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Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
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- Journal Article
- A1
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Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites
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- Journal Article
- A1
- open access
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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- Journal Article
- A1
- open access
Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study
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- Journal Article
- A1
- open access
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
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- Journal Article
- A1
- open access
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
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- Journal Article
- A1
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
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- Journal Article
- A1
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
- A1
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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
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- Journal Article
- A1
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Pillared-layered metal-organic frameworks for mechanical energy storage applications
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- Journal Article
- A1
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A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
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- Journal Article
- A1
- open access
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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- Journal Article
- A1
- open access
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
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- Journal Article
- A1
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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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- Journal Article
- A1
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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
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- Journal Article
- A1
- open access
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
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- Journal Article
- A1
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Ab initio evaluation of Henry coefficients using importance sampling
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- Conference Paper
- C3
- open access
Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
- A1
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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- Journal Article
- A1
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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- Journal Article
- A1
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Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks
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Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
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- Journal Article
- A1
- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
- A1
- open access
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
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Theoretical tool box for a better catalytic understanding
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- Journal Article
- A1
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Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
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- Journal Article
- A1
- open access
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
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- Journal Article
- A1
- open access
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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- Journal Article
- A1
- open access
Ab initio study of the trapping of polonium on noble metals
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- Journal Article
- A1
- open access
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach
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- Journal Article
- A1
- open access
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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- Journal Article
- A1
- open access
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
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- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
- A1
- open access
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
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Au@UiO-66 : a base free oxidation catalyst
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- Journal Article
- A1
- open access
Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes
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Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1
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- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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- Journal Article
- A1
- open access
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
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- Journal Article
- A1
- open access
Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
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Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
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- Journal Article
- A1
- open access
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
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- Journal Article
- A1
- open access
Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature
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Au@UiO-66 : a base free oxidation catalyst
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Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization
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PPV polymerization through the Gilch route: diradical character of monomers
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- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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- Journal Article
- A1
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
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- Journal Article
- A1
- open access
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
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- Journal Article
- A1
- open access
Advances in theory and their application within the field of zeolite chemistry
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- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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- Conference Paper
- C3
- open access
Modeling aldol condensations in UiO-66 type materials
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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis
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- Journal Article
- A1
- open access
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites
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Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate
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Au@UiO-66 : a base free oxidation catalyst
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity
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Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
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- Conference Paper
- C3
- open access
New quasi-1D materials: DFT-study of breathing metal-organic frameworks
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Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions
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Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach
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Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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Vanadium metal-organic frameworks : structures and applications
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Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
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- Journal Article
- A1
- open access
Solved?: the reductive radiation chemistry of alanine
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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Active site engineering of Metal-Organic-Frameworks guided by molecular modeling
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Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
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New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity
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Room temperature radiation products in trehalose single crystals : EMR and DFT analysis
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Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid
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Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
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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
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Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA
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Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr)
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- Conference Paper
- C3
- open access
Theoretical thermochemistry of Po interacting with LBE and filter materials
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- Conference Paper
- C3
- open access
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
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- Conference Paper
- C3
- open access
Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams
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- Conference Paper
- C3
- open access
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
Modelling the effect of linker substituents on reactions in MOFs
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- Conference Paper
- C3
- open access
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
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New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
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Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum
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Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
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On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Journal Article
- A1
- open access
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
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- Journal Article
- A1
- open access
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization
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- Conference Paper
- C3
- open access
Design of enantioselective catalysts in MOF architectures : a combined computational and experimental approach
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Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
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Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
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- Conference Paper
- C3
- open access
ACKS2: atom-condensed Kohn Sham DFT approximated to second order
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity
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Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆
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trans effect and trans influence: importance of metal mediated ligand-ligand repulsion
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- Conference Paper
- C3
- open access
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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- Conference Paper
- C3
- open access
Molecular modeling of the enantioselective titaniumtartrate catalyst
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- Conference Paper
- C3
- open access
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology
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- Conference Paper
- C3
- open access
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
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Regioselectivity in the ring opening of non-activated aziridines
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Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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- Journal Article
- A1
- open access
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
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- Journal Article
- A1
- open access
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized Aziridines and Azetidines
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- Journal Article
- A1
- open access
Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Theorethical thermochemistry of Po interacting with LBE and filter materials
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- Conference Paper
- C3
- open access
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework : NH2-MIL-47
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- Conference Paper
- C3
- open access
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity
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- Conference Paper
- C3
- open access
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: a computational approach to the propagation kinetics
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Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems
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- Conference Paper
- C3
- open access
Effect of the (n +1) residue on peptide deamidation
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- Conference Paper
- C3
- open access
Structural trends and band gaps within the Al-Zn-O system
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- Conference Paper
- C3
- open access
Computational study on the formation of N-spiro bis-Aziridinium ions and their Nucleophile-induced ring opening reactions
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- Conference Paper
- C3
- open access
DFT calculations on aziridines within the supermolecule approach
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- Journal Article
- A1
- open access
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
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- Journal Article
- A1
- open access
Mechanistic insight into the cyclohexene epoxidation with VO(acac)₂ and tert-butyl hydroperoxide
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Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks
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- Conference Paper
- C3
- open access
Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges?
