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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
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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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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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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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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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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- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
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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
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives
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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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- 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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- 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
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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Comparative study of various normal mode analysis techniques based on partial Hessians
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective
(2009) -
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
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Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride
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A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
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Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
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- Conference Paper
- C1
- open access
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method
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- Conference Paper
- C3
- open access
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results
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- Conference Paper
- C3
- open access
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
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- Conference Paper
- C3
- open access
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method
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- Conference Paper
- C3
- open access
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations
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- Conference Paper
- C3
- open access
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters
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- Conference Paper
- C3
- open access
On the development of a partial vibrational analysis within a QM/MM approach
(2008) -
- Conference Paper
- C3
- open access
An efficient approach for the calculation of frequencies in macromolecules
(2008) -
Formation mechanisms for new zeolite materials from a molecular modeling perspective
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Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study
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- Conference Paper
- C3
- open access
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks
(2008) p.137-137 -
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice
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Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms
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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
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- Journal Article
- A1
- open access
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study
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Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters
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Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals
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Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
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Novel synthesis of 3,4-diaminobutanenitriles and 4-amino-2-butenenitriles from 2-(cyanomethyl)aziridines through intermediate aziridinium salts: An experimental and theoretical approach