIL101(Al): a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach. (2013) (63)
A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks. (2015) (63)
New V(IV)-based metal-organic framework having framework flexibility and high CO2 adsorption capacity. (2013) (62)
Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides. (2012) (62)
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al). (2012) (61)
Ab initio group contribution method for activation energies of hydrogen abstraction reactions. (2006) (61)
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations. (2013) (61)
The potential of anthocyanins from blueberries as a natural dye for cotton: A combined experimental and theoretical study (2020) (60)
Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions. (2007) (60)
Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways (2010) (59)
Suppression of the Aromatic Cycle in Methanol‐to‐Olefins Reaction over ZSM‐5 by Post‐Synthetic Modification Using Calcium (2016) (59)
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions. (2010) (58)
On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 (2013) (58)
29Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry (2011) (58)
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates (2009) (57)
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites (2015) (57)
Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations. (2011) (56)
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane (2017) (55)
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates. (2009) (55)
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization (2013) (54)
Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion. (2013) (52)
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization. (2010) (52)
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions (2014) (51)
MFI Fingerprint : How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth (2008) (51)
A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion (2019) (51)
Comparative study of various normal mode analysis techniques based on partial Hessians (2009) (49)
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow (2012) (49)
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K (2016) (49)
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes. (2016) (48)
Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach (2018) (48)
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene. (2006) (47)
Au@UiO-66: a base free oxidation catalyst (2015) (46)
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors. (2020) (45)
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks (2008) (45)
Vanadium metal–organic frameworks: structures and applications (2014) (45)
Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide (2010) (45)
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics. (2015) (45)
Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III) (2002) (44)
Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal–Organic Framework (COMOC-3) (2012) (44)
Ab initio study of free-radical polymerization: polyethylene propagation kinetics. (2006) (43)
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions. (2017) (43)
The Significance of Parameters in Charge Equilibration Models. (2011) (42)
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites (2017) (42)
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks (2018) (42)
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 (2018) (42)
Tetravalent Doping of CeO2: The Impact of Valence Electron Character on Group IV Dopant Influence (2013) (41)
Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide. (2006) (41)
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol (2015) (41)
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer (2015) (41)
An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicities. (2008) (41)
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents (2016) (40)
Reactivity of CO on Carbon-Covered Cobalt Surfaces in Fischer–Tropsch Synthesis (2014) (39)
Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach. (2012) (39)
Reactivity and aromaticity of polyaromatics in radical cyclization reactions (2004) (39)
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 (2011) (38)
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34. (2011) (36)
Hydrogen Clathrates: Next Generation Hydrogen Storage Materials (2021) (36)
Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site (2019) (36)
Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models (2012) (36)
The Remarkable Amphoteric Nature of Defective UiO‐66 in Catalytic Reactions (2017) (36)
Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure. (2018) (35)
Ab initio study of free-radical polymerization : Defect structures in poly(vinyl chloride) (2007) (35)
A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation. (2016) (35)
Hydrocarbon bond dissociation enthalpies: from substituted aromatics to large polyaromatics. (2006) (35)
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach. (2008) (34)
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks (2016) (34)
Ab initio study of free-radical polymerizations: cost-effective methods to determine the reaction rates. (2005) (34)
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations (2016) (34)
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals (2019) (33)
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 (2015) (33)
The conformational sensitivity of iterative stockholder partitioning schemes (2012) (33)
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship (2007) (33)
Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective (2019) (33)
Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations (2017) (33)
