Priv.-Doz. Dr. Mellau
DataScience, Molekülphysik & Spektroskopie
English version below
Data Science I
Diese Vorlesung ist eine Einführung in Python und richtet sich an Studierende der Naturwissenschaften. Für diese Studenten ist es eine große Herausforderung, gleichzeitig Physiker oder Chemiker und Data-Science-Spezialist zu werden, da das Hauptziel ihres Studiums darin besteht, Physiker oder Chemiker und nicht Informatiker zu werden. Ich habe eine Vorlesungsstruktur für Data Science entwickelt, die diesen wichtigen Aspekt berücksichtigt. Die Vorlesung beginnt bei "Null", da viele meiner Studierenden noch nie ein Programm geschrieben haben und keine Ahnung haben, wie ein Programm funktioniert. Die Ideen, die notwendig sind, um Programme zu verstehen und zu schreiben, werden Schritt für Schritt eingeführt, wobei zunächst Python als prozedurales Programmiersystem verwendet wird. Wir konzentrieren uns auf die wichtigsten Ideen und Syntaxelemente, so dass viele Aspekte, die normalerweise Vorlesungen füllen, während der praktischen Arbeit mit der Online-Dokumentation entdeckt werden können. Nachdem die Studierenden gelernt haben, einfache Programme zu schreiben, beginnen wir mit Anwendungen zur Datenanalyse, die Chemiestudierende in ihrer täglichen Forschungsarbeit benötigen. In diesem Teil der Vorlesung verwende ich einige Datensätze, die sich auf die chemischen und technischen Aspekte des Klimawandels beziehen. Die Projekte, die die Studierenden am Ende des Kurses für ihre Note entwickeln müssen, beziehen sich ebenfalls auf dieses Problem. Ich bin ein Lehrer der alten Schule, der viel mit Kreide und Tafel arbeitet, so dass die Vorlesungsunterlagen eigentlich nur einen Teil des Stoffes abdecken. Einer dieser wichtigen Aspekte ist es, die Gemeinsamkeiten und Unterschiede zwischen verschiedenen Programmiersprachen zu lernen. Während des Kurses lernen wir diesen Aspekt für das Mathematica-System und die Programmiersprache Swift.
- Programmieren mit Python für Studierende ohne Programmiererfahrung, prozedurale Programmiertechniken
- Das erste Programm
- Boolesche Daten und die Schlüsselwörter True/False
- Speichern von Text als Daten in Computerprogrammen
- Das Konzept des Datentyps
- Methoden
- if, if/else und if/elif/else Konstrukte
- Python Listen vom Typ list
- Initialisierung einer Python-Liste
- Indizierung von Python-Listen - Auslesen/Ersetzen des i-ten Elements
- Globale Funktionen und Operatoren für Listen
- Syntax eines Bereichs von Elementen - Der Datentyp slice
- Methoden der Phyton-Liste
- Das Tupel als Gruppe von Datenelementen
- Python-Programmschleifen
- Die while-Schleife
- Gezählte Schleifen: die for-Schleife
- break-Unterbrechung einer Schleife und das for/else-Konstrukt
- for ... in automatisch iterierte Schleife für Listen
- Python Listen-Abstraktion
- while-Schleife oder for-Schleife?
- Python-Funktionen
- Definition von Funktionen (Teil 1)
- Eine Liste oder ein Tupel in Funktionsargumente umwandeln
- Namensräume und Module
- Namensräume
- Python Module
- Pakete und importieren von Untermodulen
- Fortgeschrittene Funktionalität der Programmiersprache Python
- Bezeichner und Objekte
- Veränderliche und unveränderliche vs. Werttyp- und Zeigertyp-Objekte
- Operatoren
- Iteration über Objekte
- Was ist zu tun, wenn das Programm auf einen Fehler stösst?
- Set
- Dictionary
- Strukturierte Datensätze in Python
- Objekte vom Typ class in Python
- Methoden der Klassenobjekte in Python
- Klassenattribute
- Objektorientiertes Programmieren
- Methode der übergeordneten Klasse aufrufen
- Mehr zu Funktionen in Python
- Übergabe als Referenzargument
- Funktionsüberladung
- Numpy und SciPy Module
Grundlagen der Dateiverarbeitung mit Python
- Grundlagen der Datenanalyse
- Simulation gemessener Datensätze
- Eine Menge von Datenpunkten plotten
- Ein Histogramm mit Python erstellen
- Anpassung nichtlinearer Modelle mit Python
- Grundlagen der Kurvenanpassung
- Visualisierung der Kurvenanpassung
- Herunterladen von Datensätzen aus dem Internet mit einem Python-Programm
- Import von csv-Datensätzen
- Anpassung nichtlinearer mehrdimensionaler Modelle: die Keeling-Kurve
- Wenn eine nichtlineare Anpassung fehlschlägt
- Die Anpassungsschritte des Levenberg-Marquardt-Algorithmus
- Optimierung und Wurzelfindung
- Das Problem der Minimumsuche
- Das Problem des globalen vs. lokalen Minimums
- Visualisierung des Parameterraums mit Konturplots
- Visualisierung des Parameterraums mit 3D plots
- Kurvenanpassung als Minimumsuche
- Problem der Fehlanpassung vs. Topologie des Parameterraums
- Gewichtete Anpassung
Molekülsymmetrie und Spektroskopie
- Mathematische Grundlagen I: Einführung in die Algebra (Grundlagen, Abbildung, Verknüpfung, Verknüpfungstafel, Gruppe, Isomorphismus, Äquivalenzklassen, Permutationen)
- Mathematische Grundlagen II: Matrizen (Blockdiagonalmatrix, Determinante, Eigenwertproblem und geometrische Deutung, Diagonalisierbarkeit, Eigenräume, Drehmatrix, Spiegelungsmatrix)
- Spektroskopische Methoden (Elektromagnetische Strahlung, Strahlungsdetektoren, Aufbau von Spektrometern, FT-Spektrometer)
- Punktgruppen (Symmetrieelemente und -operationen, Rotationsgruppe, Punktgruppe, Schönflies-Nomenklatur)
- Darstellungstheorie (irreduzible Darstellung, Darstellungstafel, Charaktertafel, direktes Produkt)
- Rotationsspektroskopie (Hauptachsensystem und der starre, mehratomige Rotator, Rotationszustände)
- Schwingungsspektroskopie (Normalschwingungen, GF-Berechnung, lokalisierte Schwingungen, Auswahlregeln)
Data Science I
This lecture is an introduction to Python and is aimed for science students. Becoming a physicist or chemist and a data science specialist at the same time is a big challenge for these students, since the main goal of their studies is to become a physicist or chemist and not a computer scientist.I have developed a lecture structure for Data Science that takes this important aspect into account. The lecture starts from "zero" as many of my students have never written a programme before and have no idea how a programme works. The ideas needed to understand and write programmes are introduced step by step, starting with Python as a procedural programming system. We focus on the most important ideas and syntax elements, so that many aspects that normally fill lectures can be discovered through hands-on work with the online documentation. After the students have learnt to write simple programs, we start with applications for data analysis that chemistry students need in their daily research. In this part of the lecture, I use some data sets related to the chemical and engineering aspects of climate change. The projects that the students have to develop at the end of the course for their grade are also related to this problem. I am an old-school teacher who works a lot with chalk and blackboard, so the lecture notes really only cover part of the material. One of those important aspects is learning the similarities and differences between different programming languages. During the course we learn this aspect for the Mathematica system and the Swift programming language.
- Programming with Python for students without programming experience, procedural programming techniques
- The first program
- Boolean data and the True/False keywords
- Storing text as data in computer programs
- The concept of data type
- Methods
- if, if/else and if/ elif/else constructs
- Python list type lists
- Initialisation of a Python list
- Indexing Python lists - reading/replacing the 'i'-th element
- Global functions and operators for lists
- Syntax of a range of elements - The 'slice' data type
- Methods of the Phyton list
- The tuple as a group of data items
- Python program loops
- The while loop
- Counted loops: the for loop
- break interruption of a loop and the for/else construct
- for ... in automatically iterated loop for lists
- Python list comprehension
- while loop or for loop ?
