Michel Waroquier

Michel Waroquier's AcademicInfluence.com Rankings

Michel Waroquier

Chemistry

#3894

World Rank

#4941

Historical Rank

Computational Chemistry

#40

World Rank

#40

Historical Rank

Physical Chemistry

#569

World Rank

#621

Historical Rank

chemistry Degrees

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Chemistry

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Michel Waroquier'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

Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr). (2013) (728)
Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks. (2012) (341)
Coexistence in odd-mass nuclei (1983) (300)
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)
A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment. (2008) (215)
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment. (2013) (215)
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process. (2006) (214)
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)
Collective bands in even mass Sn isotopes (1979) (128)
A shell-model description of 0+ intruder states in even-even nuclei (1987) (127)
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)
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input (2015) (117)
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol‐to‐Olefin Conversion in H‐ZSM‐5 (2011) (114)
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals. (2005) (114)
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation. (2010) (102)
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations (2002) (99)
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. (2016) (96)
Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I) (2000) (96)
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 (2011) (92)
Nuclear symmetry energy and the neutron skin in neutron-rich nuclei (2003) (90)
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 (2013) (90)
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies. (2011) (90)
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions (2007) (87)
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? (2006) (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)
Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations (2003) (84)
Ab initio group contribution method for activation energies for radical additions (2004) (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)
New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties (2013) (75)
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion (2010) (75)
First principles based group additive values for the gas phase standard entropy and heat capacity of hydrocarbons and hydrocarbon radicals. (2008) (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)
Mixed-symmetry states in the neutron-proton interacting boson model (1985) (70)
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks (2017) (70)
Advances in Theory and Their Application within the Field of Zeolite Chemistry (2015) (70)
ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. (2013) (69)
Triaxial shapes in the interacting boson model (1984) (69)
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? (2005) (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)
A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks. (2015) (63)
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions. (2013) (63)
Mechanistic Studies on Chabazite‐Type Methanol‐to‐Olefin Catalysts: Insights from Time‐Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations (2013) (62)
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)
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations. (2013) (61)
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)
Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions. (2007) (60)
An extension of the interacting boson model and its application to the even-even Gd isotopes (1982) (59)
An effective Skyrme-type interaction for nuclear structure calculations (1983) (59)
Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways (2010) (59)
Saturation of nuclear matter and short-range correlations. (2003) (58)
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions. (2010) (58)
29Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry (2011) (58)
On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 (2013) (58)
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites (2015) (57)
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates (2009) (57)
Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations. (2011) (56)
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)
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization. (2010) (52)
Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion. (2013) (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)
On quasiparticle interactions in the spherical N = 82 doubly even nuclei (1971) (51)
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions. (2010) (51)
A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion (2019) (51)
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems. (2007) (50)
Comparative study of various normal mode analysis techniques based on partial Hessians (2009) (49)
The level structure of 114Cd from (n, γ) and (d, p) studies☆ (1984) (49)
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K (2016) (49)
