50 results for materials science

Jan 01 2016

Review of 2015

Cover image CrystEngComm 2015 Vol 17 Issue 45

With 2015 having past on moving quickly toward oblivion, and 2016 freshly knocking at our door, it is time to look back and contemplate what we have done over the course of the previous year.

Publications: +5

 

Journal covers:+1Cover image CrystEngComm 2015 Vol 17 Issue 45

 

Completed refereeing tasks: +11

  • ACS Catalysis
  • Frontiers in Physics (2x)
  • Journal of Physics: Condensed Matter
  • Proceedings for 39th International Conference & Exposition on Advanced Ceramics & Composites
  • Applied Physics Letters (2x)
  • Materials Science in Semiconductor Processing
  • Journal of Superconductivity and Novel Magnetism (2x)
  • Surface Science

 

Conferences: +3 (Attended) & + 1 (Organized)

 

Master-students: +1

  • Arthur De Vos : Combined theoretical-experimental study of chromium doped zinc gallate phosphor

 

Jury member of PhD-thesis committee: +1

  • Ir. Yuanyuan Guan
    Title: Development of a method to determine the solubility ranges of intermetallic compounds in metal-metal connections
    PhD candidate at KU Leuven with Prof. Dr. Ir. Nele Moelans
    Department of Materials Engineering

Current size of HIVE:

  • 44K lines of program (code: 71 %)
  • 64 files
  • 40 (command line) options

Hive-STM program:

 

And now, upward and onward, a new year, a fresh start.

Nov 28 2015

Sidekick

Ouroboros benzene. source: wikipedia

This year I participated in the Robbert Dijkgraaf essay-contest 2015.
The central theme of the contest was imagination, and in my contribution
I presented the role of imagination in computational materials science,
and why it is so important for this field. 

The original Dutch version of the essay can be found here.

 

Imagine a world where you can actually see atoms. Even more, you can use them as LEGOs and manipulate them to do your bidding. Imagine a world in which you can switch off the laws of nature, or create new ones which are more to your liking. In such a world, you are in charge. Welcome to my world: the world of “computational materials science“.

It would be a nice start for a commercial for this research field. The accompanying clip would then show images fading into one another of supercomputers and animations of chemical and biochemical processes at the atomic scale. Moving in a fast-forward pace into our future with science-fiction-like orbital labs where calculated materials are immediately transformed into new medicine, ultra-thin screens and applications for the aerospace industry. scifilabThe ever faster flood of images culminates in the final slogan:”Simulate the future” with a subtext urging you to go study computational materials science. I assume that such a clip would tempt peoples imagination. It addresses our human urge to create, and holds the promise that you can do anything you want, as long as you can imagine it. In fact, your imagination becomes the only limiting factor.

As with most commercial, this one also presents reality slightly more beautiful than it actually is. As for any other scientist in any other field, your contribution to progress as a computational materials scientist is rather more limited than you would like it to be. This is a normal aspect of science. The presented divine omnipotence and omniscience, on the other had, are attainable. As a computational scientist you do have absolute control over the atomic positions and the forces at play. In contrast, an experimental scientist is forced to deal with the quirks of nature and his or her machinery. This omnipotence allows you to create any world you can imagine…inside a computer.

As a scientist, you wish to understand the world around you. This limits the freedom you gained through your omnipotence, unless you would choose to join a team of game-designers. It, however, does not mean that your creativity is curtailed in any way. On the contrary. Where the team of game-designers knows the entire story to be told, including rules and laws of nature relevant for the game world, this is not the case for computational materials science. For the latter it is often their quest to discover the story-line as they go, including relevant laws of nature. As a computational materials scientist, you become the narrator, whose task consist of thinking up new stories time and time again. The narrator, who needs to tweak existing plots, extending or confining story-lines, until the final story fits the shape of reality.

Luckily, you are not alone to bring this daunting task to a successful end. You always have the support of your loyal sidekick: your supercomputer. Using its brute force, your sidekick calculates the effects of any intrigue or plot twist you can imagine. Based on your introductory chapter, in which you describe the world and its natural laws, it will allow the story to unfold. By asking him the right questions, and comparing his answers to reality, you learn which parts of your story don’t really fit reality yet.

Ouroboros benzene. source: wikipediaHow you should rewrite your introductory chapter differs every time. Sometimes it is clear what is going on: an essential character is missing (e.g. an impurity atom which is distorting the crystal lattice), or the character lives at the wrong location (not site A, then let us see about site B?). It becomes more difficult when a character refuses to play the role it was dealt (e.g. Pt atoms that remain invisible for STM, so who is going to play the role of the nanowire we observe?). The most difficult situation occurs with the need for a full rewrite of the introductory chapter. This provides too much freedom, since it is our knowledge of the limitations of reality which provides the necessary support and guidance for drafting the story-line. In such a case, you need an inspiring idea which provides you with a new point of view. Inspiration can come in many forms and at any time, often when least expected. A well-known example is this of the theoretical chemist Kekulé who, in a daydream, saw a snake bite its own tail. As a result Kekulé was able to envision the ring-shape of the benzene molecule. Such wonderful problem solving twists-of-mind are rare. They are often the consequence of long and intense study of a single problem, which drive you to the limit, since they require you to imagine something you have never thought of before. In management-circles this is called “thinking-outside-the-box”, which sound a lot easier than it actually is. It does not mean that all of the sudden everything goes, you always have to bear in mind the actual box you started from.

As a computational materials scientist you have to combine your omnipotence over your virtual world with your power to imagine new worlds, hoping to see a glimmer of reality in the reflections of your silicon chips.

Sep 21 2015

Experimental truths

"George E. P. Box" by DavidMCEddy

In statistics there exist a well known aphorism:

All models are wrong but some are useful.