- Python functions
- Definition of functions (Part 1)
- Convert a list or tuple to function arguments
- Namensräume und Module
- Name spaces
- Python module
- Packages and importing submodules
- Advanced features of the Python programming language
- Identifiers and Objects
- Mutable and immutable vs value type and pointer type objects
- Operators
- Iterate over objects
- What to do if the program encounters an error ?
- Set
- Dictionary
- Structured data sets in Python
- class type objects in Python
- Methods of class objects in Python
- Class attributes
- Object oriented programming
- Calling parent class method
- More about funtions in Python
- Pass by reference
- Function overloading
- Numpy and SciPy modules
Grundlagen der Dateiverarbeitung mit Python
- Basics of data analysis
- How to simulate measured data sets
- Plot a set of data points
- Create a histogram with Python
- Fitting non-linear models with Python
- Curve fitting basics
- Visualisation of a curve fit
- Download of data sets from the Internet with a Python program
- Import of csv data sets
- Fitting nonlinear multidimensional models: the Keeling curve
- Nonlinear fit failure
- The fitting steps of the Levenberg-Marquardt algorithm
- Optimization and root finding
- The problem of minimum search
- The problem of the global vs. local minimum
- Visualisation of the parameter space with contour plots
- Visualisierung des Parameterraums mit 3D plots
- Curve fitting as minimum search
- Failed fit problem vs. topology of parameter space
- Weighted fit
List of courses held by PD Dr. Georg Mellau
Data Science with Python
Lecture with integrated exercises, 2-hour lectures per week, Chemistry and materials science, Bachelor of Science/Master of Science 2023,2022,2021
Data Science with Mathematica
Lecture with integrated exercises, 2-hour lectures per week, two semesters Chemistry and materials science, Bachelor of Science/Master of Science 2021,2020, 2019, 2018.
Molecular symmetry and spectroscopy
Lecture with integrated exercises, two 2-hour lectures per week Chemistry and materials science, Bachelor of Science/Master of Science 2023,2022, 2021, 2020, 2019, 2018, 2017, 2016, 2015(english), 2013, 2012, 2011, 2010.
Quantum mechanics for chemists
Lecture with integrated exercises, two 2-hour lectures per week Chemistry and materials science, Bachelor of Science/Master of Science 2018.
Practical spectroscopy
Lecture with integrated exercises, two 2-hour lectures per week Materialwissenschaften, Master of Science
2016.
Quantum mechanics and elementary quantum chemistry
Two 2-hour lectures per week
Chemistry and materials science, Bachelor of Science/Master of Science 2013, 2012, 2011, 2010, 2008(english).
Basic Data Science for chemists, food chemists and materials scientists
Foundations of modern data processing, scientific knowledge, analysis and presentation of experimental data. Lecture and computer lab exercises with qualified tutors
Personal exercises for all approx. 120 participants from a total of 2000 exercises Bachelor of Science (chemistry, food chemistry and materials science) 2018-2017(lectures), 2016 2015, 2014, 2013, 2012, 2011, 2010, 2009, 2008
Theory of the Fourier transform and the Fourier transform spectrometers
Two 2-hour lectures per week 2009, 2008, 2007, 2006
Five 2-hour lectures per week (englisch) 2012, ELTE University Budapest, Hungary
High resolution molecular spectroscopy I. and II.
Advanced module (assisted learning and project work) Chemistry and materials science, Master of Science 2013, 2011, 2010
Physical computer science
Symbolic programming techniques with Mathematica
Lecture with integrated computer lab exercises (with script and exercise sheets) Chemistry and materials science Ph.D. students
2005
Object-oriented programming with C++
Lecture with integrated exercises (with script and exercise sheets) Master students of Chemistry and Physics
1996
Assistant lecturer, advanced physical chemistry practical course (2001-2007) Assistant lecturer, basic physical chemistry practical course (2001-2007)
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Prediction of the vibrational angular momentum dependent dip of the vibrational energies for linear molecules as the vibrational excitation approaches the transition state (J. Chem. Phys., 134, 234303 (2011)) |
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Spectroscopic Characterization of Transition States
In a paper published in 2015 (“Spectroscopic Characterization of Isomerization Transition States”,Science, 350, 1338 (2015)), we show how it is possible to extract the chemically relevant saddle point energy from spectroscopic data. By examining the pattern of vibrational levels in the spectrum of an isomerizing system (see G. Ch. Mellau J. Chem. Phys., 134, 234303 (2011)) , we have discovered a new way to precisely measure the energies of transition states. The technique also reveals information about the structure and vibrations of the transition state, which gives insight into the mechanism of the isomerization. It was not previously known that the mechanism of a chemical reaction could be deduced from spectroscopic data. |
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Saddle Point Localization of Molecular Wave- functions
In a theoretical work (Scientific Reports, 2016 ) based on the analysis of the highly excited bending states of the [H,C,N] molecular system I identified the bend- ing states nearest to the saddle points of the effective, adiabatic-bend potentials for different stretch excitations. Furthermore, I have shown for the first time that the molecular wavefunctions of these eigenstates are localized at the transition state. These special states play an important role in the internal dynamics at chemical relevant excitations and in the spectral patterns of the transitions states we may observe in the spectra of molecules between very highly excited states. This paper reports my analytical model for the eigenvalues in a symmetric double minimum potential based on the correspondence principle - so far the single model for this fundamental case of the quantum mechanics. |
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The turnaround of the rotational eigenenergies
New internal dynamic effect for HCN (and probably general to HAB linear molecules): effect of highly excited vibrational momentum. |
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Molecular Eigenstates ⇐⇒ Potential Energy Surface
First complete eigenstate based description of a polyatomic molecular system up to 10000 cm −1 above the potential minimum. My work on HCN and HNC (12 papers) represent the most complete and extended set of eigenstate based description of a polyatomic molecular system |
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HOTGAME Spectroscopy
Introduction of a special highly sensitive hot gas molecular experimental spectroscopy setup for the detection of the highly excited bending states of small molecules. |
- Forschungsschwerpunkte
-
For the physical and chemical description of molecules we can use three major models, which describe in very different ways what we understand as the internal structure of a molecule. My major research interests are aimed at the question how can we connect these three different views we have on molecules. To connect physics to quantum chemistry or to directly connect physics with chemistry is necessary to study molecules on an eigenstate level. We have to calculate and interpret the highly excited molecular rovibrational eigenstates and to set up spectroscopic experiments that allow to sample the potential energy surface at such high excitations. My research projects listed below are related to these basic questions of chemistry and physics. As spectroscopy is an important analytical tool, there is an impact of the presented experimental and theoretical results on the analytics of hot chemical objects in astrophysics such as stars and hot extrasolar planets, the analytics of combustion processes etc.
- Spectroscopic Characterization of Transition States
- Using frequency domain spectroscopy to characterize the transition state of a reacting molecular system.
- High resolution hot gas molecular emission FT spectroscopy in far, mid and near infrared
- Connect physics with quantum chemistry or chemistry at an eigenstate level
- Chemical analytics of the greenhouse effect and the universe
- Accurate and precise laboratory spectroscopy for spectroscopic remote sensing
- Complete experimental sampling of potential energy surfaces of small polyatomic molecules
- Spectroscopic experiments that allow for the first time to give a full eigenstate resolved characterization of a polyatomic molecule up to excitation energies typical for chemical reactions
- Surface Chemistry
- Detect directly the vibrations of surface-adsorbed atomic species
- Physikalische Computer-Algebra-Systeme
- Physik und Chemie mit Computer-Algebra-Systeme
- Automated assignment of dense high resolution gas phase spectra using ab initio eigenenergy lists
- The first true revolution of the high resolution molecular spectroscopy
- Theoretical spectroscopy
- Understanding the eigenenergies of the transition state
The most important publications with a brief description of their significance PD Dr. Georg Mellau
1. G. Ch. Mellau, A. A. Kyuberis, O. L. Polyansky, N. Zobov, and R. W. Field
Saddle point localization of molecular wavefunctions
Scientific Reports 6 , 33068 (2016)
“Transition state state” introduced: The bending states nearest to the saddle points of the effective, adiabatic-bend potentials for different stretch excitations idetified.
Shown for the first time that the molecular wavefunctions of the transition state eigenstates are localized at the transition state.
Discovered a new analytical model for the eigenvalues in a symmetric double minimum potential based on the correspondence principle - so far the single model for this fundamental case of the quantum mechanics.
2. G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HCN up to 6880 cm
-1
above the ground state
The Journal of Chemical Physics 134 , 234303 (2011)
Prediction of the vibrational angular momentum dependent dip of the vibrational en- ergies for linear molecules as the vibrational excitation approaches the transition state
Eigenenergy as global quantum number for molecular system introduced
First complete eigenstate based description of a polyatomic molecular system up to 10000 cm−1 above the potential minimum (with HNC reported in J. Chem. Phys. 133, 164303)
3 .J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field
Spectroscopic characterization of isomerization transition states
Science 350 , 1338 (2015)
Extract the chemically relevant saddle point energy from spectroscopic data. The first spectroscopic description of a polyatomic transition state. Significant concepts and finding of this paper are based on results published in paper 2 of this list.
4. G. Ch. Mellau, V. Yu. Makhnev, I. E. Gordon, N. F. Zobov, J. Tennyson and O. L. Polyansky
An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database
Journal of Quantitative Spectroscopy & Radiative Transfer 270 , 107666 (2021)
The most accurate (that have ever been published) purely quantum-theoretical calculation of the molecular spectrum for a polyatomic molecule with N > 20 electrons
5. G. Ch. Mellau
Rovibrational eigenenergy structure of the [H,C,N] molecular system
The Journal of Chemical Physics 134 , 194302 (2011)
First complete rovibrational analysis of a polyatomic molecular system
The turnaround of the rotational eigenenergies: internal dynamic effect for highly excited vibra- tional momentum.
6. G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Near infrared emission spectrum of HCN
Journal of Molecular Spectroscopy 249 , 23-42 (2008) (Journal cover)
Key HOTGAME spectroscopy paper: New highly sensitive hot gas molecular experimental spec- troscopy setup (1000 times more sensitive than any hot molecular experiment reported so far) for the detection of the highly excited bending states of small molecules. All emission papers listed in the publication list (including those published before this paper and for which I am not the first or last author) are based entirely on the HOTGAME spectroscopy developed by me and presented here.
Oral Presentations PD Dr. Georg Mellau
| 2022 |
Experimentally-accurate complete molecular line lists Invited speaker plenary lecture, 16th HITRAN Conference on high-resolution molecular database, Universite de Reims, France |
| 2019 |
The HCN Chemical Dynamics Project
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2019 |
The pattern of eigenenergies at the saddle point region
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| 2018 |
The pattern of eigenenergies at the saddle point region
|
| 2018 |
Fourier-Transform emission spectroscopy of highly excited molecular states IIIth AMOC Anharmonicity in Medium-Sized Molecules and Clusters Meeting, Budapest, Hungary |
| 2016 |
Saddle Point Localization of Molecular Wavefunctions Mini-symposium: Spectroscopy of Large Amplitude Motions, 71st Annual International Symposium on Molecular Spectroscopy, Champaign- Urbana, USA |
| 2015 |
The connection between the internal dynamics below and above the isomerization barrier for the [H,C,N] molecular system XVIIth International Workshop on Quantum Atomic and Molecular Tunneling in Solids and other Phases Beatenberg, Switzerland |
| 2015 |
Unraveling the internal dynamics of small molecules using high-resolution spectroscopy Infrared Beamline Workshop, ETH Zurich, Switzerland |
| 2015 |
Deciphering the internal dynamics of small molecules using high-resolution spectroscopy Invited lecture, Physical-chemical colloquium in the winter semester 2014/15, TU Braunschweig |
| 2014 |
The search for habitable Planets Winter School on Remote Sensing of Exoplanets, Department of Physics and Astronomy, University of Lethbridge, Canada |
| 2014 |
Emission spectra of hot small molecules Winter School on Remote Sensing of Exoplanets, Department of Physics and Astronomy, University of Lethbridge, Canada |
| 2014 |
Accurate and Precise FT Spectroscopy and the Complete Eigenenergy List of HCN EUMETRISPEC Workshop, Physikalisch-Technische Bundesanstalt, Braunschweig |
| 2014 |
Hot Gas Emission Spectroscopy: Measuring all Energy Levels of Small Polyatomic Molecules Invited lecture, Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, USA |
| 2014 |
Correlation Between The Shape And The Excitation Of The Angular Momentum For The HCN/HNC Molecules Mini-symposium: Spectroscopy in Kinetics and Dynamics, 69st Annual International Symposium on Molecular Spectroscopy, Champaign-Urbana, USA |
| 2012 |
Rovibrational eigenenergy structure of the [H,C,N] molecular system revealed by hot gas molecular emission and theoretical spectroscopy Invited speaker plenary lecture, The XVII Symposium on High Resolution Molec ular Spectroscopy, St.Petersburg, Russland. |
| 2011 |
The rotational and vibrational states of the [H,C,N] molecular system up to the isomerization states Invited lecture, Eötvös Lorand University Budapest, Hungary |
| 2010 |
Complete experimental rovibrational eigenenergies of the [H,C,N] molecular system up to 10600 cm −1 above the potential minimum Contributed plenary lecture, The 21th International Conference on High-Resolution Molecular Spectroscopy, Posen, Polen |
| 2009 |
Spectroscopic study of the CO oxidation over RuO2 Invited lecture, University of Ulm |
| 2008 |
The highly excited bending rovibrational states of HCN and HNC Invited lecture, University of Lethbride, Canada |
| 2008 |
Spectroscopic study of the CO oxidation over RuO2 Invited lecture, University of Lethbride, Canada |
| 2007 |
Molecular spectroscopy as a source for chemical information Invited lecture, Universite de Bourgogne, Dijon, France |
[65]
L. H. Coudert, S. Mikhailenko, A. Campargue and G. Ch. Mellau
Line Position and Line Intensity Modelings of H 2 18 O up to the First Triad and J = 20
Journal of Physical and Chemical Reference Data 52 , 23105 (2023)
[64]
G. Ch. Mellau, V. Yu. Makhnev, I. E. Gordon, N. F. Zobov, J. Tennyson and O. L. Polyansky
An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database