Mechanistic insight into the cyclohexene epoxidation with VO(acac)2 and tert-butyl hydroperoxide (2012) (33)
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromide versus hydride. (2009) (32)
Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism. (2011) (32)
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate (2010) (32)
UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate (2011) (31)
Reactivity Indices for Radical Reactions Involving Polyaromatics (2004) (31)
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons. (2006) (31)
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions (2016) (30)
Determination of the Nature of the Cu Coordination Complexes Formed in the Presence of NO and NH3 within SSZ-13 (2015) (30)
Bond dissociation enthalpies of large aromatic carbon-centered radicals. (2008) (30)
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : Application to radicals embedded in a crystalline environment (2006) (30)
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis (2009) (30)
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes (2019) (30)
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian. (2011) (30)
Ti-functionalized NH2-MIL-47: An effective and stable epoxidation catalyst (2013) (30)
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals. (2007) (29)
Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures. (2010) (29)
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals. (2016) (28)
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules. (2009) (28)
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts (2020) (28)
Tuning of CeO2 buffer layers for coated superconductors through doping (2012) (28)
On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework (2018) (28)
Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines. (2008) (28)
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines. (2011) (28)
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system (2011) (27)
Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal–Organic Framework UiO-66 (2019) (27)
Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: experimental and theoretical evaluation. (2006) (27)
Cutting the cost of carbon capture: a case for carbon capture and utilization. (2016) (27)
Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework (2015) (26)
DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites. (2005) (25)
Modeling elementary reactions in coke formation from first principles (2007) (25)
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants (2001) (25)
Solvent-controlled selective transformation of 2-bromomethyl-2-methylaziridines to functionalized aziridines and azetidines. (2012) (25)
Immobilization of Ir(I) complex on covalent triazine frameworks for C H borylation reactions: A combined experimental and computational study (2019) (25)
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields (2017) (25)
Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites (2020) (25)
Synthesis, characterization and sorption properties of NH2-MIL-47. (2012) (25)
The Calculation of Thermodynamic Properties of Molecules (2010) (25)
Ranking the stars: a refined Pareto approach to computational materials design. (2013) (25)
A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations. (2003) (25)
High-rate nanofluidic energy absorption in porous zeolitic frameworks (2021) (24)
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) (2010) (23)
Novel synthesis of 3,4-diaminobutanenitriles and 4-amino-2-butenenitriles from 2-(cyanomethyl)aziridines through intermediate aziridinium salts: an experimental and theoretical approach. (2007) (23)
A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons. (2008) (23)
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S : Ethers/alcohols and sulfides/thiols (2006) (23)
Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate. (2014) (23)
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system (2012) (23)
Furan-oxidation-triggered inducible DNA cross-linking: acyclic versus cyclic furan-containing building blocks--on the benefit of restoring the cyclic sugar backbone. (2011) (23)
Ab initio based thermal property predictions at a low cost: An error analysis (2014) (23)
Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small‐Pore Zeolites (2021) (22)
Competitive reactions of organophosphorus radicals on coke surfaces. (2011) (22)
The kinetics of cyclization reactions on polyaromatics from first principles. (2002) (22)
Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine (2004) (22)
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations (2008) (22)
Coordination and activation of nitrous oxide by iron zeolites (2021) (22)
Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles (2014) (21)
Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling. (2013) (21)
Controlling the tacticity in the polymerization of N-isopropylacrylamide: A computational study (2011) (21)
Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration (2017) (21)
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations (2020) (21)
Applicability of the hindered rotor scheme to the puckering mode in four-membered rings. (2006) (21)
Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD) (2015) (21)
Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid (2013) (21)
Ab initio study of poly(vinyl chloride) propagation kinetics: head-to-head versus head-to-tail additions. (2007) (20)
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. (2018) (20)
Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites. (2004) (20)
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization (2006) (20)
Collective action of water molecules in zeolite dealumination (2019) (19)
Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: puckering potential and thermodynamic properties. (2007) (19)
Ab initio and experimental study on thermally degradable polycarbonates: the effect of substituents on the reaction rates. (2001) (19)
Non-food applications of natural dyes extracted from agro-food residues: A critical review (2021) (19)
Catalytic Performance of Vanadium MIL‐47 and Linker‐Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach (2014) (19)
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach. (2009) (19)
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? (2005) (18)
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations (2021) (18)
Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments. (2006) (18)
Convergence of Atomic Charges with the Size of the Enzymatic Environment (2015) (18)
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks (2015) (18)
Evidence for a Grotthuss-Like Mechanism in the Formation of the Rhamnose Alkoxy Radical Based on Periodic DFT Calculations (2008) (18)
Free radical polymerization of ethyl methacrylate and ethyl α-hydroxy methacrylate: A computational approach to the propagation kinetics (2012) (18)
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. (2007) (18)
Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: A highly enantioselective and stable asymmetric epoxidation catalyst (2013) (18)
Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions (2020) (17)
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems. (2012) (17)
Ab initio study on elementary radical reactions in coke formation (2003) (17)
Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations. (2019) (17)
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. (2013) (17)
Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study. (2010) (16)
Facile Synthesis of Cooperative Acid–Base Catalysts by Clicking Cysteine and Cysteamine on an Ethylene-Bridged Periodic Mesoporous Organosilica (2016) (16)
Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia. (2016) (16)
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields (2013) (16)
Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials (2020) (16)
Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II). (2001) (16)
Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study. (2011) (15)
Catalytic and molecular separation properties of Zeogrids and Zeotiles (2011) (15)
Conformational sampling of macrocyclic alkenes using a Kennard-Stone-based algorithm. (2010) (15)
Towards modeling spatiotemporal processes in metal–organic frameworks (2021) (15)
Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach. (2006) (15)
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates. (2010) (14)
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. (2012) (14)
Pillared-layered metal–organic frameworks for mechanical energy storage applications (2019) (14)
Bifunctional acid–base catalyzed reactions in zeolites from the HSAB viewpoint (2006) (14)
Acidity Constant (pK a) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods (2016) (14)
Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations (2019) (14)
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments. (2008) (14)
The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules (2006) (14)
First-principles calculation of the EPR g tensor in extended periodic systems (2006) (14)
Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis (2007) (13)
Comparative study of kinetics and reactivity indices of free radical polymerization reactions (2005) (13)
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5. (2019) (13)
DFT-EPR study of radiation-induced radicals in α-D-glucose (2004) (13)
Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds. (2012) (13)
Is the error on first-principles volume predictions absolute or relative? (2016) (13)
Accurate prediction of 1H chemical shifts in interstrand cross-linked DNA (2013) (12)
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study (2014) (12)
N-Alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines. (2005) (12)
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks. (2018) (11)
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance. (2017) (11)
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks (2018) (11)
Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-catechol. (2019) (11)
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a periodic mesoporous organosilica support (2016) (11)
Crystal structure prediction for iron as inner core material in heavy terrestrial planets (2011) (11)
Texture Formation in Polycrystalline Thin Films of All‐Inorganic Lead Halide Perovskite (2020) (11)
Solution enthalpy of Po and Te in solid lead–bismuth eutectic (2014) (11)
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. (2011) (10)
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks (2008) (10)
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) (2019) (10)
Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions. (2018) (10)
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation. (2021) (10)
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications (2017) (10)
Porous organic polymers as metal free heterogeneous organocatalysts (2021) (10)
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction (2020) (10)
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth. (2011) (9)
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons (2007) (9)
Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines. (2017) (9)
Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation (2020) (9)
Synthesis of tricyclic phosphonopyrrolidines via IMDAF: experimental and theoretical investigation of the observed stereoselectivity. (2008) (9)