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- Conference Paper
- C3
- open access
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs
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- Journal Article
- A1
- open access
The conformational sensitivity of iterative stockholder partitioning schemes
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Synthesis, characterization and sorption properties of NH₂-MIL-47
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Design of zeolite by inverse sigma transformation
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Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds
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- Journal Article
- A1
- open access
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
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A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
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Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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Valence force fields for microporous materials
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Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis
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Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34
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Mechanistic investigation of the enantioselective titaniumtartrate catalyst
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Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process
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Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations
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Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions
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Selectivity prediction: making the comparison between extended cluster and periodic calculations
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- Conference Paper
- C3
- open access
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
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Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan
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Trans effect: withdrawing electrons from the reactive region
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Free energy profile of 'breathing' flexible porous frameworks
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Using density functional theory for estimating force field parameters
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Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
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ACKS2: atom-condensed Khon Sham DFT approximated to second order
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Radiation products at 77 K in trehalose single crystals: EMR and DFT analysis
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- Journal Article
- A1
- open access
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene
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- Journal Article
- A1
- open access
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
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- Conference Paper
- C3
- open access
Bond dissociation & electronegativity equalization
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- Conference Paper
- C3
- open access
Finding candidate materials for the first wall of fusion reactors by an inverse strategy
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- Conference Paper
- C3
- open access
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study
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- Conference Paper
- C3
- open access
Pragmatic band gap calculations as a 'sieve' for experimental tabulations
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- Conference Paper
- C3
- open access
An REMD and QM/MM study into the sequence effect on asparagine deamidation
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- Journal Article
- A1
- open access
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system
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DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
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Introducing BSSE as an extra energy term in molecular dynamics
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Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines
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- Conference Paper
- C3
- open access
Peptide deamidation : effect of neighboring residues
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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Molecular modeling of enantioselective catalysis in chiral MOFs
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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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
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Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry
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Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5
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Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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Molecular modeling of enantioselective catalysis in chiral MOFs
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Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process
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- Conference Paper
- C3
- open access
Modeling Lewis catalyzed reactions in Metal Organic Frameworks
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- Conference Paper
- C3
- open access
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
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Modelling citronellal cyclization in Cu3(BTC)2
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Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study
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First principle study on the kinetics of zeolite-catalyzed methylation reactions
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- Journal Article
- A1
- open access
Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K
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UV-Raman and 29Si NMR spectroscopy investigation of the nature of silicate oligomers formed by acid catalyzed hydrolysis and polycondensation of tetramethylorthosilicate
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Catalytic and molecular separation properties of Zeogrids and Zeotiles
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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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The significance of parameters in charge equilibration models
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Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
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- Conference Paper
- C3
- open access
Effect of linker substituents on the epoxidation performance of V-MIL-47
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- Conference Paper
- C3
- open access
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
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- Conference Paper
- C3
- open access
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
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Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations
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Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical
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Crystal structure prediction for iron as inner core material in heavy terrestrial planets
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Competitive reactions of organophosphorus radicals on coke surfaces
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- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
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- Conference Paper
- C3
- open access
Structure prediction in the Zn-Al-O phase diagram
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Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study
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Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines
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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4
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- Conference Paper
- C3
- open access
Investigation of confinement effects on zeolite-catalyzed methylation reactions
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- Conference Paper
- C3
- open access
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks
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- Conference Paper
- C3
- open access
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives
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Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
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Deamidation of peptides: succinimide hydrolysis pathways
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- Conference Paper
- C3
- open access
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide
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- Conference Paper
- C3
- open access
Competitive pathways for peptide deamidation
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Understanding framework flexibility by Monte Carlo simulation
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Advanced normal mode analysis for multi-scale modeling
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Kinetic study of methylation reactions in zeolites
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- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
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- Conference Paper
- C3
- open access
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective
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- Journal Article
- A1
- open access
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions
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- Conference Paper
- C3
- open access
Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5
(2010) -
- Conference Paper
- C3
- open access
Which role do excited states play in radiation damage to organic solid-state compounds?
(2010) -
- Conference Paper
- C3
- open access
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates
(2010) -
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
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- Conference Paper
- C3
- open access
Theoretical study of adsorption complexes in H-ZSM-5
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- Journal Article
- A1
- open access
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
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- Conference Paper
- C3
- open access
Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT
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- Journal Article
- A1
- open access
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
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Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT
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Comparative study of various normal mode analysis techniques based on partial Hessians
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Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide
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Partitioning of the molecular density matrix over atoms and bonds
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Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
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- Journal Article
- A1
- open access
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation
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Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
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Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates
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On the identity of the radiation-induced stable alanine radical
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- Journal Article
- A1
- open access
Systematic study of halide-induced ring opening of 2-substituted aziridinium salts and theoretical rationalization of the reaction pathways
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Kinetic and mechanistic study on p-quinodimethane formation in the sulfinyl precursor route for the polymerization of poly(p-phenylenevinylene) (PPV)
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TAMkin : a versatile package for vibrational analysis and chemical kinetics
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- Conference Paper
- C1
- open access
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene
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How does alkene epoxidation with TBHP occur in MIL-47?
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian
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- Conference Paper
- C3
- open access
Crystalline Fe under TPa pressures: simple or complex?
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Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites
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Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
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- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
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- Journal Article
- A1
- open access
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors