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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
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Impact of methane concentration on surface morphology and boron incorporation of heavily boron-doped single crystal diamond layers
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- Journal Article
- A1
- open access
Assigning probabilities to non-Lipschitz mechanical systems
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- Journal Article
- A1
- open access
Partitioning the vibrational spectrum : fingerprinting defects in solids
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- Journal Article
- A1
- open access
Influence of diamond crystal orientation on the interaction with biological matter
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- Journal Article
- A1
- open access
UV-curable biobased polyacrylates based on a multifunctional monomer derived from furfural
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Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn) : a first principles approach
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- Journal Article
- A1
- open access
Small data materials design with machine learning : when the average model knows best
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Can europium atoms form luminescent centres in diamond : a combined theoretical-experimental study
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Synthesis, characterization and thermodynamic stability of nanostructured epsilon-iron carbonitride powder prepared by a solid-state mechanochemical route
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Predicting partial atomic charges in siliceous zeolites
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A combined experimental and theoretical investigation of the Al-Melamine reactive milling system : a mechanistic study towards AlN-based ceramics
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Revisiting the neutral C-vacancy in diamond : localization of electrons through DFT plus U
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Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride : a combined theoretical and experimental study
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Linker functionalization in MIL-47(V)-R metal-organic frameworks : understanding the electronic structure
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Mechanochemical route to the synthesis of nanostructured Aluminium nitride
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Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers
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Metal-organic frameworks : when the whole is more than the sum of its parts
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First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
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Understanding experiments : the power of first principle simulations of metal-organic frameworks
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Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
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A flexible photoactive titanium metal-organic framework based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster
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Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
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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
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
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- Conference Paper
- C3
- open access
Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66
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- Conference Paper
- C3
- open access
Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47
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Convergence of atomic charges with the size of the enzymatic environment
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Engineering light-absorption in functionalized UiO-66 frameworks
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- Conference Paper
- C3
- open access
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
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- Conference Paper
- C3
- open access
Computational materials science: where theory meets experiment
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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- Conference Paper
- C3
- open access
New quasi-1D materials: DFT-study of breathing metal-organic frameworks
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- Conference Paper
- C3
- open access
Quasi-1D physics in breathing metal-organic frameworks
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- Journal Article
- A1
- open access
Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles
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Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires'
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- Journal Article
- A1
- open access
Rationality: a social-epistemology perspective
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- Journal Article
- A1
- open access
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
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Tailoring metal-organic frameworks for adsorption applications
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- Journal Article
- A1
- open access
Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment
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- Journal Article
- A1
- open access
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
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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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- 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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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Conference Paper
- C3
- open access
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
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A deterministic model for Norton's dome
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- Conference Paper
- C3
- open access
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
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- Conference Paper
- C3
- open access
Investigation of tunable buffer layers for coated superconductors
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Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5
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- Journal Article
- A1
- open access
Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''