Hydrogen radical additions to unsaturated hydrocarbons and the reverse beta-scission reactions: modeling of activation energies and pre-exponential factors. (2010) (49)
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms (2003) (47)
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene. (2006) (47)
An RPA model for the description of one-nucleon emission processes and application to 16O(γ, N) reactions (1988) (47)
Au@UiO-66: a base free oxidation catalyst (2015) (46)
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)
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors. (2020) (45)
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. (2009) (45)
Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III) (2002) (44)
REARRANGEMENT EFFECTS IN SHELL-MODEL CALCULATIONS USING DENSITY-DEPENDENT INTERACTIONS (1987) (44)
Description of the low-lying levels in /sup 112,114/Cd (1982) (43)
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions. (2017) (43)
Ab initio study of free-radical polymerization: polyethylene propagation kinetics. (2006) (43)
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks (2018) (42)
The Significance of Parameters in Charge Equilibration Models. (2011) (42)
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 (2018) (42)
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol (2015) (41)
Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide. (2006) (41)
An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicities. (2008) (41)
The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite‐Type Catalyst: A Molecular Modeling Study (2009) (40)
Reactivity and aromaticity of polyaromatics in radical cyclization reactions (2004) (39)
Reactivity of CO on Carbon-Covered Cobalt Surfaces in Fischer–Tropsch Synthesis (2014) (39)
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 (2011) (38)
Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models (2012) (36)
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34. (2011) (36)
The Remarkable Amphoteric Nature of Defective UiO‐66 in Catalytic Reactions (2017) (36)
Electroinduced two-nucleon knockout and correlations in nuclei (1997) (36)
g-Boson excitations in the interacting boson model (1983) (36)
Hydrocarbon bond dissociation enthalpies: from substituted aromatics to large polyaromatics. (2006) (35)
Ab initio study of free-radical polymerization : Defect structures in poly(vinyl chloride) (2007) (35)
Intruder states in odd-mass and odd-odd nuclei (1988) (35)
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks (2016) (34)
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations (2016) (34)
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach. (2008) (34)
Ab initio study of free-radical polymerizations: cost-effective methods to determine the reaction rates. (2005) (34)
Mechanistic insight into the cyclohexene epoxidation with VO(acac)2 and tert-butyl hydroperoxide (2012) (33)
The conformational sensitivity of iterative stockholder partitioning schemes (2012) (33)
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals (2019) (33)
Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations (2017) (33)
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship (2007) (33)
Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism. (2011) (32)
SHELL-MODEL CALCULATIONS ON THE N = 82 ODD-PROTON NUCLEI. II. (1970) (32)
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromide versus hydride. (2009) (32)
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate (2010) (32)
Coexistence of spherical and deformed states near closed shells (1976) (31)
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons. (2006) (31)
Evidence for very large deformation in neutron deficient nuclei with Zapprox. =40 (1984) (31)
Reactivity Indices for Radical Reactions Involving Polyaromatics (2004) (31)
UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate (2011) (31)
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)
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian. (2011) (30)
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes (2019) (30)
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis (2009) (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)
Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines. (2008) (28)
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules. (2009) (28)
Effects of self-consistency in a Green’s function description of saturation in nuclear matter (2002) (28)
On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework (2018) (28)
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines. (2011) (28)
Effects of the final-state interaction in (γ, pn) and (γ, pp) processes (1993) (27)
ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature. (2009) (27)
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)
Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: experimental and theoretical evaluation. (2006) (27)
The importance of intruder states in 114Cd (1982) (26)
The hexadecapole degree of freedom in rotational nuclei (1981) (26)
Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework (2015) (26)
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields (2017) (25)
Solvent-controlled selective transformation of 2-bromomethyl-2-methylaziridines to functionalized aziridines and azetidines. (2012) (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)
DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites. (2005) (25)
Synthesis, characterization and sorption properties of NH2-MIL-47. (2012) (25)
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: principles and practice. (2008) (24)
Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters. (2008) (24)
M1 transition strengths in the neutron-proton interacting boson model (1984) (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)
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) (2010) (23)
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system (2012) (23)
A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons. (2008) (23)
Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate. (2014) (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)
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)
Self-consistent solution of the second-order Dyson equation for single-particle propagators, with application to the spectral functions of 48Ca (1991) (22)
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations (2008) (22)
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)
Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid (2013) (21)
Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study. (2008) (21)
Equivalence of the spherical and deformed shell-model approach to intruder states (1989) (21)
A mean-field description of (γ, pi) cross sections at medium energies (1987) (21)
On the nature of the isometric state in the doubly-even N = 82 nuclei (1971) (21)
Controlling the tacticity in the polymerization of N-isopropylacrylamide: A computational study (2011) (21)
Applicability of the hindered rotor scheme to the puckering mode in four-membered rings. (2006) (21)
Self-consistent solution of Dyson's equation up to second order for atomic systems (2001) (20)
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization (2006) (20)
Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites. (2004) (20)
Partitioning of the molecular density matrix over atoms and bonds. (2010) (20)
Ab initio study of poly(vinyl chloride) propagation kinetics: head-to-head versus head-to-tail additions. (2007) (20)
Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: puckering potential and thermodynamic properties. (2007) (19)
Aspects of the final-state interaction and long-range correlations in quasi-elastic (e, e′p) and (e, e′n) reactions (1989) (19)
Deformed 9/2/sup +/ proton-hole states in odd-A I nuclei (1977) (19)
Unified model calculations for the N = 83 nuclei (1971) (19)
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach. (2009) (19)
Ab initio and experimental study on thermally degradable polycarbonates: the effect of substituents on the reaction rates. (2001) (19)
Catalytic Performance of Vanadium MIL‐47 and Linker‐Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach (2014) (19)
The Jπ = 92+ bands in odd-mass Sb and I isotopes: Evidence for deformed states? (1977) (19)
Description of positive parity bands in odd-mass in isotopes (1977) (18)
Pion photoproduction through the Δ resonance region: relativistic versus non-relativistic unitary models (1995) (18)
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. (2007) (18)
Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments. (2006) (18)
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? (2005) (18)
Free radical polymerization of ethyl methacrylate and ethyl α-hydroxy methacrylate: A computational approach to the propagation kinetics (2012) (18)
Evidence for a Grotthuss-Like Mechanism in the Formation of the Rhamnose Alkoxy Radical Based on Periodic DFT Calculations (2008) (18)
Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals (2004) (18)
Multilevel description of the Rh isotopes in the interacting boson-fermion model (1985) (17)
Fragmentation of single-particle strength in spherical open-shell nuclei: Application to the spectral functions in 142Nd (1993) (17)
Radiation-induced radicals in glucose-1-phosphate. II. DFT analysis of structures and possible formation mechanisms. (2008) (17)
Combined electron magnetic resonance and density functional theory study of 10 K X-irradiated beta-D-fructose single crystals. (2008) (17)
On the identity of the radiation-induced stable alanine radical. (2010) (17)
Extended-Skyrme-force calculation: Theoretical description and application to Ca and Sn isotopes (1979) (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)
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)
Possible evidence for microsecond shape isomerism in Tl isotopes (1975) (17)
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties (1981) (16)
Self-consistent solution of Dyson’s equation up to second order for open-shell atomic systems (2002) (16)
Unified description of odd-mass indium nuclei I. General theory and comparison to /sup 1/13In and /sup 1/15In levels populated in the decay of /sup 1/13Sn and /sup 1/15Cd/sup m/,g (1978) (16)
Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II). (2001) (16)
Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study. (2010) (16)
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields (2013) (16)
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei (1984) (15)
Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study. (2011) (15)
Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radical. (2011) (15)
Studies of single-neutron holes in the transitional nuclei N = 83–89: The 142Ce(d, t)141Ce and 142Ce(3He, α)141Ce pick-up reactions (1979) (15)
Conformational sampling of macrocyclic alkenes using a Kennard-Stone-based algorithm. (2010) (15)
Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO‐66 (2018) (15)
Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach. (2006) (15)
Radiation-induced radicals in glucose-1-phosphate. I. Electron paramagnetic resonance and electron nuclear double resonance analysis of in situ X-irradiated single crystals at 77 K. (2008) (15)
Tentative structures for the radiation-induced radicals in crystalline β-D-fructose using density functional theory (2002) (15)
Catalytic and molecular separation properties of Zeogrids and Zeotiles (2011) (15)
Solved? The reductive radiation chemistry of alanine. (2014) (15)
Structure of the energy levels of 53, 55, 57Mn from the (d, 3He) reaction on iron isotopes at 80 MeV (1983) (14)
Bifunctional acid–base catalyzed reactions in zeolites from the HSAB viewpoint (2006) (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)
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments. (2008) (14)
Pillared-layered metal–organic frameworks for mechanical energy storage applications (2019) (14)
Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives. (2010) (14)
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates. (2010) (14)
ON THE RELATIONSHIP BETWEEN SINGLE-PARTICLE OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX FOR MANY-FERMION SYSTEMS. (1993) (14)
Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT. (2010) (14)
The U(5) → O(6) transition in the U (6/12) supersymmetry scheme and its application to the odd-A Rh isotopes (1984) (14)
First-principles calculation of the EPR g tensor in extended periodic systems (2006) (14)
Surface segregation in CuPt alloys by means of an improved modified embedded atom method (2007) (14)
Do proton-neutron pairs behave like quasideuterons in the photoabsorption process? (1992) (14)
The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules (2006) (14)
Nuclear structure of the heavyN=82 isotones:144Sm and146Gd (1974) (13)
HIGH-SPIN 1P-1H CONFIGURATIONS IN SN-116 AND THEIR FRAGMENTATION AS SEEN IN THE REACTIONS SN-116(-]P,P'), SN-116(E,E'), IN-115(3HE,D) AND IN-115(ALPHA, T) (1986) (13)
Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C, N, O) molecules. (2006) (13)
Comparative study of kinetics and reactivity indices of free radical polymerization reactions (2005) (13)
DFT-EPR study of radiation-induced radicals in α-D-glucose (2004) (13)
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5. (2019) (13)
Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis (2007) (13)
Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds. (2012) (13)
On meson-exchange and Δ-isobar currents in the two-nucleon photoabsorption mechanism (1994) (12)
Antisymmetry in the three-nucleon-interaction matrix elements (1976) (12)
Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K. (2011) (12)
Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals. (2010) (12)
Proton spectral functions for the hole states in 89Y using a self-consistent microscopic formalism (1990) (12)
Accurate prediction of 1H chemical shifts in interstrand cross-linked DNA (2013) (12)
Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals. (2006) (12)
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study (2014) (12)
Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. (2012) (12)
Short-range correlations in (e,e′p) and (e,e′pp) reactions on complex nuclei (1995) (12)
N-Alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines. (2005) (12)
Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum. (2013) (11)
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks. (2018) (11)
Crystal structure prediction for iron as inner core material in heavy terrestrial planets (2011) (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)
Study of 116sn via neutron pickup and proton stripping reactions (1990) (11)
Center-of-mass effects on the quasihole spectroscopic factors in the O-16(e,e ' p) reaction. (1998) (11)
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction (2020) (10)
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation. (2000) (10)
High spin states and the boson cut-off in rotational nuclei (1983) (10)
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)
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons (2007) (9)
Two-nucleon knockout contributions to the 12C(e, e′p) reaction in the dip and Δ (1232) regions (1994) (9)
Proton hole states in 208Pb, studied by means of a self-consistent solution of the second-order Dyson equation for single-particle propagators (1993) (9)
Synthesis of tricyclic phosphonopyrrolidines via IMDAF: experimental and theoretical investigation of the observed stereoselectivity. (2008) (9)
Quasi-elastic 16O(e, e′ p) cross sections in a self-consistent microscopic model (1989) (9)
Unified description of odd-mass In nuclei. III. Application to /sup 119,121/In (1980) (9)
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)
Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes (2019) (8)