— George Edward Pelham Box, 1919-2013

 

"George E. P. Box" by DavidMCEddy

“George E. P. Box” by DavidMCEddy

From the point of view of the definition of the word “model” this is true in an absolute sense, since a model implicitly means approximations are made, and as such discrepancies with “the real system” exist. As a result, this real system is considered as the only “not wrong” description of itself. In the exact sciences, the real system is often nature. This may lead some scientists to believe that experimental results, and by extension conclusions based on them, are true by default. When confronted with theoretical results in disagreement with experimental conclusions, the quick response entails a failure of the theoretical model used since it is not real nature that was worked with, but only a model.

Quite often this is true, and leads to the formulation of new and better models of reality: This allowed, for example, Newton’s laws of motion to evolve to special relativity and further to general relativity. However, equally often (in materials science at least) something else may be going on: The scientist may have forgotten that the experimentalist is also using a model to create his/her experimental results. Broadly speaking, experimental results can be categorized as either being direct or indirect results. Direct results are what you could call “WYSIWYG”-results. What you measure is the quantity you are interested in: e.g. contact angles of liquids by measuring the angle between a drop of the liquid and the substrate surface, the scanning tunneling and atomic force microscopy pictures of a surface,… Indirect results on the other hand, require some post-processing of a direct result to obtain the quantity of interest. This post-processing step includes the use of a model which links the direct result to the property of interest. e.g. The atomic structure of a material. Here the direct result would be the measured X-ray diffraction (XRD) spectrum, while the model and its assumptions are nowadays neatly hidden in well-performing software. This software will try to fit known crystal models to obtain lattice parameters and atomic positions for the XRD spectrum provided. This means however that the obtained result is the best fit that can be obtained, which is not necessarily the actual atomic structure.

Graphical Abstract for paper: Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction.

Graphical Abstract for paper: Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction.

Another important aspect to remember in regard to experimental results is the fact that different samples are truly different systems. For example, a material grown as a single crystal or synthesized as a powder may give subtly different XRD-spectra. In a recent paper with Thomas Bogaerts, we investigated how well different models for the MIL-47(V) Metal Organic Framework (MOF) fitted to experimental XRD spectra of this material. We found that depending on which experimental spectrum (single crystal or powder XRD) we fitted to, a different model was preferred, showing nature to have multiple truths for the same system. The structural difference between these models is minute, since the models entail different spin configurations on the same topology. However, the effort required for the more extended fitting procedure performed by Thomas is well worth it, since it provided a new (indirect) method for determining the spin-configuration in these rather complex structure, giving access to slightly less-wrong models for the future.

 

 

Apr 17 2015

Spring School Computational Tools: Day 5 – CP2K

Today was the fifth and last day of our spring school on computational tools for materials science. However, this was no reason to sit back and relax. After having been introduced into VASP (day-2) and ABINIT (day-3) for solids, and into Gaussian (day-4) for molecules, today’s code (CP2K) is one which allows you to study both when focusing on dynamics and solvation.

ensembles

If ensembles were coffee…

The introduction into the Swiss army knife called CP2K was provided by Dr. Andy Van Yperen-De Deyne. He explained to us the nature of the CP2K code (periodic, tools for solvated molecules, and focus on large/huge systems) and its limitations. In contrast to the codes of the previous days, CP2K uses a double basis set: plane waves where the properties are easiest and most accurate described with plane waves and gaussians where it is the case for gaussians. By means of some typical topics of calculations, Andy explained the basic setup of the input and output files, and warned for the explosive nature of too long time steps in molecular dynamics simulations. The possible ensembles for molecular dynamics (MD) were explained as different ways to store hot coffee. Following our daily routine, this session was followed by a hands-on session.

In the afternoon, the advanced session was presented by a triumvirate:  Thierry De Meyer, who discussed QM/MM simulations in detail, Dr. Andy Van Yperen-De Deyne, who discused vibrational finger printing and Lennart Joos, who, as the last presenter of the week, showed how different codes can be combined within a single project, each used where they are at the top of their strength, allowing him to unchain his zeolites.

CP2K, all lecturers

CP2K, all lecturers: Andy Van Yperen-De Deyne (top left), Thierry De Meyer (top right), Lennart Joos (bottom left). All spring school participants hard at work during the hands-on session, even at this last day (bottom right).

The spring school ended with a final hands-on session on CP2K, where the CMM team was present for the last stretch, answering questions and giving final pointers on how to perform simulations, and discussing which code to be most appropriate for each project. At 17h, after my closing remarks, the curtain fell over this spring school on computational tools for materials science. It has been a busy week, and Kurt and I are grateful for the help we got from everyone involved in this spring school, both local and external guests. Tired but happy I look back…and also a little bit forward, hoping and already partially planning a next edition…maybe in two years we will return.

Guests from the VASP (Martijn Marsman, top left) and ABINIT group (Xavier Gonze, top right, Matteo Giantomassi, bottom left, Gian-Marco Rignanese, bottom right)

Our external lecturers from the VASP group (Martijn Marsman, top left) and the ABINIT group (Xavier Gonze, top right, Matteo Giantomassi, bottom left, Gian-Marco Rignanese, bottom right)

Apr 13 2015

Spring School Computational Tools: Day 1

Today our one-week spring school on computational tools for materials science kicked off. During this week, Kurt Lejaeghere and I host this spring school, which we have been busily organizing the last few months, intended to introduce materials scientists into the use of four major ab-initio codes (VASP, ABINIT, Gaussian and CP2K). During this first day, all participants are immersed in the theoretical background of molecular modeling and solid state physics.

springschool

Prof. Karen Hemelsoet presented a general introduction into molecular modeling, showing us which computational techniques are useful to treat problems of varying scales, both in space and time. With the focus going to the modeling of molecules she told us everything there is to know about the potential energy surface, (PES)  how to investigate it using different computational methods. She discussed the differences between localized (i.e. gaussian) and plane wave basis sets and taught us how to accurately sample the PES using both molecular dynamics and normal mode analysis. As a final topic she introduced us to the world of computational spectroscopy, showing how infrared spectra can be simulated, and the limitations of this type of simulations.