Journal of Quantitative Spectroscopy & Radiative Transfer 270 , 107666 (2021)
[63]
Ch. P. Endres, G. Ch. Mellau, M. E. Harding. Marie. Martin-Drumel, H. Lichau and S. Thorwirth
High-resolution infrared study of vinyl acetylene: The ν
13
(214 cm
−1
) and ν
18
(304 cm
−1
) fundamentals
Journal of Molecular Spectroscopy 379 , 111469 (2021)
[62]
O. N. Ulenikov, E. S. Bekhtereva, O. V. Gromova, A. G. Ziatkova, M. Quack, G. Ch. Mellau, C. Sydow and S. Bauerecker
First line strength analysis of 34 SO 2 in the ν 2 region: Isotopic relations for the dipole moment parameters
Journal of Quantitative Spectroscopy & Radiative Transfer 229 , 166-178 (2019)
[61]
E. Czinki, T. Furtenbacher, A. G. Császár, A. K. Eckhardt and G. Ch. Mellau
The 1943 K emission spectrum of H216O between 6600 and 7050 cm −1
Journal of Quantitative Spectroscopy & Radiative Transfer 206 , 46-54 (2018)
[60]
O. N. Ulenikov, E. S. Bekhtereva, O. V. Gromova, A. L. Fomchenko, M. A. Merkulova, G. Ch. Mellau, C. Sydow and S. Bauerecker
Extended high-resolution analysis of the ν 10 band of C 2 D 4
Journal of Quantitative Spectroscopy & Radiative Transfer 219 , 262 - 273 (2018)
[59]
O. N. Ulenikov, O. V. Gromova, E. S. Bekhtereva, N. I. Raspopova, G. Ch. Mellau, C. Sydow and S. Bauerecker
First high-resolution analysis of the dyad of 28 SiD 4 : Appearance of the isotopic substitution properties in the XY 4 (Td-symmetry) molecules
Journal of Quantitative Spectroscopy & Radiative Transfer 218 , 115 - 124 (2018)
[58]
O. N. Ulenikov, E. S. Bekhtereva, O. V. Gromova, M. Quack, G. Ch. Mellau, C. Sydow and S. Bauerecker
Extended analysis of the high resolution FTIR spectrum of 32 S 16 O 2 in the region of the ν 2 band: Line positions, strengths, and pressure broadening widths
Journal of Quantitative Spectroscopy & Radiative Transfer 210 , 141-155 (2018)
[57]
G. Ch. Mellau, A. A. Kyuberis, O. L. Polyansky, N. Zobov, and R. W. Field
Saddle point localization of molecular wavefunctions
Scientific Reports 6 , 33068 (2016)
[56]
J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field
Spectroscopic characterization of isomerization transition states
Science 350 , 1338 (2015)
[55]
G. Ch. Mellau, S. N. Mikhailenko, and V. G. Tyuterev
Hot water emission spectra: Rotational energy levels of the (0,0,0) and (0,1,0) states of HD17O
Journal of Molecular Spectroscopy 308-309 , 6-19 (2015)
[54]
R. Barber, J. K. Strange, C. Hill, O. L. Polyansky, G. Ch. Mellau, S. N. Yurchenko, and J. Tennyson
ExoMol line lists III: An improved hot rotation-vibration line list for HCN and HN
MNRAS
437
, 1828-1835 (2014)
[53]
T. Furtenbacher, P. Arendas, G. Ch. Mellau, and A. G. Csaszar
Simple molecules as complex systems
Scientific Reports
4
, (2014)
[52]
A. Predoi-Cross, H. Rozario, E. Johnson, D. Hemsing, and G. Ch. Mellau
Climbing up the vibrational ladder of HC 15 N: High-Temperature Near-Infrared Emission Measurements
Journal of Molecular Spectroscopy
293-294
, 27-32 (2013)
[51]
G. Ch. Mellau
Rovibrational eigenenergy structure of the [H,C,N] molecular system
The Journal of Chemical Physics
134
, 194302 (2011)
[50]
G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HCN up to 6880 cm
-1
above the ground state
The Journal of Chemical Physics 134 , 234303 (2011)
[49]
G. Ch. Mellau
The v
1
Band System of HCN
Journal of Molecular Spectroscopy
269
, 12-20 (2011)
[48]
G. Ch. Mellau
Highly excited rovibrational states of HNC
Journal of Molecular Spectroscopy
269
, 77-85 (2011)
[47]
G. Ch. Mellau
The v
1
band system of HNC
Journal of Molecular Spectroscopy 264 , 2-9 (2010)
[46]
G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HNC up to 3743 cm
-1
above the ground state
The Journal of Chemical Physics 133 , 164303 (2010)
[45]
J. P. Hofmann, B. Eifert, and G. Ch. Mellau
Near Infrared Emission Spectrum of H
13
CN
Journal of Molecular Spectroscopy
262
, 75-81 (2010)
[44]
A. Farkas, G. Ch. Mellau and H. Over
Novel Insight in the CO Oxidation on RuO
2
(110) by in-situ Reflection Absorption Infrared Spectroscopy
J. Phys. Chem. C
113
, 14341-14355 (2009)
[43]
L. Gomez, A. Perrin, and G. Ch. Mellau
New Analysis of the v
3
fundamental band of HDCO: Positions and intensities
Journal of Molecular Spectroscopy
256
, 28-34 (2009)
[42]
G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Near infrared emission spectrum of HCN
Journal of Molecular Spectroscopy 249 , 23-42 (2008) >
[41]
A. Predoi-Cross, C. Holladay, H. Heung, J. Bouanich, G. Ch. Mellau, R. Keller and D. R. Hurtmans
Nitrogen-broadened lineshapes in the oxygen A-band: Experimental results and theoretical calculations
Journal of Molecular Spectroscopy 251 , 159-175 (2008)
[40]
A. Predoi-Cross, K. Hambrook, R. Keller, Ch. Povey, I. Schofield, D. Hurtmans, H. Over and G. Ch. Mellau
Spectroscopic lineshape study of the self-perturbed oxygen A-band
Journal of Molecular Spectroscopy 248 , 85-110 (2008)
[39]
J. Assmann, V. Narkhede, N. A. Breuer, M. Muhler, A. P. Seitsonen, M. Knapp, D. Crihan, A. Farkas, G. Ch. Mellau and H. Over
Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond
Journal of Physics: Condensed Matter 20 , 184017 (2008) >
[38]
H. Over, Y. B. He, A. Farkas, G. Ch. Mellau, C. Korte, M. Knapp, M. Chandhok, M. Fang
Long-term stability of Ru-based protection layers in extreme ultraviolet lithography: A surface science approach
The Journal of Vacuum Science and Technology B 25 , 1123-1138 (2007)
[37]
Y. B. He, A. Goriachko, C. Korte, A. Farkas, G. Mellau, P. Dudin, L. Gregoratti, A. Barinov, M. Kiskinova, A. Stierle, N. Kasper, S. Bajt and H. Over
Oxidation and Reduction of Ultrathin Nanocrystalline Ru Films on Silicon: Model System for Ru-Capped Extreme Ultraviolet Lithography Optics
Journal of Physical Chemistry C 111 , 10988-10992 (2007) >
[36]
S. N. Mikhailenko, G. Ch. Mellau, E. N. Starikova, S. A. Tashkun and Vl. G. Tyuterev
Analysis of the first triad of interacting states (020), (100), and (001) of D 2 16 O from hot emission spectra
Journal of Molecular Spectroscopy 233 , 32-59 (2005) >
[35]
S. Thorwirth, H. S. P. Muller, H. Lichau, G. Winnewisser and G. Ch. Mellau
The submillimeter wave spectrum of the C 4 H 4 isomer vinylacetylene
Journal of Molecular Structure 695-696 , 263-267 (2004) >
[34]
A. Perrin and J. Orphal and J. M. Flaud and S. Klee and G. Ch. Mellau and H. Mader and D. Walbrodt and M. Winnewisser
New analysis of the v 5 and 2v 9 bands of HNO 3 by infrared and millimeter wave techniques: line positions and intensities
Journal of Molecular Spectroscopy 228 , 375-391 (2004) >
[33]
G. Ch. Mellau, S.N. Mikhailenko, E.N. Starikova, S.A. Tashkun, H. Over and V.G. Tyuterev
Rotational levels of the (000) and (010) states of D 2 16 O from hot emission spectra in the 320-860 cm -1 region.
Journal of Molecular Spectroscopy 224 , 32-60 (2004) >
[32]
S. N. Mikhailenko, VI. G. Tyuterev and G. Ch. Mellau
(000) and (010) States of H 2 18 O: Analysis of Rotational Transitions in Hot Emission Spectrum in the 400 - 850 cm -1 Region
Journal of Molecular Spectroscopy 217 , 195-211 (2003) >
[31]
L. R. Brown, D. C. Benner, J. P. Champion, V. M. Devi, L. Fejard, R. R. Gamache, T. Gabard, J. C. Hilico, B. Lavorel, M. Loete, G. Ch. Mellau, A. Nikitin, A. S. Pine, A. Predoi-Cross, C. P. Rinsland, O. Robert, R. L. Sams, M. A. H. Smith, S. A. Tashkun and VI. G. Tyuterev
Methane line parameters in HITRAN
Journal of Quantitative Spectroscopy & Radiative Transfer 217 , 219-238 (2003) >
[30]
W. Quapp, V. Melnikov and G. Ch. Mellau
The Bending Vibrational Ladder of H 13 C 15 N by Hot Gas Emission Spectroscopy
Journal of Molecular Spectroscopy 211 , 189-197 (2002) >
[29]
S. N. Mikhailenko, VL. G. Tyuterev, V. I. Starikov, K. K. Albert, B. P. Winnewisser, M. Winnewisser, G. Ch. Mellau, C. Camy-Peyret, R. Lanquetin, J.-M. Flaud and J. W. Brault
Water Spectra in the 4200-62500 cm -1 Region: Extended analysis of ν 1 +ν 2 , ν 2 +ν 3 and 3ν 2 bands and confirmation of highly excited states from flame spectra and from athmosperic long-path observations
Journal of Molecular Spectroscopy 213 , 91-121 (2002) >
[28]
A. Maki and G. Ch. Mellau
High-Temperature Infrared Emission Measurementson HNC
Journal of Molecular Spectroscopy 206 , 47-52 (2001) >
[27]
A. Nikitin, J. P. Champion, VI. G. Tyuterev, L. R. Brown, G. Ch. Mellau and M. Lock
The infrared spectrum of CH 3 D between 900 and 3200 cm -1 extended assignment and modeling
Journal of Molecular Structure 517 , 1-24 (2000) >
[26]
I. Mukhopadyay, G. Ch. Mellau and S. Klee
Far-infrared spectroscopy of CH 3 OD in highly excited torsional states and the atlas of the Fourier transform spectra in the range 200-350 cm -1
Spectrochimica Acta Part A 56 , 2211 - 2230 (2000) >
[25]
A. Maki, G. Ch. Mellau, S. Klee, M. Winnewisser and W. Quapp
High Temperature Measurements in the Region of the Bending Fundamental of H 12 C 14 N, H 12 C 15 N and H 13 C 14 N
Journal of Molecular Spectroscopy 202 , 67-82 (2000) >
[24]
W. Quapp, M. Hirsch, G. Ch. Mellau, S. Klee, M. Winnewisser and A. Maki
Climbing the Bending Vibrational Ladder in D 13 C 15 N by Hot Gas Emission Spectroscopy
Journal of Molecular Spectroscopy 195 , 284 - 298 (1999) >
[23]
W. Quapp, A. Maki, S. Klee and G. Ch. Mellau
Infrared Spectrum of 15 N 13 C 13 C 15 N near 2100 cm -1
Journal of Molecular Spectroscopy 187 , 126-130 (1998) >
[22]
A. Predoi-Cross, G. Ch. Mellau, R. M. Lees and B. P. Winnewisser
Fourier Transform Infrared Spectroscopy of the First CO-Stretch Overtone Band of 13 CH 3 OH
Journal of Molecular Spectroscopy 189 , 144-152 (1998) >
[21]
A. Perrin, J.-M. Flaud, A. Predoi-Cross, M. Winnewisser, B. P. Winnewisser, G. Ch. Mellau and M. Loch
New High-Resolution Analysis of the ν 3 , ν 4 and ν 6 Bands of D 2 CO Measured by Fourier Transform Spectroscopy
Journal of Molecular Spectroscopy 187 , 61-69 (1998) >
[20]
J. Orphal, M. Morillon-Chapey, S. Klee, G. Ch. Mellau and M. Winnewisser
The Far-Infrared Spectrum of CINO 2 Studied by High-Resolution Fourier-Transform Spectroscopy
Journal of Molecular Spectroscopy 190 , 101-106 (1998) >
[19]
I. Mukhopadyay, G. R. Sudhakaran and G. Ch. Mellau
Laser Stark and Fourier transform spectroscopy and assignment of optically pumped far-infrared laser lines of methanol-D 4
Spectrochimica Acta Part A 54 , 1307-1317 (1998) >
[18]
N. C. Craig and R. A. Appleman and H. E. Barnes and E. Morales and J. A. Smith and S. Klee and M. Lock and G. Ch. Mellau
A Complete Structure of trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy
Journal of Physical Chemistry A 102 , 6745-6752 (1998) >
[17]
S. N. Mikhailenko, Vl. G. Tyuterev, K. A. Keppler, B. P. Winnewisser, M. Winnewisser, G. Ch. Mellau, S. Klee and K. Narahari Rao
The 2ν 2 Band of Water: Analysis of News FTS Measurements and High-K a Transition and Energy Levels
Journal of Molecular Spectroscopy 184 , 330-349 (1997) >
[16]
G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Absolute FT–IR line positions with a relative error of 10 -10
Microchimica Acta(Suppl.) 14 , 575-577 (1997)
[15]
A. Maki, W. Quapp, S. Klee, G. Ch. Mellau and S. Albert
Intensity Measurements of Δl > 1 Transitions of Several Isotopomers of HCN
Journal of Molecular Spectroscopy 185 , 356-369 (1997) >
[14]
N. C. Craig, A. Chen, K. H. Suh, S. Klee and G. Ch. Mellau
Contribution to the Study of the Gauche Effect. The Complete Structure of the Anti Rotamer of 1, 2 – Difluoroethane
Journal of the American Chemical Society 119 , 4789-4790 (1997) >
[13]
N. C. Craig and A. Chen and K. H. Suh and S. Klee and G. Ch. Mellau and B. P. Winnewisser and M. Winnewisser
Complete Structure of the Anti Rotamer of 1,2-Difluoroethane from High-Resolution Infrared Spectroscopy
Journal of Physical Chemistry A 101 , 9302-9308 (1997) >
[12]
F. Winther, S. Klee, G. Ch. Mellau, S. Naim, L. Mbosei, and A. Fayt
The ν 1 Band System of H-CC-CN (Cyanoacetylene)
Journal of Molecular Spectroscopy 175 , 354-362 (1996) >
[11]
R. Schermaul, J. W. G. Seibert, G. Ch. Mellau and M. Winnewisser
Variable-temperature 3 m-absorbtion cell developed for spectroscopic measurements of gases
Applied Optics 35 , 2884-2890 (1996) >
[10]
J. Oomens, J. Reuss, G. Ch. Mellau, S. Klee, I. Gulaczyk and A. Fayt
The ethylene hot band spectrum near 3000 cm -1
Journal of Molecular Spectroscopy 180 , 236-248 (1996) >
[9]
A. Maki, W. Quapp, S. Klee, G. Ch. Mellau and S. Albert
Infrared Transitions of H 12 C 14 N and H 12 C 15 N between 500 and 10000 cm -1
Journal of Molecular Spectroscopy 180 , 323-336 (1996) >
[8]
G. Klatt, G. Graner, S. Klee, G. Ch. Mellau, Z. Kiesel, L. Pszczolkowski, J. L. Alonso and J. C. Lopez
Analysis of the of the High-Resolution FT-IR and Millimeterwave Spectra of the ν 5 = 1 State of CHF 2 Cl
Journal of Molecular Spectroscopy 178 , 108-112 (1996) >
[7]
K. A. Keppler, G. Ch. Mellau, S. Klee, B. P. Winnewisser, M. Winnewisser, J. Pliva and K. N. Rao
Precision Measurements of Acetylene Spectra at 1.4 - 1.7 µm Recorded with 352.5 m Pathlength.