Nuclear temperature effects in the scission-point model of nuclear fission (1983) (8)
On the systematics of the li132 single-particle level in the N=83 isotones (1975) (8)
Collective bands in doubly even Sn nuclei (1981) (8)
Radiation products at 77 K in trehalose single crystals: EMR and DFT analysis. (2012) (8)
PPV Polymerization through the Gilch Route: Diradical Character of Monomers. (2015) (8)
Density-functional study of S-2(-) defects in alkali halides. (2002) (8)
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics study. (2008) (8)
Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes. (2015) (8)
Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT Analysis (2013) (7)
First Principle Chemical Kinetics in Zeolites: The Methanol‐to‐Olefin Process as a Case Study (2015) (7)
Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature (2015) (7)
Occupation numbers in a shell-model approach (1992) (7)
v-representability of one-body density matrices (2001) (7)
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. (2011) (7)
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics. (2011) (7)
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments. (2009) (7)
Absorption mechanisms in photon induced two-body knockout (1993) (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)
Long-range correlations in finite nuclei: comparison of two self-consistent treatments (1997) (7)
Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride). (2009) (7)
Isobaric analog resonance properties in a unified model calculation (1972) (7)
The Jπ=11−2(2) isomeric state in the odd-protonN = 82 nuclei (1972) (6)
Critical analysis of the accuracy of models predicting or extracting liquid structure information. (2014) (6)
An orthonormalization method: Theory and application to the j-j coupling of fermions in a single j-shell (1978) (6)
Theoretical study on the structural properties of various solvated metalated 3-halo-1-azaallylic anions. (2009) (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)
Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles. (2008) (6)
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix. (1997) (6)
A new prescription for determining particle-hole interactions near closed shells (1986) (6)
On the coexistence of quadrupole and octupole vibrations in 145Sm (1972) (6)
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics. (2014) (6)
The decay of mass-separated 99g, mAg (1981) (6)
Generalized neutron particle-hole states in an extended unified model (1974) (5)
Single-particle properties in self-bound systems. (1998) (5)
Interaction between neutron particle-hole and octupole core-coupled states in N = 83 nuclei (1984) (5)
The extended Skyrme force versus realistic interactions: Application on 42Ca (1979) (5)
Systematic study of Coulomb distortion effects in exclusive (e,e'p) reactions (1997) (5)
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)
Ab initio investigation of electron paramagnetic resonance parameters of S-2, SSe-, and Se-2 radicals in alkali halides (2003) (5)
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling (2018) (5)
On the separation between the longitudinal and transverse strength in quasi-elastic (e, e′p) reactions (1989) (5)
Collective and noncollective excitations in odd-even N = 83 nuclei (1979) (5)
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state (2003) (4)
Coherent Compton scattering on light nuclei in the Delta resonance region (2001) (4)
Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density (2011) (4)
Density functional theory as a tool for the structure determination of radiation‐induced bioradicals (2004) (4)
Refinement of the supramolecular concept in methanol-to-olefin catalysis (2007) (4)
Transition probabilities between the first excited state and the ground state in the N = 81 nuclei 139Ce, 141Nd, 143Sm and 145Gd (1980) (4)
Projected quasiparticles calculations in the heavy N = 82 isotones (1982) (4)
Influence of 2p-2h ground state correlations on charge distributions of doubly-closed shell nuclei (1983) (4)
Ab initio study of the trapping of polonium on noble metals (2016) (4)
Core polarization corrections to magnetic dipole moments and transitions (1973) (4)
Ab initio studies of thermal syn-elimination reactions in carbonates: Effect of structure on reactivity (2002) (4)
Characterization of the electron propagator with a GW -like self-energy in closed-shell atoms (2006) (4)
Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides. (2005) (4)
Improved lower bounds for the ground-state energy of many-body systems (2001) (4)
On the perturbation approach to the particle-vibration coupling model (1973) (4)
Production of e+ e− pairs in proton-deuteron capture to 3He (1998) (4)
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks. (2008) (4)
Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial vector mesons (2003) (3)
X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models. (2006) (3)
Study of isobaric analogue resonances in f-p shell nuclei: A unified-model description (1978) (3)
(e, e' p) study of the continuum of 58Ni above the giant resonance re☆ (1989) (3)
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol. (2012) (3)
Hydrogen radical addition to unsaturated hydrocarbons and reverse-scission reactions : modeling of activation energies and pre-exponential factors (2010) (3)