With the, somewhat mysterious, presentations of Prof. Stefaan Cottenier we moved from the  realm of molecules to that of solids. In his first session, he introduced density functional theory, a method ideally suited to treat extended systems at the quantum mechanical level. And showed that as much information is present in the electron density of a system as is in its wave function. In his second session, we fully plunged in the world of solids, and we were guided, step by step, towards a full understanding of the technical details generally found in the methods section of (ab-initio) computational materials science work. Throughout this session, NaCl was used as an ever present example, and we learned that our simple high-school picture of bonding in kitchen salt is a lie-to-children. In reality, Cl doesn’t gain an extra electron by stealing it away from Na, instead it is rather the Na 3s electron which is living to far away from the Na nucleus it belongs to.

Publication list

Full publication list: 2008 (1), 2009 (1), 2010 (3), 2011 (2), 2012 (4),2013 (3), 2014 (6), 2015 (5), 2016 (4), 2017 (4),2018 (1),2019 (3),2020 (5), 2021 (2), 2022 (4),2023 (2), 2024 (2) In Preparation (1), and Editorial work
PhD-thesis’es: 2009, 2012
Covers: 2013,2015,2022,2024

In Preparation/Press/Accepted

  1. The role of atomic reference models in the Hirshfeld-I atoms-in-molecules partitioning scheme
    Danny E. P. Vanpoucke, Sofie Van Damme, Veronique Van Speybroeck and Patrick Bultinck,
    XX, YY (2015), (on hold)
    doi: {IF(2014)=IIII}

2024

  1. First-principles investigation of hydrogen-related reactions on (100)–(2×1)∶H diamond surfaces
    Emerick Y. Guillaume, Danny E. P. Vanpoucke, Rozita Rouzbahani, Luna Pratali Maffei, Matteo Pelucchi, Yoann Olivier, Luc Henrard, and Ken Haenen,
    Carbon 222, 118949 (2024),
    doi: 10.1016/j.carbon.2024.118949 {IF(2022)=10.9}
  2. Cover Nature Reviews Physics
    Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E.P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, and Giovanni Pizzi,
    Nat. Rev. Phys. 6(1), (2024),
    doi: na (web) {IF(2021)=36.273}
  3. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
    Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E.P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, and Giovanni Pizzi,
    Nat. Rev. Phys. 6(1), 45-58 (2024),
    doi: 10.1038/s42254-023-00655-3 {IF(2021)=36.273}

2023

  1. Hydration sphere structure of architectural molecules: polyethylene glycol and polyoxymethylene oligomers
    Ahmed M. Rozza, Danny E. P. Vanpoucke, Eva-Maria Krammer, Julie Bouckaert, Ralf Blossey, Marc F. Lensink, Mary Jo Ondrechen, Imre Bakó, Julianna Oláh, and Goedele Roos,
    J. Mol. Liq. 384, 122172 (2023),
    doi: 10.1016/j.molliq.2023.122172 {IF(2021)=6.633}
  2. Elucidating the optimized P2 type Na0.67Mn1−xCuxO2 cathode active material via operando XAS
    S. Altin, S. Altundag, E. Altin, D. E. P. Vanpoucke, S. Avci, and M. N. Ates,
    J. Alloys Compd. 936, 168138 (2023),
    doi: 10.1016/j.jallcom.2022.168138 {IF(2021)=6.371}

2022

  1. Cover Polymer International
    Danny E.P. Vanpoucke, Marie A.F. Delgove, Jules Stouten, Jurrie Noordijk, Nils De Vos, Kamiel Matthysen, Geert G.P. Deroover, Siamak Mehrkanoon, and Katrien V. Bernaerts,
    Polymer International 71(8), i-i (2022),
    doi: 10.1002/pi.6434 {IF(2021)=3.213}
  2. A machine learning approach for the design of hyperbranched polymeric dispersing agents based on aliphatic polyesters for radiation curable inks
    Danny E.P. Vanpoucke, Marie A.F. Delgove, Jules Stouten, Jurrie Noordijk, Nils De Vos, Kamiel Matthysen, Geert G.P. Deroover, Siamak Mehrkanoon, and Katrien V. Bernaerts,
    Polymer International 71(8), 966-975 (2022),
    doi: 10.1002/pi.6378 {IF(2021)=3.213}
  3. Localized vibrational modes of GeV-centers in diamond: Photoluminescence and first-principles phonon study
    Kirill N. Boldyrev, Vadim S. Sedov, Danny E.P. Vanpoucke, Victor G. Ralchenko, and Boris N. Mavrin
    Diam. Relat. Mater. 126, 109049 (2022),
    doi: 10.1016/j.diamond.2022.109049 {IF(2021)=3.806}
  4. On the influence of water on THz vibrational spectral features of molecular crystals
    Sergey Mitryukovskiy, Danny E. P. Vanpoucke, Yue Bai, Théo Hannotte, Mélanie Lavancier, Djamila Hourlier, Goedele Roos and Romain Peretti,
    PhysChemChemPhys 24(10), 6107-6125 (2022),
    doi: 10.1039/D1CP03261E {IF(2021)=3.945}
  5. Deep Eutectic Solvents as Nonflammable Electrolytes for Durable Sodium-Ion Batteries
    Dries De Sloovere, Danny E. P. Vanpoucke, Andreas Paulus, Bjorn Joos, Lavinia Calvi, Thomas Vranken, Gunter Reekmans, Peter Adriaensens, Nicolas Eshraghi, Abdelfattah Mahmoud, Frédéric Boschini, Mohammadhosein Safari, Marlies K. Van Bael, An Hardy
    Advanced Energy & Sustainability Research 3(3), 2100159 (2022),
    doi: 10.1002/aesr.202100159 {IF(2022)=NA}

