Research Explorer

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Researcher

Danny Vanpoucke

Awards & Distinctions

74 Results

2024

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Emanuele BosoniLouis BealMarnik BercxPeter BlahaStefan BluegelJens BroederMartin CallsenStefaan CottenierAugustin DegommeVladimir Dikan et al.

A1 Journal Article in NATURE REVIEWS PHYSICS

2021

Assigning probabilities to non-Lipschitz mechanical systems

Danny VanpouckeSylvia Wenmackers

A1 Journal Article in CHAOS

Impact of methane concentration on surface morphology and boron incorporation of heavily boron-doped single crystal diamond layers

Rozita RouzbahaniShannon S. NicleyDanny VanpouckeFernando LloretPaulius PobedinskasDaniel AraujoKen Haenen

A1 Journal Article in CARBON

2020

Influence of diamond crystal orientation on the interaction with biological matter

Viraj DamleKaiqi WuOreste De LucaNatalia Orti-CasanNeda NorouziAryan MoritaJoop de VriesHans KaperInge S. ZuhornUlrich Eisel et al.

A1 Journal Article in CARBON

Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn) : a first principles approach

Mohammadreza HosseiniDanny VanpouckePaolo GiannozziMasoud BerahmanNasser Hadipour

A1 Journal Article in RSC ADVANCES

Partitioning the vibrational spectrum : fingerprinting defects in solids

Danny Vanpoucke

A1 Journal Article in COMPUTATIONAL MATERIALS SCIENCE

Small data materials design with machine learning : when the average model knows best

Danny VanpouckeOnno S. J. van KnippenbergKo HermansKatrien V. BernaertsSiamak Mehrkanoon

A1 Journal Article in JOURNAL OF APPLIED PHYSICS

UV-curable biobased polyacrylates based on a multifunctional monomer derived from furfural

Jules StoutenDanny VanpouckeGuy Van AsscheKatrien V. Bernaerts

A1 Journal Article in MACROMOLECULES

2019

Can europium atoms form luminescent centres in diamond : a combined theoretical-experimental study

Danny VanpouckeShannon S. NicleyJorne RaymakersWouter MaesKen Haenen

A1 Journal Article in DIAMOND AND RELATED MATERIALS

Predicting partial atomic charges in siliceous zeolites

Jarod J. WolffisDanny VanpouckeAmit SharmaKeith V. LawlerPaul M. Forster

A1 Journal Article in MICROPOROUS AND MESOPOROUS MATERIALS

Synthesis, characterization and thermodynamic stability of nanostructured epsilon-iron carbonitride powder prepared by a solid-state mechanochemical route

Seyyed Amin RounaghiDanny VanpouckeElaheh EsmaeiliSergio ScudinoJurgen Eckert

A1 Journal Article in JOURNAL OF ALLOYS AND COMPOUNDS

2017

A combined experimental and theoretical investigation of the Al-Melamine reactive milling system : a mechanistic study towards AlN-based ceramics

Seyyed Amin RounaghiDanny VanpouckeHossein EshghiSergio ScudinoElaheh EsmaeiliSteffen OswaldJuergen Eckert

A1 Journal Article in JOURNAL OF ALLOYS AND COMPOUNDS

Linker functionalization in MIL-47(V)-R metal-organic frameworks : understanding the electronic structure

Danny Vanpoucke

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride : a combined theoretical and experimental study

Seyyed Amin RounaghiDanny VanpouckeHossein EshghiSergio ScudinoElaheh EsmaeiliSteffen OswaldJuergen Eckert

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting the neutral C-vacancy in diamond : localization of electrons through DFT plus U

Danny VanpouckeKen Haenen

A1 Journal Article in DIAMOND AND RELATED MATERIALS

2016

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Arthur De VosKurt LejaeghereDanny VanpouckeJonas JoosPhilippe SmetKaren Hemelsoet

A1 Journal Article in INORGANIC CHEMISTRY

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers

Bart BuekenFrederik VermoorteleHelge ReinschMatthew CliffeMichael WharmbyChih-Chin TsouDanny VanpouckeRob AmelootVeronique Van SpeybroeckAndrew Goodwin et al.