Review The overview of N-rich antennae investigated in lanthanide-based temperature sensing. (2021) (8)
Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes (2019) (8)
PPV Polymerization through the Gilch Route: Diradical Character of Monomers. (2015) (8)
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials (2017) (8)
Use of 3-Hydroxy-4-(trifluoromethyl)azetidin-2-ones as Building Blocks for the Preparation of Trifluoromethyl-Containing Aminopropanes, 1,3-Oxazinan-2-ones, Aziridines, and 1,4-Dioxan-2-ones (2018) (8)
Access to Biorenewable and CO2-Based Polycarbonates from Exovinylene Cyclic Carbonates (2021) (8)
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development (2021) (8)
Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes. (2015) (8)
A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins. (2021) (8)
v-representability of one-body density matrices (2001) (7)
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments. (2009) (7)
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics. (2011) (7)
The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting (2015) (7)
Elucidation of the pre-nucleation phase directing metal-organic framework formation (2021) (7)
Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride). (2009) (7)
Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature (2015) (7)
First Principle Chemical Kinetics in Zeolites: The Methanol‐to‐Olefin Process as a Case Study (2015) (7)
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes (2019) (7)
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. (2020) (7)
Vibrational fingerprint of the absorption properties of UiO-type MOF materials (2016) (7)
Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: ethers and alcohols, or sulfides and thiols. (2005) (7)
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals (2019) (6)
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics. (2014) (6)
Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles. (2008) (6)
A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides (2022) (6)
Theoretical study on the structural properties of various solvated metalated 3-halo-1-azaallylic anions. (2009) (6)
Truly combining the advantages of polymeric and zeolite membranes for gas separations (2022) (6)
A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity (2010) (6)
Publisher’s Note: “An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities” [J. Chem. Phys.124, 044314 (2006)] (2006) (6)
Critical analysis of the accuracy of models predicting or extracting liquid structure information. (2014) (6)
Stable amorphous solid dispersion of flubendazole with high loading via electrospinning. (2022) (6)
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction (2015) (5)
Micropatterning of polyurethanes with lasers (2002) (5)
Electronic properties of heterogenized Ru(ii) polypyridyl photoredox complexes on covalent triazine frameworks (2019) (5)
Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach. (2017) (5)
Tandem Addition of Phosphite Nucleophiles Across Unsaturated Nitrogen-Containing Systems: Mechanistic Insights on Regioselectivity. (2017) (5)
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions (2022) (5)
Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues. (2015) (5)
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling (2018) (5)
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations. (2014) (4)
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state (2003) (4)
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks. (2008) (4)
Ab initio study of the trapping of polonium on noble metals (2016) (4)
Density functional theory as a tool for the structure determination of radiation‐induced bioradicals (2004) (4)
Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides. (2005) (4)
Ab initio studies of thermal syn-elimination reactions in carbonates: Effect of structure on reactivity (2002) (4)
Refinement of the supramolecular concept in methanol-to-olefin catalysis (2007) (4)
Frontiers in Modeling Metal–Organic Frameworks (2019) (4)
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) (2021) (4)
N-rich porous polymer with isolated Tb3+-ions displays unique temperature dependent behavior through the absence of thermal quenching. (2020) (3)
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol. (2012) (3)
Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage (2021) (3)
Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer-PSS-1. (2017) (3)
Entropy-driven chemisorption of NO(x) on phosphotungstic acid. (2012) (3)
Mechanical Properties from Periodic Plane Wave QM Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework (2015) (3)
Formation of Fluorinated Amido Esters through Unexpected C3-C4 Bond Fission in 4-Trifluoromethyl-3-oxo-β-lactams. (2018) (3)
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts (2021) (3)
X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models. (2006) (3)
Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio‐Catechol (2020) (3)
Editorial overview: Frontiers of chemical engineering: Molecular modeling (2019) (2)
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA‐1 (2015) (2)
Publisher Correction: Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process (2018) (2)
Ab initio EPR study of S −3 and Se −3 defects in alkali halides (2005) (2)
Correction: Au@UiO-66: a base free oxidation catalyst (2015) (2)
Regioselectivity in the Ring Opening of Non-Activated Aziridines (2012) (2)
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature (2002) (2)
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability (2014) (2)