2021

  1. Assigning probabilities to non-Lipschitz mechanical systems
    Danny E. P. Vanpoucke, and Sylvia Wenmackers
    Chaos 31(12), 123131 (2021),   [Editor’s Pick]
    doi: 10.1063/5.0063388 {IF(2021)=3.741}
  2. Impact of methane concentration on surface morphology and boron incorporation of heavily boron-doped single crystal diamond layers
    Rozita Rouzbahani, Shannon S. Nicley, Danny E. P. Vanpoucke, Fernando Lloret, Paulius Pobendinskas, Daniel Araujo, and Ken Haenen,
    Carbon 172, 463-473 (2021),
    doi: 10.1016/j.carbon.2020.10.061 {IF(2021)=11.307}

2020

  1. Small Data Materials Design with Machine Learning: When the Average Model Knows Best
    Danny E. P. Vanpoucke, Onno S. J. van Knippenberg, Ko Hermans, Katrien V. Bernaerts, and Siamak Mehrkanoon
    J. Appl. Phys. 128 (5), 054901 (2020), [Featured Article][Scilight]
    doi: 10.1063/5.0012285 {IF(2021)=2.877}
  2. Partitioning the vibrational spectrum: Fingerprinting defects in solids
    Danny E. P. Vanpoucke,
    Comput. Mater. Sci. 181, 109736 (2020),
    doi: 10.1016/j.commatsci.2020.109736 {IF(2021)=3.572}
  3. Influence of diamond crystal orientation on the interaction with biological matter
    Viraj Damle, Kaiqi Wu, Oreste De Luca, Natalia Ortí-Casañ, Neda Norouzi, Aryan Morita, Joop de Vries, Hans Kaper, Inge Zuhorn, Ulrich Eisel, Danny E.P. Vanpoucke, Petra Rudolf, and Romana Schirhagl,
    Carbon 162, 1-12 (2020),
    doi: 10.1016/j.carbon.2020.01.115 {IF(2021)=11.307}
  4. UV-Curable Biobased Polyacrylates Based on a Multifunctional 2 Monomer Derived from Furfural
    Jules Stouten, Danny E. P. Vanpoucke, Guy Van Assche, and Katrien V. Bernaerts,
    Macromolecules 53(4), 1388-1404 (2020),
    doi: 10.1021/acs.macromol.9b02659 {IF(2021)=6.051}
  5. Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach
    Mohammadreza Hosseini, Danny E.P. Vanpoucke, Paolo Giannozzi, Masoud Berahman, Nasser Hadipour,
    RSC Adv. 10, 4786-4794 (2020),
    doi: 10.1039/C9RA09196C {IF(2021)=4.036}

2019

  1. Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study
    Danny E. P. Vanpoucke, Shannon S. Nicley, Jorne Raymakers, Wouter Maes, and Ken Haenen,
    Diam. Relat. Mater. 94, 233-241 (2019),
    doi: 10.1016/j.diamond.2019.02.024 {IF(2019)=2.650}
  2. Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route
    Seyyed Amin Rounaghi, Danny E. P. Vanpoucke, Elaheh Esmaeili, Sergio Scudino, and Jürgen Eckert
    J. Alloys Compd. 778, 327-336 (2019),
    doi: 10.1016/j.jallcom.2018.11.007 {IF(2019)=4.650 }
  3. Predicting Partial Atomic Charges in Siliceous Zeolites
    Jarod J. Wolffis, Danny E. P. Vanpoucke, Amit Sharma, Keith V. Lawler, and Paul M. Forster,
    Microporous and Mesoporous Materials 277, 184-196 (2019),
    doi: 10.1016/j.micromeso.2018.10.028 {IF(2019)=4.551}

2018

  1. Bookchapter:”Computational Chemistry Experiment Possibilities”
    Bartłomiej M. Szyja and Danny E. P. Vanpoucke
    Zeolites and Metal-Organic Frameworks. From Lab to Industry., Chapter 9, p 235-264 (2018),
    ISBN : 978-94-629-8556-8
    Amsterdam University Press

2017

  1. Revisiting the Neutral C-Vacancy in Diamond: Localization of Electrons through DFT+U
    Danny E. P. Vanpoucke, and Ken Haenen
    Diam. Relat. Mater. 79, 60-69 (2017),
    doi: 10.1016/j.diamond.2017.08.009 {IF(2017)=2.232}
  2. A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: a mechanistic study towards AlN-based ceramics
    Seyyed A. Rounaghi, Danny E. P. Vanpoucke, Hossein Eshghi, Sergio Scudino, Elaheh Esmaeili, Steffen Oswald, and Jürgen Eckert
    J. Alloys Compd. 729, 240-248 (2017),
    doi: 10.1016/j.jallcom.2017.09.168 {IF(2017)=3.779}
  3. Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride: A combined theoretical and experimental study
    Seyyed Amin Rounaghi, Danny E. P. Vanpoucke, Hossein Eshghi, Sergio Scudino, Elaheh Esmaeili, Steffen Oswald, and Jürgen Eckert,
    Phys. Chem. Chem. Phys. 19, 12414-12424 (2017),
    doi: 10.1039/C7CP00998D {IF(2017)=3.906}
  4. Linker Functionalization in MIL-47(V)-R Metal–Organic Frameworks: Understanding the Electronic Structure
    Danny E. P. Vanpoucke,
    J. Phys. Chem. C 121(14), 8014-8022 (2017),
    doi: 10.1021/acs.jpcc.7b01491 {IF(2017)=4.484}