Mechanochemical route to the synthesis of nanostructured Aluminium nitride

S. A. RounaghiH. EshghiS. ScudinoA. VyalikhDanny VanpouckeW. GrunerS. OswaldA. R. Kiani RashidM. Samadi KhoshkhooU. Scheler et al.

A1 Journal Article in SCIENTIFIC REPORTS

Metal-organic frameworks : when the whole is more than the sum of its parts

Danny VanpouckeKevin HendrickxBart Bueken

2015

A flexible photoactive titanium metal-organic framework based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster

Bart BuekenFrederik VermoorteleDanny VanpouckeHelge ReinschChih-Chin TsouPieterjan ValvekensTrees De BaerdemaekerRob AmelootChristine EA KirschhockVeronique Van Speybroeck et al.

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational materials science: where theory meets experiment

Danny Vanpoucke

Convergence of atomic charges with the size of the enzymatic environment

Danny VanpouckeJ OlahF De ProftVeronique Van SpeybroeckG Roos

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties

Danny VanpouckeStefaan CottenierPatrick BultinckVeronique Van SpeybroeckIsabel Van Driessche

Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

Engineering light-absorption in functionalized UiO-66 frameworks

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas BogaertsLouis VanduyfhuysDanny VanpouckeJelle WiemeMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereVeronique Van Speybroeck

Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework

Danny VanpouckeKurt LejaeghereVeronique Van SpeybroeckMichel WaroquierAn Ghysels

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Understanding experiments : the power of first principle simulations of metal-organic frameworks

Danny VanpouckeKevin HendrickxBart BuekenDirk De VosKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study

Kevin HendrickxDanny VanpouckeKaren LeusKurt LejaeghereAndy Van Yperen-De DeyneVeronique Van SpeybroeckPascal Van Der VoortKaren Hemelsoet

Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study

Kevin HendrickxDanny VanpouckeKaren LeusKurt LejaeghereAndy Van Yperen-De DeyneVeronique Van SpeybroeckPascal Van Der VoortKaren Hemelsoet

A1 Journal Article in INORGANIC CHEMISTRY

2014

Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects

Danny VanpouckePatrick BultinckStefaan CottenierVeronique Van SpeybroeckIsabel Van Driessche

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires'

Danny Vanpoucke

Editorial material

Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierToon VerstraelenVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment

Danny Vanpoucke

A1 Journal Article in JOURNAL OF PHYSICS-CONDENSED MATTER

New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereAn GhyselsMichel WaroquierVeronique Van Speybroeck

Quasi-1D physics in breathing metal-organic frameworks

Danny VanpouckeJan JaekenStijn De BaerdemackerVeronique Van SpeybroeckKurt Lejaeghere

Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereVeronique Van Speybroeck

A1 Journal Article in BEILSTEIN JOURNAL OF NANOTECHNOLOGY

Rationality: a social-epistemology perspective

S WenmackersDanny VanpouckeI Douven

A1 Journal Article in FRONTIERS IN PSYCHOLOGY

Tailoring metal-organic frameworks for adsorption applications

Danny VanpouckeToon VerstraelenMatthias VandichelAn GhyselsKurt LejaeghereVeronique Van Speybroeck

Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckIsabel Van DriesschePatrick Bultinck

A1 Journal Article in JOURNAL OF THE AMERICAN CERAMIC SOCIETY

2013

A deterministic model for Norton's dome

Sylvia WenmackersDanny Vanpoucke

A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Louis VanduyfhuysToon VerstraelenDanny VanpouckeMichel WaroquierVeronique Van Speybroeck

Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeSofie Van DammeStefaan CottenierPatrick BultinckIsabel Van DriesscheVeronique Van Speybroeck

Extending Hirshfeld I: cover image Journal of Computational Chemistry, volume 34, issue 5

Danny Vanpoucke

Extending Hirshfeld-I to bulk and periodic materials

Danny VanpouckePatrick BultinckIsabel Van Driessche

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Danny VanpouckeShyam Prosad BiswasToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri Denayer et al.