Journal of Molecular Spectroscopy 175 , 411-420 (1996) >
[6]
N. C. Craig, S. Klee, G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
A Partial Structure of Anti Rotamer of 1, 2 - Difluoroethane from the Analysis of a Band in the High Resolution Infrared Spectrum
Journal of Physical Chemistry 100, 15049-15055 (1996) >
[ 5]
W. E. Sinclair, H. Yu, D. Phillips, R. D. Gordon, J. M. Hollas, S. Klee, and G. Ch. Mellau
C(1) - C (α) Torsion Potential Function and Vibrational Assignments of trans -β- Methylstryrene form S 1 - S 0 Supersonic Jet Fluorescence Spectra
Journal of Physical Chemistry 99 , 4386-4396 (1995) >
[4]
I. Merke, G. Graner, S. Klee, G. Ch. Mellau, and O. Polanz
High Resolution FT-IR Spectra of CHF 2 Cl in the Region between 335 and 450 cm -1
Journal of Molecular Spectroscopy 173 , 463-476 (1995) >
[3]
G. Ch. Mellau and B. P. Winnewisser
A Method to Remove Fringing from FT-IR Spectra
Astronomical Society of the Pacific Conference Series 81 , 138-139 (1995) >
[2]
A. Maki, W. Quapp, S. Klee, G. Ch. Mellau, and S. Albert
The CN Mode of HCN: A Comparative Study of the Variation of the Transition Dipole and Hermann - Wallis Constants for Seven Isotopomers and the Influence of Vibration - Rotation Interaction
Journal of Molecular Spectroscopy 174 , 365-378 (1995) >
[1]
W. Quapp, S. Klee, G. Ch. Mellau, S. Albert, and A. Maki
Fourier Transform Spectra of Overtone Bands of HCN from 4800 - 9600 cm -1 : Some New Transitions of Bending Combination Modes
Journal of Molecular Spectroscopy 167 , 375-382 (1994) >
06/2019 The 26nd Colloquium on High-Resolution Molecular Spectroscopy Dijon, France
95. G.CH. Mellau, V.YU. Makhnev, N.F. Zobov, and O.L. Polyansky The 19l0 rovibrational states of HCN
94. V.YU. Makhnev, N.F. Zobov, O.L.Polyansky, and G.Ch. Mellau
The interplay of experiments and theory to improve the accuracy of variational calculations
93. R.I. Ovsyannikov, A.A. Kyuberis, N.F. Zobov, O.L. Polyansky, and
G.Ch. Mellau
H2O Labeling Revisited: Partial Labeling in the E ≤ 30000 cm −1 J ≤ 20 Range and Labeling Correction in the E ≤ 20000 cm −1 J ≤ 20 and E ≤ 26000 cm -1 J ≤ 13 Ranges
06/2019 XIXth International Workshop on Quantum Atomic and Molecular Tunneling Systems Borovets, Bulgarien
92. G.Ch. Mellau
The pattern of eigenenergies at the saddle point region
09/2018 The 25th International Conference on High-Resolution Molecular Spectroscopy Bilbao, Spain
91. V. Ilyushyn, E. Alekseev, O. Dorovskaya, L. Margules, R. Motiyenko, M. Goubet, O. Pirali, S. Bauerecker, C. Maul, C. Sydow, G.Ch. Mellau, I. Kleiner, and J.T. Hougen
Isolated small-amplitude fundamental embedded in a pure torsional bath: assignment and fit of the FIR and microwave spectra of the ν10 vibrational state of acetaldehyde
90. A.G. Ziatkova, O.V. Gromova, E.S. Bekhtereva, S. Bauerecker, C. Sydow, G.Ch. Mellau, M. Quack, and O.N. Ulenikov
Fourier transform spectrum of 34SO 2 in the region of the ν2 bending fundamental band
05/2018 IXth International Workshop Quantum Phase Transitions in Nuclei and Many-body Systems,Padova, Italy
89. G.Ch. Mellau
Invited lecture
The pattern of eigenenergies at the saddle point region
05/2018 Bunsentagung 2018, 117th General Assembly of the German Bunsen Society for Physical Chemistry Hannover
88. G.Ch. Mellau, J.P. Hofmann, and S. Mikhailenko
Accurate partition functions from emission spectroscopy
04/2018 IIIth AMOC Anharmonicity in Medium-Sized Molecules and Clusters Meeting, Budapest, Hungary
87. G.Ch. Mellau
Fourier-Transform emission spectroscopy of highly excited molecular states
05/2016 Mini-symposium: Spectroscopy of Large Amplitude Motions , 71st Annual International Symposium on Molecular Spectroscopy Champaign-Urbana, USA
86. G.Ch. Mellau, A.A. Kyuberis, O.L. Polyansky, N. Zobov, and R.W. Field
Selected lecture
Saddle Point Localization of Molecular Wavefunctions
08/2015 The 24nd Colloquium on High-Resolution Molecular Spectroscopy Dijon, France
85. S.N. Mikhailenko, O.V. Naumenko, G.Ch. Mellau
FT Emission Spectra of The Deuterated and 17O Enriched Water between 320 and 530 cm −1
84. G.Ch. Mellau, A.A. Kyuberis, O.L. Polyansky, N. Zobov, and R.W. Field
The connection between the internal dynamics below and above the isomerization barrier for the [H,C,N] molecular system
06/2015 XVIIth International Workshop on Quantum Atomic and Molecular Tunneling in Solids and other Phases, Beatenberg, Switzerland
83. G.Ch. Mellau, A.A. Kyuberis, O.L. Polyansky, N. Zobov, and R.W. Field
The connection between the internal dynamics below and above the isomerization barrier for the [H,C,N] molecular system
04/2015 Infrared Beamline Workshop ETH Zurich, Switzerland
82. G.Ch. Mellau
Unraveling the internal dynamics of small molecules using high-resolution spectroscopy
03/2015 DPG Spring Meetin Heidelberg, Germany
81. G.Ch. Mellau, R.W. Field, O.L. Polyansky, and A.A. Kyuberis
Transition state spectroscopy of the [H,C,N] molecular system
09/2014 The 23th International Conference on High-Resolution Molecular Spectroscopy Bologna, Italy
80. G.Ch. Mellau, and R.W. Field
Transition State Spectroscopy Of The [H,C,N] Molecular System
05/2014 Mini-symposium: Spectroscopy in Kinetics and Dynamics, 71st Annual International Symposium on Molecular Spectroscopy Champaign-Urbana, USA
79. G.Ch. Mellau and R.W. Field
Correlation Between The Shape And The Excitation Of The Angular Momentum For The HCN/HNC Molecules
04/2014 EUMETRISPEC Workshop
Physikalisch-Technische Bundesanstalt, Braunschweig
78. G.Ch. Mellau
Accurate and Precise FT Spectroscopy and the Complete Eigenenergy List of HCN
05/2012 Leopoldina-Symposium “Spectroscopy and Molecular Dynamics at the Limit” Zurich, Switzerland
77. G.Ch. Mellau
Rovibrational Eigenenergy Structure of the [H,C,N] Molecular System
05/2012 The 23nd Colloquium on High-Resolution Molecular Spectroscopy Budapest, Hungary
76. G.Ch. Mellau
Rovibrational Eigenenergy Structure of the [H,C,N] Molecular System
06/2012 XVII Symposium on High Resolution Molecular Spectroscopy Zelenogorsk, St. Petersburg, Russia
75. G.Ch. Mellau
Invited plenary lecture
Rovibrational eigenenergy structure of the [H, C, N] molecular system revealed by hot gas molecular emission and theoretical spectroscopy
74. S.N. Mikhailenko, G.Ch Mellau and Vl.G. Tyuterev
Rotational energy levels of the (000) and (010) states of HD 17 O from emission spectra
05/2012 Solvay Workshop: Femto-, Astro-,Spectro-Ethyne Brussels, Belgium
73. G.Ch. Mellau
Rovibrational Eigenenergy Structure of the [H,C,N] Molecular System
09/2011 The 22nd Colloquium on High-Resolution Molecular Spectroscopy Dijon, France
72. G.Ch. Mellau
Rovibrational eigenenergy structure of the [H,C,N] molecular system.
71. J. Schostag and G.Ch. Mellau
Intensity analysis of transitions between highly excited rovibrational states of HCN and HNC.
09/2010 The 21th International Conference on High-Resolution Molecular Spectroscopy Poznan, Poland
70. G.Ch. Mellau
Selected lecture
Complete experimental rovibrational eigenenergies of the [H,C,N] molecular system up to 10600 cm
−1
above the potential minimum.