2016

  1. Mechanochemical route to the synthesis of nanostructured Aluminium nitride
    Seyyed Amin Rounaghi, Hossein Eshghi, Sergio Scudino, Anastasia Vyalikh, Danny E. P. Vanpoucke, Wolfgang Gruner, Steffen Oswald, Ali-Reza Kiani-Rashid, Mohsen Samadi-Khoshkhoo, Ulrich Scheler, and Jürgen Eckert
    Scientific Reports 6, 33375 (2016),
    doi: 10.1038/srep33375 {IF(2016)=4.259}
  2. First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors
    Arthur De Vos, Kurt Lejaeghere, Danny E.P. Vanpoucke, Jonas J. Joos, Philippe F. Smet, and Karen Hemelsoet,
    Inorg. Chem. 55(5), 2402–2412 (2016),
    doi: 10.1021/acs.inorgchem.5b02805 {IF(2016)=4.857}
  3. Computational Materials Science: Where Theory Meets Experiments
    Danny E. P. Vanpoucke,
    ICACC 2015 conference proceeding, Developments in Strategic Ceramic Materials: Ceramic Engineering and Science Proceedings 36(8), 323-334 (2016),
    ISBN: 978-1-119-21173-0
  4. Doping of CeO2 as a Tunable Buffer Layer for Coated Superconductors: A DFT Study of Mechanical and Electronic Properties
    Danny E. P. Vanpoucke,
    ICACC 2015 conference proceeding, Developments in Strategic Ceramic Materials: Ceramic Engineering and Science Proceedings 36(8), 169-177 (2016),
    ISBN: 978-1-119-21173-0

2015

  1. Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study
    Kevin Hendrickx, Danny E.P. Vanpoucke, Karen Leus, Kurt Lejaeghere, Andy Van Yperen-De Deyne, Veronique Van Speybroeck, Pascal Van Der Voort, and Karen Hemelsoet
    Inorg. Chem. 54(22), 10701-10710 (2015),
    doi: 10.1021/acs.inorgchem.5b01593 {IF(2015)=4.820}
  2. A Flexible Photoactive Titanium Metal-Organic Framework Based on a [TiIV3(μ3-O)(O)2(COO)6] Cluster
    Bart Bueken, Frederik Vermoortele, Danny E. P. Vanpoucke, Helge Reinsch, Chih-Chin Tsou, Pieterjan Valvekens, Trees De Baerdemaeker, Rob Ameloot, Christine E. A. Kirschhock, Veronique
    Van Speybroeck, James M. Mayer and Dirk De Vos,
    Angew. Chem. Int. Ed. 54(47), 13912-13917 (2015),
    doi: 10.1002/anie.201505512 {IF(2015)=11.705}
  3. Cover Image of CrystEngComm
    Thomas Bogaerts, Louis Vanduyfhuys, Danny E.P. Vanpoucke, Jelle Wieme, Michel Waroquier, Pascal Van Der Voort, and Veronique Van Speybroeck,
    Cryst. Eng. Comm. 17(45), 8565 (2015),
    doi: 10.1039/C5CE90198G {IF(2015)=3.849}
  4. Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
    Thomas Bogaerts, Louis Vanduyfhuys, Danny E.P. Vanpoucke, Jelle Wieme, Michel Waroquier, Pascal Van Der Voort, and Veronique Van Speybroeck,
    Cryst. Eng. Comm. 17(45), 8612-8622 (2015),
    doi: 10.1039/C5CE01388G {IF(2015)=3.849}
  5. Mechanical Properties from Periodic PlaneWave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework
    Danny E. P. Vanpoucke, Kurt Lejaeghere, Veronique Van Speybroeck, Michel Waroquier, and An Ghysels,
    J. Phys. Chem. C 119(41), 23752-23766 (2015),
    doi: 10.1021/acs.jpcc.5b06809 {IF(2015)=4.509}
  6. Convergence of Atomic Charges with the Size of the Enzymatic Environment
    Danny E. P. Vanpoucke, Julianna Oláh, Frank De Proft, Veronique Van Speybroeck, and Goedele Roos
    J. Chem. Inf. Model. 55(3), 564-571 (2015),
    doi: 10.1021/ci5006417 {IF(2015)=3.657}

2014

  1. Comment on ‘Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires’
    Danny E. P. Vanpoucke,
    Nanotechnology 25(45), 458001 (2014),
    doi: 10.1088/0957-4484/25/45/458001 {IF(2014)=3.821}
  2. Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles
    Danny E. P. Vanpoucke, Jan W. Jaeken, Stijn De Baerdemacker, Kurt Lejaeghere
    and Veronique Van Speybroeck
    Beilstein J. Nanotechnol. 5, 1738-1748 (2014),
    doi: 10.3762/bjnano.5.184 {IF(2014)=2.670}
  3. Aliovalent Doping of CeO2: DFT study of oxidation state and vacancy effects
    Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck, and Isabel Van Driessche
    J. Mater. Chem. A 2, 13723-13737 (2014),
    doi:10.1039/C4TA02449D {IF(2014)=7.443}
  4. Rationality: A Social-Epistemology Perspective
    Sylvia Wenmackers, Danny E. P. Vanpoucke, and Igor Douven,
    Front. Psychol. 5, 581 (14 pages) (2014),
    doi: 10.3389/fpsyg.2014.00581 {IF(2014)=2.560}
  5. Modeling 1D structures on semiconductor surfaces: Synergy of theory and experiment
    Danny E. P. Vanpoucke,
    J. Phys.: Condens. Matter 26(13), 133001 (2014), (commissioned Topical Review)
    doi: 10.1088/0953-8984/26/13/133001 {IF(2014)=2.346}
  6. Tetravalent Doping of CeO2: The impact of valence electron character on group IV dopant influence
    Danny E. P. Vanpoucke, Stefaan Cottenier, Veronique Van Speybroeck, Isabel Van Driessche, and Patrick Bultinck,
    J. Am. Ceram. Soc. 97(1), 258-266 (2014),
    doi:10.1111/jace.12650 {IF(2014)=2.610}