Investigation of tunable buffer layers for coated superconductors

Danny Vanpoucke

New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties

Shyam Prosad BiswasDanny VanpouckeToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri FM Denayer et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''

Danny VanpouckeIsabel Van DriesschePatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2012

Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers

Narayanan VyshnaviPetra LommensKlaartje De BuysserDanny VanpouckeRuben HühneLeopoldo MolinaGustaaf Van TendelooPascal Van Der VoortIsabel Van Driessche

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY

Atomic charges in solids : calculating Hirshfeld-I charges for overlapping atoms from the electron density distribution

Danny VanpouckeIsabel Van DriesschePatrick Bultinck

Chemistry in solids: extending the Hirshfeld-I method

Danny VanpouckePatrick BultinckIsabel Van Driessche

Investigation of tunable buffer layers for coated superconductors : from solid state physics to quantum chemistry

Danny VanpouckeIsabel Van DriesschePatrick Bultinck

Models and simulations in material science : two cases without error bars

Sylvia WenmackersDanny Vanpoucke

A1 Journal Article in STATISTICA NEERLANDICA

Probability of inconsistencies in theory revision : a multi-agent model for updating logically interconnected beliefs under bounded confidence

Sylvia WenmackersDanny VanpouckeIgor Douven

A1 Journal Article in EUROPEAN PHYSICAL JOURNAL B

Tuning of CeO₂ buffer layers for coated superconductors through doping

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

A1 Journal Article in APPLIED SURFACE SCIENCE

2011

Chemical solution deposition of thick and dense single buffer layers for YBCO coated conductors

Narayanan VyshnaviDanny VanpouckePetra LommensEls BruneelKlaartje De BuysserM BäckerR HuhneIsabel Van Driessche

DFT study of La2Ce2O7 : a question of order

Danny VanpouckeNarayanan VyshnaviStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure

Danny VanpouckePatrick BultinckStefaan CottenierVeronique Van SpeybroeckIsabel Van Driessche

A1 Journal Article in PHYSICAL REVIEW B

Novel water-based lanthanum zirconate and doped buffer layers for YBCO coated conductors

Narayanan VyshnaviDanny VanpouckePetra LommensEls BruneelKlaartje De BuysserSerge HosteIsabel Van Driessche

Novel water-based lanthanum zirconate and doped buffer layers for YBCO coated conductors

Narayanan VyshnaviDanny VanpouckePetra LommensEls BruneelKlaartje De BuysserSerge HosteIsabel Van Driessche

Pt Nanowires on Ge(001) : sheep in wolf's clothing?

Danny Vanpoucke

A4 Journal Article in BELGIAN PHYSICAL SOCIETY MAGAZINE

Pt Nanowires on Ge(001) : sheep in wolf's clothing?

Danny VanpouckePatrick BultinckIsabel Van Driessche

Sociophysics : probability of inconsistency in opinion dynamics

Sylvia WenmackersDanny VanpouckeIgor Douven

Tuning of CeO2 buffer layers for coated superconductors through metal doping

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

2010

CO adsorption on Pt-induced Ge nanowires

Danny VanpouckeGeert Brocks

A1 Journal Article in PHYSICAL REVIEW B

Density functional theory study of Pt-induced Ge(001) reconstructions

Danny VanpouckeGeert Brocks

A1 Journal Article in PHYSICAL REVIEW B

Pt-induced nanowires on Ge(001) : a density functional theory study

Danny VanpouckeGeert Brocks

A1 Journal Article in PHYSICAL REVIEW B

Tuning Of CeO2 buffer layers through doping

Danny VanpouckeStefaan CottenierPatrick BultinckIsabel Van Driessche

2009

Ab initio study of Pt induced nanowires on Ge(001)

Danny VanpouckePaul J KellyGeert HLA Brocks

The formation of self-assembled nanowire arrays on Ge(001) : a DFT study of Pt induced nanowire arrays

Danny VanpouckeBrocks Geert

2008

Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001) : a density functional theory study

Danny VanpouckeGeert Brocks

A1 Journal Article in PHYSICAL REVIEW B