Entropy contributions to transition state modeling (2017) (2)
A Recent Development in Computational Chemistry: Chemical Reactions from First Principles Molecular Dynamics Simulations (2003) (2)
Insights into the Mechanism and Reactivity of Zeolite-Catalyzed Alkylphenol Dealkylation (2022) (2)
Frontispiece: Overview of N‐Rich Antennae Investigated in Lanthanide‐Based Temperature Sensing (2021) (2)
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations (2005) (2)
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach (2016) (2)
A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles (2022) (2)
Theoretical Tool Box for a Better Catalytic Understanding (2017) (2)
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations (2020) (2)
X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models. (2006) (2)
Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring† (2021) (2)
Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X‐Ray Diffraction Protocol (2021) (2)
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” (2017) (1)
Titelbild: A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment (Angew. Chem. 28/2008) (2008) (1)
Cover Picture: A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment (Angew. Chem. Int. Ed. 28/2008) (2008) (1)
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films (2022) (1)
Front Cover: Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory (ChemPhysChem 4/2018) (2018) (1)
Dynamic evolution of catalytic active sites within zeolite catalysis (2021) (1)
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity (2003) (1)
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines (2020) (1)
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 (2009) (1)
Mechanical energy storage performance of an aluminum fumarate metal – organic framework † EDGE ARTICLE (2015) (1)
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion (2008) (1)
Synthesis of Nitrile-Functionalized Polydentate N-Heterocycles as Building Blocks for Covalent Triazine Frameworks (2021) (1)
Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6 (2013) (1)
Quantum Free Energy Profiles for Molecular Proton Transfers (2022) (1)
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach (2015) (1)
Inside Back Cover: Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics (Chem. Eur. J. 26/2015) (2015) (1)
UvA-DARE Acidity Constant (pKa) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods Acidity Constant (p K a ) Calculation of Large Solvated Dye Molecules : Evaluation of Two Advanced Molecular Dynamics Methods (2016) (1)
Cover Picture: Insight into the Solvation and Isomerization of 3‐Halo‐1‐azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments (Chem. Eur. J. 3/2009) (2009) (1)
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics (2023) (1)
Machine learning potentials for metal-organic frameworks using an incremental learning approach (2023) (1)
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison (2012) (1)
Interfacial study of clathrates confined in reversed silica pores (2021) (1)
Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste (2023) (1)
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility (2012) (1)
Reaction of electrophilic allyl halides with amines : A reinvestigation (2006) (1)
Covalent Organic Framework supported Palladium Catalysts (2022) (1)
gy storage performance of an aluminum fumarate metal – organic framework † (2015) (1)
Solvent‐Controlled Selective Transformation of 2‐Bromomethyl‐2‐methylaziridines to Functionalized Aziridines and Azetidines. (2012) (0)
OPERANDO MODELLING OF FUNCTIONAL NANOPOROUS MATERIALS (2021) (0)
Pyrene-Based Covalent Organic Frameworks for Photocatalytic Hydrogen Peroxide Production. (2023) (0)
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks (2023) (0)
Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al). (2021) (0)
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks (2018) (0)
Absorbing Stress via Molecular Crumple Zones: Strain Engineering Flexibility Into the Rigid UiO-66 Material (2023) (0)
Materials for a changing planet (2022) (0)
Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials (2022) (0)
Novel computational tools: general discussion. (2021) (0)
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals (2019) (0)
Titelbild: Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small‐Pore Zeolites (Angew. Chem. 18/2021) (2021) (0)
ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and ac-curate force fields to enable high-throughput screenings (2023) (0)
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals (2018) (0)
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions (2022) (0)
Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen (2021) (0)
Rücktitelbild: Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio‐Catechol (Angew. Chem. 8/2020) (2020) (0)
How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW Zeolite: A Combined Computational‐Experimental Investigation (2022) (0)
Cover Picture: Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small‐Pore Zeolites (Angew. Chem. Int. Ed. 18/2021) (2021) (0)
Influence of Number of Ligands and Point Group on the Electronic Structure of Co2+ Aqua-Complexes. (2022) (0)
Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation (2023) (0)
Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study (2020) (0)
Linker Engineering of 2D Imine Covalent Organic Frameworks for the Heterogeneous Palladium-Catalyzed Suzuki Coupling Reaction. (2022) (0)
Recyclable rhodium catalyst anchored onto bipyridine covalent triazine framework for transfer hydrogenation of N-heteroarenes in water (2023) (0)
Unexpected formation of 2,2‐dichloro‐N‐(chloromethyl)acetamides during attempted Staudinger 2,2‐dichloro‐β‐lactam synthesis (2021) (0)