2013

  1. New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): Synthesis, Characterization and CO2 Adsorption Properties
    Shyam Biswas, Danny E. P. Vanpoucke, Toon Verstraelen, Matthias Vandichel, Sarah Couck, Karen Leus, Ying-Ya Liu, Michel Waroquier, Veronique Van Speybroeck, Joeri F. M. Denayer, and Pascal Van Der Voort,
    J. Phys. Chem. C 117(44), 22784-22796 (2013),
    doi: 10.1021/jp406835n {IF(2013)=4.835}
  2. Cover Image of Journal of Computational Chemistry
    Danny E. P. Vanpoucke,
    J. Comput. Chem. 34(5), i-ii (2013),
    doi:10.1002/jcc.23239 {IF(2013)=3.601}
  3. Reply to ‘Comment on “Extending Hirshfeld-I to bulk and periodic materials” ‘
    Danny E. P. Vanpoucke, Isabel Van Driessche, and Patrick Bultinck,
    J. Comput. Chem. 34(5), 422-427 (2013),
    doi:10.1002/jcc.23193 {IF(2013)=3.601}
  4. Extending Hirshfeld-I to bulk and periodic materials
    Danny E. P. Vanpoucke, Patrick Bultinck, and Isabel Van Driessche,
    J. Comput. Chem. 34(5), 405-417 (2013),
    doi:10.1002/jcc.23088 {IF(2013)=3.601}

2012

  1. Investigation of tunable buffer layers for coated superconductors:from solid state physics to quantum chemistry
    Danny E. P. Vanpoucke,
    Ph.D. Thesis at University of Ghent, Belgium (2012),
  2. Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOd epitaxial layers
    Vyshnavi Narayanan, Petra Lommens, Klaartje De Buysser, Danny E.P. Vanpoucke, Ruben Huehne,
    Leopoldo Molina, Gustaaf Van Tendeloo , Pascal Van Der Voort, Isabel Van Driessche,
    J. Mater. Chem. 22, 8476 (2012),
    doi:10.1039/C2JM15752G {IF(2012)=6.101}
  3. Models and simulations in material science: two cases without error bars
    Sylvia Wenmackers and Danny E. P. Vanpoucke,
    Statistica Neerlandica 66, 339-355 (2012),
    doi: 10.1111/j.1467-9574.2011.00519.x {IF(2012)=0.585}
  4. Tuning of CeO2 buffer layers for coated superconductors through doping
    Danny E. P. Vanpoucke, Stefaan Cottenier, Veronique Van Speybroeck, Patrick Bultinck, and Isabel Van Driessche,
    Appl. Surf. Sci. 260, 32-35 (2012),
    doi: 10.1016/j.apsusc.2012.01.032, {IF(2012)=2.112}
  5. Probability of inconsistencies in theory revision, A multi-agent model for updating logically interconnected beliefs under bounded confidence
    S. Wenmackers, D. E. P. Vanpoucke and I. Douven,
    Eur. Phys. J. B 85:44(2012),
    doi: 10.1140/epjb/e2011-20617-8 {IF(2012)=1.282}

2011

  1. Pt Nanowires on Ge(001): Sheep in Wolf’s Clothing?
    Danny E. P. Vanpoucke
    Belgian Physical Society Magazine 3, 11-16 (2011), (Featured Article for the BF)
  2. Density functional theory study of La2Ce2O7: disordered fluorite vs pyrochlore structure
    Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck and Isabel Van Driessche,
    Phys. Rev. B 84, 054110 (2011),
    doi: 10.1103/PhysRevB.84.054110 {IF(2011)=3.691}

2010

  1. CO adsorption on Pt-induced Ge nanowires
    Danny E. P. Vanpoucke and G. Brocks,
    Phys. Rev. B 81, 235434 (2010),
    doi: 10.1103/PhysRevB.81.235434 {IF(2010)=3.774}
  2. Pt-induced nanowires on Ge(001): A density functional theory study
    Danny E. P. Vanpoucke and G. Brocks,
    Phys. Rev. B 81, 085410 (2010),
    doi: 10.1103/PhysRevB.81.085410 {IF(2010)=3.774}
  3. Density functional theory study of Pt-induced Ge(001) reconstructions
    Danny E. P. Vanpoucke and G. Brocks,
    Phys. Rev. B 81, 035333 (2010),
    doi: 10.1103/PhysRevB.81.035333 {IF(2010)=3.774}

2009

  1. Ab Initio study of Pt Induced Nanowires on Ge(001)
    Danny E. P. Vanpoucke,
    Ph.D. Thesis at University of Twente, The Netherlands (2009),
    doi: 10.3990/1.9789036528733

    ISBN : 978-90-365-2873-3

  2. The formation of Self-Assembled Nanowire Arrays on Ge(001): a DFT study of Pt Induced Nanowire Arrays
    Danny E. P. Vanpoucke and G. Brocks,
    Mater. Res. Soc. Symp. Proc. 1177, 1177-Z03-09 (2009),
    doi: 10.1557/PROC-1177-Z03-09

2008

  1. Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): A density functional theory study
    Danny E. P. Vanpoucke and G. Brocks,
    Phys. Rev. B 77, 241308(R) (2008),
    doi: 10.1103/PhysRevB.77.241308 {IF(2008)=3.322}

Editorial work

Computational Nanoscience – How to Exploit Synergy Between Predictive Simulations and Experiment
Curran Associates, Inc. ( Jun 2010 )
series: Materials Research Society Symposium Proceedings Volume 1177
ISBN: 9781617383960
Editor: Vanpoucke D.
proceedings.com

Jan 28 2015

39th ICACC: Day 2

Today I had to get to work myself, unlike the first day of the ICACC where I was only a spectator. At 8h30 I kicked of the GYIF as the first speaker in a session called “Theoretical Modeling and Applications” with my presentation: Computational Materials Science: Where Theory meets Experiment. Intended for a general audience of (expectedly mainly) experimental materials scientist this presentation was aimed to show the audience that computational materials science has in the last decades developed to the level where results relevant for real-life applications in materials science can be obtained. For this I used three examples of my own work: (1) Pt nanowires on Ge(001), where I used simulated STM to build an accurate atomistic model of these wires, (2) doped cerium oxides, where the influence of doping on lattice parameter and thermal expansion coefficients was studied for the purpose of matching them to those of other materials, and (3) Metal-Organic Frameworks, where I showed that the spin-configuration of the MIL-47(V) MOF is linked to the transition pressure inducing breathing.