69. J. Schostag, I. Sohrabnedjad-Eskan and G.Ch. Mellau
Effective Hermann-Wallis factors of the ν1 hot bands of HNC
68. K.S. Exner and G.Ch. Mellau
Visualization of the asymmetric infinite square double well energy eigenstates
67. Y.G. Borkov, S.A. Tashkun, V.I. Perevalov, J.P. Hofmann and G.Ch. Mellau
High temperature emission spectrum of CO 2 in the 2700-3786 cm −1 range
03/2010 DPG Spring Meetin Regensburg, Germany
66. A. Farkas, G.Ch. Mellau, and H. Over
Oxidation of CO over RuO 2 (110): a Reflection-Absorption IR Spectroscopy study
09/2009 The 21st Colloquium on High-Resolution Molecular Spectroscopy Stabia, Italien
65. G.Ch. Mellau
Rovibrational states of HNC
64. E. Johnson, D. Hemsing, A. Predoi-Cross and G.Ch. Mellau
Near infrared emission spectrum of HC15N
63. J.P. Hofmann, B. Eifert and G.Ch. Mellau
Near infrared emission spectrum of HC13N
62. A. Farkas, G.Ch. Mellau and H. Over
The CO oxidation on RuO 2 (110) by in-situ reflection absorption infrared spectroscopy
06/2009 International Symposium on Molecular Spectroscopy Columbus, USA
61. L. Gomez, A. Perrin, and G.Ch. Mellau
New Analysis of the ν3 Band of HDCO (Monodeuterated Formaldehyde) in the 5.8 μm Region
09/2008 Symposium Intramolecular Dynamics, Symmetry and Spectroscopy ETH Zurich, Switzerland
60. G.Ch. Mellau
Highly excited bending rovibrational states of HNC.
06/2008 International Symposium on Molecular Spectroscopy Columbus, USA
59. G.Ch. Mellau
Highly excited bending vibrational states of HNC and HCN
58. S. Mikhailenko, G.Ch. Mellau, and Vl.G. Tyuterev
Emission Spectra of H217O and H18O from 320 to 2500 cm −1
05/2008 Bunsentagung 2008 Saarbru ̈cken, Germany
57. G.Ch. Mellau
Sampling the HCN↔HNC potential surface using FT-IR emission spectroscopy.
09/2007 Twentieth Colloquium on High-Resolution Molecular Spectroscopy, Dijon, France
56. S. Mikhailenko, G.Ch. Mellau, I.V. Kishkina, and Vl.G. Tyuterev
Emission water spectrum enriched by 17 O and 18 O in the 1654-2500 cm −1 spectral region.
55. A. Predoi-Cross, K. Hambrook, C. Povey, I. Schofield, G. Ch. Mellau, R. Keller, H. Over, and D. Hurtmans
Lineshape study of the oxygen A-band.
54. A. Perrin, J. Orphal, J.-M. Flaud, S. Miljanic, S.Klee, G. Ch. Mellau, and A. Goldman
New analysis of the ν3 and ν4 bands of HNO3 by high resolution Fourier-Transform infrared spectra in the 7.6 μm region: line positions and line intensities
53. J. P. Hofmann, G. Ch. Mellau, and H. Over
High resolution infrared-chemiluminescence spectroscopy for heterogeneous reaction dynamics
06/2007 International Symposium on Molecular Spectroscopy Columbus, USA
52. A. Perrin, J. Orphal, J.-M. Flaud, S. Miljanic, S. Klee, G.Ch. Mellau, and A. Goldman
New Analysis of the ν3 and ν4 bands of HNO3 by High Resolution Fourier-Transform Infrared Spectra in the 7.6 μm Region: Line Positions and Line Intensities
05/2006 Bunsentagung 2006 Erlangen, Germany
51. V. Narkhede, J. Aßmann, S. Litvinov, A. Farkas, D. Crihan, M. Knapp, G.Ch. Mellau, H. Over, and M. Muhler
Steady-state and transient kinetics of CO oxidation over RuO
2
combined
with in situ IR spectroscopy (SPP1091)
09/2006 The 19th International Conference on High-Resolution Molecular Spectroscopy Prague, Czech Republic
50. A. Farkas, H. Over, and G.Ch. Mellau
Study of the CO oxidation on the RuO 2 (110) surface by RAIRS spectroscopy
49. A. Predoi-Cross, K. Hambrook, C. Povey, H. Heung, I. Schofield R. Keller, D. Hurtmans, H. Over, and G. Mellau
Spectroscopic analysis of the oxygen A-band
09/2004 The 18th International Conference on High-Resolution Molecular Spectroscopy Prague, Czech Republic
48.G.Ch. Mellau
SyMath Molecule: Prediction and Analysis of molecular states and transitions.
47. G.Ch. Mellau
Bandsearch: Mathematical mapping of theory to measured data.
46. G.Ch. Mellau
SyMath Calibration: A frequency and intensity calibration program.
45. G.Ch. Mellau
SpectrumFit: Analytical spectrum analysis software.
44. G.Ch. Mellau, S.N. Mikhailenko, E.N. Starikova, and Vl.G. Tyuterev
Experimental energy levels of the (020),(100) and (001) interacting states of D16O molecule from emission spectra in the 320-860 and 1750-3200 cm −1 spectral ranges.
43. D. Hemsing, A. Predoi-Cross,and G.Ch. Mellau
High temperature near-infrared emission measurements of HC15N.
42. A. Farkas, G.Ch. Mellau, H. Over and H. Ruppender
High resolution FTIR for surface chemistry: Bridging the pressure gap.
41. J.P. Hofmann, G.Ch. Mellau, and H. Over
NIR emission spectra of H13CN.
09/2003 Eighteenth Colloquium on High-Resolution Molecular Spectroscopy Dijon, France
40. G.Ch. Mellau, E.N. Starikova, S.N. Mikhailenko, S.A. Tashkun, Vl.G. Tyuterev
Analysis of D 2 16 O and HD 18 O emission spectrum in the 320-860 cm −1 spectral range.
39. A. Perrin, J. Orphal, J.-M. Flaud, S.Klee, G.Ch. Mellau, H. Ma ̈der, D. Walbrodt and M. Winnewisser
New analysis of the ν5 and 2ν9 bands of HNO 3 : line positions and line intensities
38. G.Ch. Mellau.
Rovibronic states of HCN.
06/2003 International Symposium on Molecular Spectroscopy Columbus, USA
37. A. Perrin, J. Orphal, J.-M. Flaud, S. Klee, G.Ch. Mellau,H. Mäder, D. Walbrodt and M. Winnewisser
New Analysis of the ν5 and 2ν9 Bands of HNO3 by High Resolution Fourier-Transform Infrared Spectra in the 11 μm Region and by cm-Techniques: Line Positions and Line Intensities
03/2003 DPG Spring Meetin Hannover, Germany
36. G.Ch. Mellau
Rovibronische Zustände von HCN
09/2001 Seventeenth Colloquium on High-Resolution Molecular Spectroscopy Nijmegen, Netherlands
35. W. Quapp, V. Melnikov, and G.Ch. Mellau
The bending vibration ladder of H13C15N by hot gas emission spectroscopy
34. G.Ch. Mellau and M. Winnewisser
High sensitivity hot gas emission spectroscopy of HCN, H 13 CN and HC 15 N at 6300 cm −1 .
09/2000 The 16th International Conference on High-Resolution Molecular Spectroscopy Prague, Czech Republic
33. A.G. Maki, G.Ch. Mellau, S. Klee, M. Winnewisser and W.Quapp
High temperature measurements in the region of the bending fundamental of H 12 C 14 N, H12C15N, and H13C14N.