A set of single-particle self-energies for the N = 82 nuclei (1969) (3)
Mechanical Properties from Periodic Plane Wave QM Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework (2015) (3)
Correction: Au@UiO-66: a base free oxidation catalyst (2015) (2)
Possible evidence for deformed 7−2 states in N = 29 nuclei (1979) (2)
Coincidence 58Ni(e, e′pi) cross sections at moderate energy and momentum transfer (1989) (2)
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA‐1 (2015) (2)
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (2008) (2)
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations (2005) (2)
Effects of meson-exchange currents on the ([ital [rvec e]],[ital e][prime][ital p]) structure functions (1993) (2)
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability (2014) (2)
Ab initio EPR study of S −3 and Se −3 defects in alkali halides (2005) (2)
Density functional theory investigation of S-2 in KCl: evidence for the existence of a di-vacancy site (2004) (2)
Microscopic structure of nuclei from scattering through isobaric analogue resonances (1976) (2)
Theoretical Tool Box for a Better Catalytic Understanding (2017) (2)
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature (2002) (2)
Magnetic moment of the J/sup. pi. /+ isomeric level in /sup 134/Te (1977) (2)
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach (2016) (2)
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems (2003) (2)
Discrete approach to self-consistent GW calculations in an electron gas (2005) (2)
Regioselectivity in the Ring Opening of Non-Activated Aziridines (2012) (2)
A phase-consistent derivation of the electromagnetic multipole operators (1975) (2)
X- (X = O, S, Se) Ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models. (2006) (2)
Reaction of electrophilic allyl halides with amines : A reinvestigation (2006) (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)
Single-particle properties in an exactly solvable A-body system (1996) (1)
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach (2015) (1)
Titelbild: A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment (Angew. Chem. 28/2008) (2008) (1)
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion (2008) (1)
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 (2009) (1)
Radiative proton-deuteron capture in a gauge invariant relativistic model (1999) (1)
Coupling between collective and generalized neutron particle-hole excitations: Application to 142Nd (1975) (1)
Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6 (2013) (1)
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity (2003) (1)
Generalized neutron particle-hole states in an extended unified-model description (1973) (1)
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” (2017) (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)
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility (2012) (1)
Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges? (2012) (0)
UNIFIED DESCRIPTION OF ODD-MASS IN NUCLEI (1976) (0)
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins (2009) (0)
Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions (2012) (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)
Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5 (2006) (0)
Modeling aldol condensations in UiO-66 type materials (2014) (0)
Charge transfer in polarizable force fields: importance of the electronic kinetic energy (2014) (0)
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks (2011) (0)
Microscopic self-consistent and collective model description of nuclear structure (1991) (0)
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation. (2006) (0)
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations (2012) (0)
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach (2012) (0)
Theoretical study on elementary reaction steps in the methanol-to-olefin process (2006) (0)
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory (2008) (0)
Advanced normal mode analysis for multi-scale modeling (2011) (0)
Structural trends and band gaps within the Al-Zn-O system (2012) (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)
Molecular modeling of enantioselective catalysis in chiral MOFs (2011) (0)
Free energy profile of 'breathing' flexible porous frameworks (2012) (0)
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process (2011) (0)
Peptide deamidation : effect of neighboring residues (2011) (0)
Nucleophile-Dependent Regioselective Ring-Opening of 2-Substituted N,N-Dibenzylaziridinium Ions: Bromide versus Hydride. (2009) (0)
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points (2012) (0)
Valence force fields for microporous materials (2012) (0)
Theorethical thermochemistry of Po interacting with LBE and filter materials (2012) (0)
Normal mode analysis of macromolecular systems with the mobile block Hessian method (2015) (0)
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 (Eur. J. Org. Chem. 6/2015) (2015) (0)
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters (2009) (0)
Modelling citronellal cyclization in Cu3(BTC)2 (2011) (0)
Introducing BSSE as an extra energy term in molecular dynamics (2011) (0)
Nucleon-nucleon correlations and the Coulomb Displacement Energy (1997) (0)