Later on during the morning, I had the pleasure of chairing the session “Additive Manufacturing” together with Valerie Wiesner from NASA. During this session Mahref Vali and Lisa Rueschoff presented their most recent work on 3D printing of ceramic materials, a technique which will allow the printing of ceramic components in the future. The third speaker of this session, Rumi Kitazawa, delighted us with an inspiring talk on the “Engineering applications of Menger sponges”. A Menger sponge is a fractal related to the Cantor set, as such a fully developed Menger sponge can not be build with any real material, however, using 3D printing it is possible to build a structure with Menger sponge like features (i.e. with holes down to a certain size). By comparing experimental stress tests on such 3D-printed systems with calculations of the strain energy in such a structure, Rumi was able to show these Menger materials have a peculiar, albeit very organised, strain pattern along the main diagonal of the material. The combination of large and small pores present in these Menger sponge materials may make this behavior relevant for MOF (and other porous) materials, where the large pores reflect inter-grain pores, while the small pores are the pores of the MOF. So this is definitely a topic to remember.

Next to presentations, conferences also contain social events. Today, there were two social events; at noon there was a luncheon by the GYIF where the young investigators could mix with people from industry and senior group leaders. In the evening there was the first poster session and booth-stand where companies try to sell their services and lab equipment. Somehow, as a theoretician, I am always a bit at a loss at such events. To draw in more people, there was also a shot-glass contest. No, it was not the goal to drink as much as possible, but to build a protective structure around a shot-glass using only 15 drinking straws (no tape, wire, paper, staples,… allowed). To find the most protective structure, the shot-glass and straw constructions were dropped from various heights. Twenty four teams started at a drop height of 3 feet (~1 m), where already the first shot-glass didn’t survive the drop. Every round, the drop height was increased by 3 feet. For a drop of 20 feet (~6 m) there were only two teams remaining, including our team. Altough our glass survived its first bounce, the second bounce unfortunately broke our glass (darn). Then it was the turn of our remaining competitor, who’s shot-glass exploded into shards on first impact. Officially the result was a draw, although it is clear our construct had clearly the upper hand 😎 .

Our mixed Theoretical-Experimental "international-multi-university" research team. Left to right: me (UGhent, Belgium), Bert Conings (UHasselt, Belgium), and Chenxin Jin (Dalhousie University, Canada) On the right hand side, you can see our construct of straws around the shot glass.

Our mixed Theoretical-Experimental “international-multi-university” research team. Left to right: me (UGhent, Belgium), Bert Conings (UHasselt, Belgium), and Chenxin Jin (Dalhousie University, Canada)
On the right hand side, you can see our construct of straws around the shot glass.

Welcome,

I am Danny Vanpoucke, an assistant professor in computational materials research at Hasselt University. My work mainly focuses on materials science at the atomic scale. Within my research group QuATOMs (Quantum and Artificial inTelligence design Of Materials), part of materials chemistry, we aim to accelerate quantum chemical calculations through machine learning based on small data sets.

As a computational scientist, I am a theoretician at heart, but I also wish to understand experiments and make predictions about nature. For this reason, all the projects I work(ed) on are in collaboration with experimental scientists.

From 2005 to 2009, I worked at the Computational Materials Science group of Prof. Paul Kelly at the the University of Twente (the Netherlands). I obtained my PhD in Physics, in September 2009, at the Faculty of Science and Technology and the MESA+ Institute for Nanotechnology at the same university. In my dissertation, I developed a program, called HIVE, for simulating Scanning Tunneling Microscopy (STM) images. The method was successfully applied to study platinum (Pt) induced nanowires on a germanium (Ge) surface. Whereas STM has no chemical sensitivity, by comparing simulated images with the experimental data, the chemical elements in the structure can be identified.

From the end of 2009 until the end of 2012, I was a member of the solid state chemistry group (SCRiPTS) of Prof. Isabel Van Driessche in the Department of Inorganic and Physical Chemistry of Ghent University (Belgium). In this project, my research focused on cerium (Ce) oxides, as buffer layers for coated superconductors, which I studied using ab initio calculations. During this project I came into contact with the chemical concept of “atoms-in-molecules” via Prof. Patrick Bultinck (Quantum chemistry group). This entire body of work lead to a second PhD, this time in chemistry.

In January 2013, I started working with Prof. Veronique Van Speybroeck, at the center for molecular modeling (CMM), and since October 2014, I was granted a postdoctoral fellowship by the Research Foundation – Flanders (FWO) to work on Metal-Organic Frameworks (MOFs). These very porous materials (>50% of the material is empty space) have a huge internal surface-area. This places them at the conceptual boundary between solids and surfaces. In addition, their compound nature (inorganic nodes bound via organic linkers) makes them highly tunable and places them at the interface between solid-state physics and quantum chemistry. However, their beauty from the fundamental point of view is equaled by the computational expense and difficulty of performing high quality and high accuracy calculations on these systems. Since the first of March 2016, I have moved with my project to the University of Hasselt, where my computational work also expands into the realm of doped diamond.

From July 2019 until December 2020, I worked at the University of Maastricht on a collaborative project between the Aachen-Maastricht Institute for Biobased Materials (AMIBM) and the Department of Data Science and Knowledge Engineering (DKE). In this project, I developed a machine-learning framework for small data sets, which was applied on several experimental data sets. The resulting publications were selected as featured publication for a special issue on machine learning in materials research, and the cover publication of a Polymer international issue in 2022. This project allowed me grow as a computational materials researcher in the fast growing branch of machine learning and artificial intelligence focused on materials research and materials design.

Since mid 2020, I was also involved in the development of the new masters program “materiomics” at Hasselt University. In this program, we train students of physics and chemistry to become interdisciplinary materials researchers with a broad basic knowledge of materials research, and specialization in one of 4 topics: Materials for (1) Energy, (2) Health, (3) Circularity or (4) Quantum-technology. Within this program, my contribution focuses on the computational modelling part of materials, teaching all our students the very basics of first principles modeling, machine learning and much more. The program officially started in September 2022, with our first eight master students. I hope to enthuse them about the possibilities of computational materials modelling and design.

 

Having both a PhD in  Physics and Chemistry, and as a computational scientist working at the interface between theory and experiment, life feels a bit like that of a delocalized particle: everywhere at once. This website is dedicated to my work, and contains a blog where you can find my ideas on this work and the life of a delocalized physicist, even if he is part of the department of chemistry.

 

I hope you enjoy browsing these pages,

Danny Vanpoucke.

Jan 01 2023

Review of 2022

Happy New Year

2022 has been a year of many firsts. Most importantly, it is the year I started as a tenure track professor (i.e. assistant professor) starting the QuATOMs group at Hasselt University. In addition, this is the first year the new master materiomics program at UHasselt was provided. In this program, I’m responsible for the theoretical and computational components of materials research, and thus teaching several new classes which are unique in the world. Next year, the second master year will start, with more classes to create.

But before we launch into these new and interesting times, lets look back at 2022 one last time, keeping up with  tradition. What have I done during the last year of academic merit.

1. Publications: +4 (and currently a handful in progress)

2. Cover publication: +1

Cover Polymer International: Machine learning on small data sets, application on UV curable inks.

Cover Polymer International: Machine learning on small data sets, application on UV curable inks.

  • Cover Polymer International
    Danny E.P. Vanpoucke, Marie A.F. Delgove, Jules Stouten, Jurrie Noordijk, Nils De Vos, Kamiel Matthysen, Geert G.P. Deroover, Siamak Mehrkanoon, and Katrien V. Bernaerts,
    Polymer International 71(8), i-i (2022),
    doi: 10.1002/pi.6434 {IF(2021)=3.213}

3. Project proposals accepted: +1

  • Digitization of lignin polyurethane development (DigiLignin), in a consortium with Maastricht University and VITO.

4. Completed refereeing tasks: +12

  • Optical Materials
  • Journal of Applied Physics (2x)
  • Frontiers in Physics
  • Journal of Physics: Condensed Matter (2x)
  • Diamond and Related Materials (6x)

5. Conferences & seminars: +3/+1 (Attended & Organised)

With regard to conferences, 2022 was the year everyone wanted to go back to “normalcy”, though COVID is still very much present.

  • SBDD XXVI, Hasselt University, Belgium, March 9th-11th, 2022 [poster presentation, PhD student]
  • BPS-2022, Tabloo Science expo (SCK-CEN), Belgium, May 18th, 2022 [oral presentation]
  • DFT-2022: 19th International Conference on Density Functional Theory and its Applications, Brussels, Belgium, August 28th-September 2nd, 2022. [member of National Organization Committee; poster]
  • VUB-virtual seminar @ALGC group (F. De Proft), Online, November 29th, 2022 [invited seminar presentation]

6. Current size of HIVE:

  • 62K lines of program (code: 69 %)
  • ~100 files
  • 50 (command line) options

7. Hive-STM program:

And now, upward and onward, a new year, a fresh start.

Jan 01 2020

Review of 2019

Happy New Year

2019 has come and gone. 2020 eagerly awaits getting acquainted. But first we look back one last time, trying to turn this into a old tradition. What have I done during the last year of some academic merit.

Publications: +3 (and currently +5 submitted)

 

Completed refereeing tasks: +9

  • Applied Physics Letters
  • Journal of Physics Communication
  • Super Conducting Science and Technology
  • Crystals
  • Journal of Physics: Condensed Matter (2x)
  • Diamond and Related Materials (3x)

 

Conferences & workshops: +7 (Attended) 

  • Consortium meeting D-NL-HIT, Hochschule Niederrhein, Krefeld, Germany, September 19th 2019
  • Workshop: Coatings Technology & Application of Machine Learning, Hochschule Niederrhein, Krefeld, Germany, September 2nd-6th , 2019
  • Summer School: “Let’s Talk Science”, Antwerp, Belgium, July 2nd, 2019 [invited plenary talk]
  • Summer School on Data Science, Maastricht University, The Netherlands, June 26th-28th,  2019
  • VSC-user day, Brussels, Belgium, June 4th, 2019 [poster presentation]
  • Belgian Physical Society annual meeting 2019, ULB, Brussels, May 22nd, 2019 [poster presentation]
  • SBDD XXIV, Hasselt University, Belgium, March 13th-15th, 2019

 

Science Communication Events: +3  

  • Casting Keynotes TEDxUHasselt:”The Virtual Lab”, November 26th, 2019 [first prize, TEDx talk 2020]
  • Summer School: “Let’s Talk Science”, Antwerp, Belgium, July 2nd, 2019 [invited plenary talk]
  • Universiteit van Vlaanderen: “Kan jij met je computer een snellere smartphone ontwikkelen”, February 19th, 2019 [Live presentation at UvV, Online April 1st]

 

Research Stay: +1           With Prof. Klauss-Uwe Koch, Westfälishe Hochschule, Recklinghausen, Germany, July 29th – August 2nd, 2019

PhD-students: +1             Guillaume Emerick (September 2019-August 2023,PhD student UHasselt-UNamur Project, Belgium, Awarded grant for this project)

Bachelor-students: +1   Siebe Frederix (3rd Bach. Phys., Project: Atoms in Molecules based on force partitioning)

Positions: +1                         Started working on Machine Learning at AMIBM of Maastricht University

 

Current size of HIVE:

  • Finally started a public version of HIVE at github: HIVE 4.x   (3.5K lines, 6 commands available)
  • 60K lines of program (code: 70 %)
  • ~90 files
  • 49 (command line) options

Hive-STM program:

And now, upward and onward, a new year, a fresh start.