A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides (2022) (0)
How the Layer Alignment in Two-Dimensional Nanoporous Covalent Organic Frameworks Impacts Its Electronic Properties (2022) (0)
Simulations in the era of exascale computing (2023) (0)
Back Cover: Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio‐Catechol (Angew. Chem. Int. Ed. 8/2020) (2020) (0)
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data (2019) (0)
Challenges in modeling spatiotemporal phenomena in metal-organic frameworks (2023) (0)
Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study. (2020) (0)
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach (2012) (0)
Theoretical investigation of silica nanoparticles in zeolite aggregation (2008) (0)
Tailoring metal-organic frameworks for adsorption applications (2014) (0)
Crystalline Fe under TPa pressures: simple or complex? (2010) (0)
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics (2013) (0)
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process (2006) (0)
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process (2005) (0)
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications (2014) (0)
New quasi-1D materials: DFT-study of breathing metal-organic frameworks (2014) (0)
Novel Synthesis of 3,4‐Diaminobutanenitriles and 4‐Amino‐2‐butenenitriles from 2‐(Cyanomethyl)aziridines Through Intermediate Aziridinium Salts: An Experimental and Theoretical Approach. (2007) (0)
Vanadium Metal—Organic Frameworks: Structures and Applications (2014) (0)
PRAGMATIC BAND GAP CALCULATIONS AS A 'SIEVE' FOR EXPERIMENTAL TABULATIONS (2012) (0)
pH sensitivity of Azo Dyes (2012) (0)
Effect of linker substituents on the epoxidation performance of V-MIL-47 (2011) (0)
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents (2009) (0)
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics (2010) (0)
Stereoselective Synthesis of cis‐3,4‐Disubstituted Piperidines Through Ring Transformation of 2‐(2‐Mesyloxyethyl)azetidines. (2012) (0)
Regio‐ and Stereospecific Ring Opening of 1,1‐Dialkyl‐2‐(aryloxymethyl)aziridinium Salts by Bromide. (2006) (0)
Structure prediction in the Zn-Al-O phase diagram (2011) (0)
Effect of the (n +1) residue on peptide deamidation (2012) (0)
Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5 (2010) (0)
A mechanistic investigation of the manganese-salen epoxidation (2014) (0)
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity (2012) (0)
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks (2008) (0)
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition (2010) (0)
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs (2012) (0)
Elementary reactions in the MTO process: are we finally on the right track? (2006) (0)
First principle kinetic studies of zeolite-catalyzed reactions relevant for the MTO process (2011) (0)
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study (2012) (0)
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics (2013) (0)
Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks (2016) (0)
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study (2012) (0)
DFT-based elucidation of asparagine deamidation in peptides (2010) (0)
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective (2011) (0)
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34 (2011) (0)
First-principle kinetic study of butene cracking on H-ZSM-5 (2014) (0)
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach (2008) (0)
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers (2016) (0)
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates (2010) (0)
Rücktitelbild: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. 50/2011) (2011) (0)
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics (2013) (0)
Understanding framework flexibility of periodic structures by Monte Carlo simulation (2011) (0)
Quasi-1D physics in breathing metal-organic frameworks (2014) (0)
Cover Picture: Suppression of the Aromatic Cycle in Methanol‐to‐Olefins Reaction over ZSM‐5 by Post‐Synthetic Modification Using Calcium (ChemCatChem 19/2016) (2016) (0)
On the development of a partial vibrational analysis within a QM/MM approach (2008) (0)
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion (2009) (0)
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective (2009) (0)
Molecular modeling of the enantioselective titaniumtartrate catalyst (2012) (0)
Mechanistic investigation of the enantioselective titaniumtartrate catalyst (2012) (0)
Modeling Lewis catalyzed reactions in Metal Organic Frameworks (2011) (0)
Deamidation of peptides: succinimide hydrolysis pathways (2011) (0)
Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts (2010) (0)
Normal mode analysis of macromolecular systems with the mobile block Hessian method (2015) (0)
Back Cover: Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer–PSS‐1 (Chem. Eur. J. 47/2017) (2017) (0)
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 (Eur. J. Org. Chem. 6/2015) (2015) (0)
Theorethical thermochemistry of Po interacting with LBE and filter materials (2012) (0)
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process (2011) (0)
The valorization of natural colorants from waste streams and subsequent application on fibers (2018) (0)
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points (2012) (0)
Peptide deamidation : effect of neighboring residues (2011) (0)
Free energy profile of 'breathing' flexible porous frameworks (2012) (0)
Theoretical study on elementary reaction steps in the methanol-to-olefin process (2006) (0)
First principle kinetics studies of zeolite catalyzed reactions (2010) (0)
Tuning of CeO2 buffer layers for coated superconductors through metal doping (2011) (0)
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations (2012) (0)
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation. (2006) (0)
Development of metal organic frameworks as heterogeneous catalysts (2010) (0)
Modeling aldol condensations in UiO-66 type materials (2014) (0)
Click/transclick reactions in combination with CRP: 'TAD's the spirit' (2014) (0)
Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5 (2006) (0)
RESEARCH ARTICLE Semi-analytical mean-eld model for predicting breathing in Metal-Organic Frameworks (2015) (0)
Synthesis of 3‐Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism. (2011) (0)
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method (2009) (0)
Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions (2012) (0)
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins (2009) (0)
Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations (2014) (0)
Inside Back Cover: Mechanistic Studies on Chabazite‐Type Methanol‐to‐Olefin Catalysts: Insights from Time‐Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations (ChemCatChem 1/2013) (2013) (0)
Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges? (2012) (0)
Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water (2016) (0)
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study (2011) (0)
Defect engineering of UiO-66 using 4-sulfobenzoic acid (2017) (0)
Ab initio parameterized force field for the metal-organic framework MIL-53(Al) (2012) (0)
Methanol-to-Propylene: structure performance descriptors and the long-overlooked role of Lewis acidity (2018) (0)
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective (2009) (0)
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective (2010) (0)
Computational study on the formation of N-spiro bis-Aziridinium ions and their Nucleophile-induced ring opening reactions (2012) (0)
Formation of structural defects in Poly(Vinyl Chloride): a microscopic investigation (2006) (0)
Selectivity prediction: making the comparison between extended cluster and periodic calculations (2012) (0)
The influence of immobilization on the selectivity of Jacobsen-salen complexes (2014) (0)
Design of enantioselective catalysts in MOF architectures : a combined computational and experimental approach (2013) (0)
First principle chemical kinetics: from gas phase to supramolecular systems (2008) (0)
Efficient frequency calculations in QM / MM using the Mobile Block Hessian method (2010) (0)
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 (2012) (0)
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates (2008) (0)
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene (2010) (0)
Works Title Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites Permalink (2017) (0)
First principle study on the kinetics of zeolite-catalyzed methylation reactions (2011) (0)
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy (2012) (0)
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene (2010) (0)
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling (2014) (0)
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives (2011) (0)
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites (2010) (0)
Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams (2013) (0)
Competitive pathways for peptide deamidation (2011) (0)
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan (2012) (0)
QM metadynamics study on asparagine deamidation in proteins (2010) (0)
QM Metadynamics study on peptide deamidation (2010) (0)
Modelling the effect of linker substituents on reactions in MOFs (2013) (0)
The ground state elemental crystals as a benchmark set for solid state DFT properties (2012) (0)
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications (2013) (0)
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations (2009) (0)
Bond dissociation & electronegativity equalization (2012) (0)
Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques (2015) (0)
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. (2012) (0)
Engineering light-absorption in functionalized UiO-66 frameworks (2015) (0)
Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl 2 O 4 , ZnGa 2 O 4 and ZnIn 2 (2011) (0)
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47 (2012) (0)
Understanding experiments : the power of first principle simulations of metal-organic frameworks (2015) (0)
Calculation of Hydrocarbon Bond Dissociation Energies in a Computationally Efficient Way (2019) (0)
Triazolinediones enabling click and transclick reactions (2014) (0)
Exploring the potential of anthocyanins as a natural dye for non-food applications (2019) (0)
Theoretical study of adsorption complexes in H-ZSM-5 (2010) (0)
Finding candidate materials for the first wall of fusion reactors by an inverse strategy (2012) (0)
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics (2010) (0)
Molecular modeling within zeolite catalysis : the methanol-to-olefin process as a case study (2018) (0)
DFT calculations on aziridines within the supermolecule approach (2012) (0)
Back Cover: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. Int. Ed. 50/2011) (2011) (0)
Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory Permalink (2018) (0)
First principle chemical kinetics: from isolated molecules to supramolecular systems (2008) (0)
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study (2012) (0)
First principle chemical kinetics in nanoporous materials (2009) (0)
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process (2011) (0)
Trans effect: withdrawing electrons from the reactive region (2012) (0)
Understanding framework flexibility by Monte Carlo simulation (2011) (0)
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study (2012) (0)
Featured online at Advanced Engineering: Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid (2013) (0)
Formation mechanisms for new zeolite materials from a molecular modeling perspective (2008) (0)
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials (2013) (0)
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide (2011) (0)
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 q (2016) (0)
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics (2013) (0)
Using density functional theory for estimating force field parameters (2012) (0)
Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines (2011) (0)
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites (2010) (0)
DFT study of La2Ce2O7 : a question of order (2011) (0)
Scope and Mechanism of the [4 + 3] Cycloaddition Reaction of Furfuryl Cations. (2012) (0)
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks (2011) (0)
High-pressure behavior of Metal-Organic Frameworks: Case of the MIL-53’s family (2017) (0)
Charge transfer in polarizable force fields: importance of the electronic kinetic energy (2014) (0)
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach (2012) (0)
Structural trends and band gaps within the Al-Zn-O system (2012) (0)
Molecular modeling of enantioselective catalysis in chiral MOFs (2011) (0)
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory (2008) (0)
Nucleophile-Dependent Regioselective Ring-Opening of 2-Substituted N,N-Dibenzylaziridinium Ions: Bromide versus Hydride. (2009) (0)
Modelling citronellal cyclization in Cu3(BTC)2 (2011) (0)
Valence force fields for microporous materials (2012) (0)
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach (2014) (0)
Introducing BSSE as an extra energy term in molecular dynamics (2011) (0)
Constant load testing with in-situ hydrogen charging on martensitic ultra (2011) (0)
Investigation of confinement effects on zeolite-catalyzed methylation reactions (2011) (0)
How does alkene epoxidation with TBHP occur in MIL-47? (2010) (0)
Modeling elementary reactions in coke formation from principles (2006) (0)
Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose (2014) (0)
Kinetic study of methylation reactions in zeolites (2011) (0)
Naphtalene derivatives in the MTO process from a molecular modeling perspective : reactive species or cokes ? (2009) (0)
Theoretical study on elementary reactions in the methanol-to-olefin process (2006) (0)
An REMD and QM/MM study into the sequence effect on asparagine deamidation (2012) (0)
Non-covalent force field expressed in terms of spherical density functions (2018) (0)
Deactivation of the catalyst during the MTO process from a molecular modeling perspective (2009) (0)
Engineering light-absorption in MOFs: combined experimental and theoretical study of UiO-66 (2015) (0)
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots (2013) (0)
On the structures and energetics of Cationic Rhodium Monodentate Phosphoramidite Complexes (2009) (0)
Tackling the methanol-to-olefin problem through theoretical calculations : direct mechanisms vs. hydrocarbon pool model (2007) (0)
Ab initio rate coefficients for hydrogen abstraction reactions (2006) (0)
An extended Pareto approach to computational materials design (2013) (0)
ynamic nature of the rigid UiO-66 metal – organic framework † (2018) (0)
The pH-sensitive properties of azo dyes in aqueous environment (2012) (0)
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites (2008) (0)
Stereoselectivity in furfural cation (4+3) cycloadditions (2016) (0)
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? (2009) (0)
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 (2011) (0)
Erratum: Density functional theory study ofLa2Ce2O7: Disordered fluorite versus pyrochlore structure [Phys. Rev. B84, 054110 (2011)] (2015) (0)
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study (2010) (0)
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology (2012) (0)
Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47 (2015) (0)
Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid (2012) (0)
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process (2012) (0)
Cover Picture: The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling Study (ChemCatChem 3/2009) (2009) (0)
Cover Picture: Competitive Reactions of Organophosphorus Radicals on Coke Surfaces (Chem. Eur. J. 43/2011) (2011) (0)
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 (2014) (0)
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV (2011) (0)
Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties (2013) (0)
Cover Picture: Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H‐SAPO‐34 (Chem. Eur. J. 33/2011) (2011) (0)
Modeling citronellal cyclization in Cu3BTC2 and UiO-66 (2010) (0)
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting (2008) (0)
Theoretical study on the effect of methylene functionalization in zeolites (2006) (0)
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies (2012) (0)
First-principles calculation of EPR parameters in extended periodic systems (2005) (0)
Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values (2007) (0)
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis (2012) (0)
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment (2009) (0)
Unraveling the mechanism of the manganese-salen epoxidation (2014) (0)
Modulating active sites in MOFs for improved Lewis acid or base catalysis (2013) (0)
Zeolite Topology and Reactor Con fi guration on the Direct Conversion of CO 2 to Light Ole fi ns and Aromatics (2019) (0)
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis (2012) (0)

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