How does alkene epoxidation with TBHP occur in MIL-47? (2010) (0)
Investigation of confinement effects on zeolite-catalyzed methylation reactions (2011) (0)
Systematics of the Li/sub 13/2/ single-particle level in the N = 3 isotones (1975) (0)
Modeling Lewis catalyzed reactions in Metal Organic Frameworks (2011) (0)
Deamidation of peptides: succinimide hydrolysis pathways (2011) (0)
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective (2009) (0)
Solvent‐Controlled Selective Transformation of 2‐Bromomethyl‐2‐methylaziridines to Functionalized Aziridines and Azetidines. (2012) (0)
Theoretical study on elementary reactions in the methanol-to-olefin process (2006) (0)
Kinetic study of methylation reactions in zeolites (2011) (0)
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (2009) (0)
Deactivation of the catalyst during the MTO process from a molecular modeling perspective (2009) (0)
Molecular modeling of the enantioselective titaniumtartrate catalyst (2012) (0)
Elucidation of radiation-induced processes using DFT calculations (2009) (0)
Mechanistic investigation of the enantioselective titaniumtartrate catalyst (2012) (0)
Non-covalent force field expressed in terms of spherical density functions (2018) (0)
An REMD and QM/MM study into the sequence effect on asparagine deamidation (2012) (0)
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion (2009) (0)
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics (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)
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals (2009) (0)
On the development of a partial vibrational analysis within a QM/MM approach (2008) (0)
Understanding framework flexibility of periodic structures by Monte Carlo simulation (2011) (0)
Ab initio rate coefficients for hydrogen abstraction reactions (2006) (0)
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates (2010) (0)
ynamic nature of the rigid UiO-66 metal – organic framework † (2018) (0)
Rücktitelbild: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. 50/2011) (2011) (0)
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34 (2011) (0)
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach (2008) (0)
DFT-based elucidation of asparagine deamidation in peptides (2010) (0)
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites (2008) (0)
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study (2012) (0)
Reply to "Comment on 'Radiative proton-deuteron capture in a gauge invariant relativistic model'" (2000) (0)
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics (2013) (0)
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective (2011) (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)
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study (2012) (0)
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology (2012) (0)
Elementary reactions in the MTO process: are we finally on the right track? (2006) (0)
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study (2010) (0)
Single-particle properties in an exactly solvableA-body system (1996) (0)
Nuclear structure of the heavy N = 82 isotones: $sup 144$Sm and $sup 146$Gd (1974) (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)
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process (2012) (0)
COEXISTENCE OF QUADRUPOLE AND OCTUPOLE VIBRATIONS IN $sup 145$Sm. (1972) (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)
Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5 (2010) (0)
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents (2009) (0)
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data (2019) (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)
Structure prediction in the Zn-Al-O phase diagram (2011) (0)
Effect of the (n +1) residue on peptide deamidation (2012) (0)
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics (2010) (0)
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions. (2002) (0)
Coherent scattering on light nuclei in the delta-resonance region (2002) (0)
Cover Picture: Competitive Reactions of Organophosphorus Radicals on Coke Surfaces (Chem. Eur. J. 43/2011) (2011) (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)
EQUIVALENCE OF VIBRATIONAL AND ROTATIONAL DESCRIPTIONS OF ODD-MASS IN ISOTOPES (1976) (0)
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV (2011) (0)
Regio‐ and Stereospecific Ring Opening of 1,1‐Dialkyl‐2‐(aryloxymethyl)aziridinium Salts by Bromide. (2006) (0)
Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties (2013) (0)
Stereoselective Synthesis of cis‐3,4‐Disubstituted Piperidines Through Ring Transformation of 2‐(2‐Mesyloxyethyl)azetidines. (2012) (0)
QM Metadynamics Study on Succinimide Hydrolysis (2011) (0)
Effect of linker substituents on the epoxidation performance of V-MIL-47 (2011) (0)
First-principles calculation of EPR parameters in extended periodic systems (2005) (0)
Vanadium Metal—Organic Frameworks: Structures and Applications (2014) (0)
Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values (2007) (0)
New quasi-1D materials: DFT-study of breathing metal-organic frameworks (2014) (0)
PRAGMATIC BAND GAP CALCULATIONS AS A 'SIEVE' FOR EXPERIMENTAL TABULATIONS (2012) (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)
Theoretical study on the effect of methylene functionalization in zeolites (2006) (0)
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process (2005) (0)
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting (2008) (0)
Modeling citronellal cyclization in Cu3BTC2 and UiO-66 (2010) (0)
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process (2006) (0)
Multinucleon mechanisms in (,N) and (,NN) reactions (2008) (0)
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies (2012) (0)
Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study. (2020) (0)
Crystalline Fe under TPa pressures: simple or complex? (2010) (0)
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis (2012) (0)
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics (2013) (0)
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis (2012) (0)
Bond dissociation & electronegativity equalization (2012) (0)
B SSF 94-0201 Two-nucleon knockout contributions to the 12 C ( e , e ′ p ) reaction in the dip and ∆ ( 1232 ) regions (1994) (0)
Calculation of Hydrocarbon Bond Dissociation Energies in a Computationally Efficient Way (2019) (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)
Front Cover: Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study (ChemPhysChem 22/2020) (2020) (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)
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan (2012) (0)
QM Metadynamics study on peptide deamidation (2010) (0)
Modelling the effect of linker substituents on reactions in MOFs (2013) (0)
Theoretical investigation of silica nanoparticles in zeolite aggregation (2008) (0)
Theoretical study of adsorption complexes in H-ZSM-5 (2010) (0)
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations (2009) (0)
QM metadynamics study on asparagine deamidation in proteins (2010) (0)
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment (2009) (0)
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices (2009) (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)
Competitive pathways for peptide deamidation (2011) (0)
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics (2010) (0)
Finding candidate materials for the first wall of fusion reactors by an inverse strategy (2012) (0)
Back Cover: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. Int. Ed. 50/2011) (2011) (0)
DFT calculations on aziridines within the supermolecule approach (2012) (0)
O ct 1 99 3 SSF 93-1001 Multinucleon mechanisms in ( γ , N ) and ( γ , NN ) reactions (2008) (0)
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives (2011) (0)
Comments on the effective M2 and E3 transition probabilities for the 1h/sub 11/2/ single-quasiproton states (1974) (0)
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons (2009) (0)
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene (2010) (0)
Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams (2013) (0)
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling (2014) (0)
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites (2010) (0)
First principle study on the kinetics of zeolite-catalyzed methylation reactions (2011) (0)
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study (2012) (0)
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 (2012) (0)
Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study (2020) (0)
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates (2008) (0)
Trans effect: withdrawing electrons from the reactive region (2012) (0)
Efficient frequency calculations in QM / MM using the Mobile Block Hessian method (2010) (0)
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process (2011) (0)
Understanding framework flexibility by Monte Carlo simulation (2011) (0)
Design of enantioselective catalysts in MOF architectures : a combined computational and experimental approach (2013) (0)
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics (2013) (0)
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study (2009) (0)
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods (2008) (0)
Selectivity prediction: making the comparison between extended cluster and periodic calculations (2012) (0)
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials (2013) (0)
Formation mechanisms for new zeolite materials from a molecular modeling perspective (2008) (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)
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)
Normal mode analysis with reduced Hessians for multi-scale modeling techniques (2011) (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)
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites (2010) (0)
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective (2010) (0)
Microscopic study of exchange-correlation functionals in DFT by using Green's function perturbation techniques (2002) (0)
Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT (2010) (0)
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective (2009) (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)
Ab initio parameterized force field for the metal-organic framework MIL-53(Al) (2012) (0)
Which role do excited states play in radiation damage to organic solid-state compounds? (2010) (0)
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals (2018) (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)

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