06/2000 International Symposium on Molecular Spectroscopy Columbus, USA
32. A. Maki and G.Ch. Mellau
New Infrared Emission Measurements on HNC
31. I. Mukhopadhyay, X. Hao, G.Ch. Mellau, S. Klee, Y. Duan, and A.B. McCoy
High Resolution Fourier Transform Far-Infrared Spectroscopy of CH 3 OD: Global Fit of Torsion-Rotational Transitions in the First Three Torsional States
09/1999 Sixteenth Colloquium on High-Resolution Molecular Spectroscopy Dijon, France
30. S.N. Mikhailenko, Vl.G. Tyuterev, and G.Ch. Mellau
Rotational transitions in hot emission HDO spectrum in the 400-850 cm −1 region and high-J,Ka energy levels of the (000) and (010) states
09/1998 The 15th International Conference on High-Resolution Molecular Spectroscopy Prague, Czech Republic
29.S.N. Mikhailenko, Vl.G. Tyuterev, V.I Starikov, K.A. Albert, M. Winnewisser, B.P. Winnewisser, G.Ch. Mellau, C. Camy-Peyret, R. Lanquetin, and J.-M. Flaud
Second triad of H 2 O: New analysis of vibration-rotation spectra in the region of ν1+ν2, ν2+ν3, and 3ν2 bands and confirmation of highly excited states from flame spectra
28.A. Nikitin, J.P. Champion, Vl.G. Tyuterev, L.R. Brown, S.Klee, G.Ch. Mellau, and M. Lock
Recent results on the analysis of the high resolution infrared spectrum of CH3D in the region 900-3200 cm −1
27.G.Ch. Mellau, M. Winnewisser, and B.P. Winnewisser
High resolution Fourier Transform infrared emission spectrsoscopy of HCN.
09/1997 Fifteenth Colloquium on High-Resolution Molecular Spectroscopy Glasgow, Scotland
26. A. Perrin, J.-M. Flaud, A. Predoi-Cross, M. Winnewisser, B.P. Winnewisser, G.Ch. Mellau, and M. Lock
New high resolution analysis of the ν3, ν4 and ν6 bands of D 2 CO measured by Fourier-Transform spectrsocopy
25. G.Ch. Mellau, M. Winnewisser, and A. Maki
Emission spectrum of HCN at 1400 K in the region of bending fundamental.
24. G.Ch. Mellau, M. Winnewisser, S. Klee, W. Quapp, M. Hirsch, and A. Maki
An emission measurement of bending mode hot bands of D 13 C 15 N.
23. G.Ch. Mellau, and M. Winnewisser
High S/N FT-IR emission setup for the range 300-11000 cm −1 .
22. A. Nikitin, J.P. Champion, Vl.G. Tyuterev, L.R. Brown, S. Klee,
G.Ch. Mellau, and M. Lock
New assignments of hot band transitions of CH3D in the region 900-1700 cm −1 and recent results on the analysis of the IR absorption spectrum in the region 1900-3200 cm −1
06/1997 International Symposium on Molecular Spectroscopy Columbus, USA
21. A.Perrin, J.M. Flaud, A. Predoi-Cross, B. Winnewisser, G.Ch. Mellau, and S. Klee
New high resolution analysis of D 2 CO in the 8-12 μm region by Fourier transform spectroscopy
20. J. Orphal, M. Morillon-Chapey, G.Ch. Mellau, S. Klee, and M. Winnewisser
The far-infrared spectrum of ClNO 2 (nitryl chloride)
19. R.A. Appleman, N.C. Craig, E.L. Morales, J.A. Smith, G.Ch. Mellau, and S. Klee
Complete structure of trans-1,2-dichlorethylene from high-resolution infrared spectra
09/1996 The 14th International Conference on High-Resolution Molecular Spectroscopy Prague, Czech Republic
18. J. Orphal, M. Morillon-Chapey, S. Klee, G.Ch. Mellau, and M. Winnewisser
High-resolution Fourier-Transform spectra of the ν3 (370 cm −1 ) and ν5 (408 cm −1 ) fundamental bands of nitryl chloride, ClNO 2
17. W. Quapp, A. Maki, S. Klee, and G.Ch. Mellau
New infrared measurements on different Isotopomers of Cyanogen above 2000 cm −1
16. W. Quapp, A. Maki, S. Klee, G.Ch. Mellau and S. Albert
New infrared measurements on HCN: Forbidden l=2-0, f-e Q-branch transitions, sum and difference band intensities, and other measuremements on different isotopomers )
15. S.N. Mikhailenko, Vl.G. Tyuterev, K. Keppler, B.P. Winnewisser, M. Winnewisser, and G.Ch. Mellau
Newly identified weak transitions of the 2ν2 band of water
14. A. Fayt, I. Gulaczyk, J. Oomens, J. Reuss, B. Sartakav, G.Ch. Mellau, and S. Klee
Cold and hot bands of ethylene in the 3000 cm −1 region
06/1996 International Symposium on Molecular Spectroscopy Columbus, USA
13. N.C. Craig, A. Chen, K.H Suh, G.Ch. Mellau, and S. Klee
A complete structure of the anti rotamer of 1,2-difluoroethane from high resolution infrared spectroscopy
12. N.C. Craig, E.L. Morales, G.Ch. Mellau, and S. Klee
Analysis of a c-type band of trans-1,2-dichloroethylene- 35 Cl 2 in natural abundance in the high resolution infrared spectrum
11. K.A. Keppler, K.N. Rao, Vl.G. Tyuterev, S.N. Mikhailenko, G.Ch. Mellau, S. Klee, B.P. Winnewisser, and M. Winnewisser
Self-Broadening Coefficients from FTIR measurements of H 2 O
06/1995 International Symposium on Molecular Spectroscopy Columbus, USA
10. A. Predoi, R.M. Lees, G.Ch. Mellau, and J.W.C. Johns
Torsion-vibration interaction in the CH 3 -rocking and OH-bending fundamentals and the CO-stretch overtone band of 13 CH 3 OH
9. A.G. Maki, W. Quapp, S. Klee, G.Ch. Mellau, and S. Albert
New Infrared Intensity Measurements for the Isotopomers of HCN: Hot Band Transitions Accompanying the Very Xeak C-N Stretching Fundamental and ∆l = 2, f -e transitions
8. I. Merke, G. Graner, Z. Kisiel, L. Pszczolkowski, G. Cazzoli, G. Cotti, S. Klee, G.Ch. Mellau, and O. Polanz
The Two Lowest Excited States of CHF 2 Cl. Joint Infrared and Millimeterwave Study
7. N.C. Craig, S. Klee, G.Ch. Mellau, B.P. Winnewisser, and M. Winnewisser
Analysis of the B-type Band of the Anti Rotamer of 1,2-Difluoroethane at 284.260 cm −1
09/1994 The 15th International Conference on High-Resolution Molecular Spectroscopy Poznan, Polen
6. I. Merke, G. Graner, S. Klee, G. Ch. Mellau, and O. Polanz
High-Resolution FT-IR spectra of CHF2Cl in the region between 335 and 450 cm −1
5. R. Schermaul, J.W.G. Seibert, G.Ch. Mellau, and M. Winnewisser
Variable-temperature 3-m absorption cell for intensity measurements
4. W. Quapp, A. Maki, S. Klee, G.Ch. Mellau, and S. Albert
Fourier Transform spectra of overtone bands of HCN from 4800 to 9600 cm −1 : Some new transitions of bending combination modes
09/1994 Workshop on Laboratory and Astronomical High Resolution Spectra Brussels, Belgium
3. G.Ch. Mellau and B.P. Winnewisser
A Method to remove fringing from FT-IR spectra
06/1994 International Symposium on Molecular Spectroscopy Columbus, USA
2. K.A. Keppler, K.N. Rao, J. Pliva, S. Klee, G.Ch. Mellau, B.P. Winnewisser and M. Winnewisser
Precision Measurements of Acetyene Spectra at 1.4-1.7 μm recorded with
16-352m Pathlength
06/1993 International Symposium on Molecular Spectroscopy Columbus, USA
1. A.G. Maki, S. Klee, G.Ch. Mellau, and W. Quapp
Relative Intensity Measurements and the Herman-Wallis Effect for HCN in the 2100 cm −1 Region
[1]
G. Ch. Mellau, A. A. Kyuberis, O. L. Polyansky, N. Zobov, and R. W. Field
Saddle point localization of molecular wavefunctions
Scientific Reports 6 , 33068 (2016)
[2]
J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field
Spectroscopic characterization of isomerization transition states
Science 350 , 1338 (2015)
[3]
G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HNC up to 3743 cm -1 above the ground state
The Journal of Chemical Physics 133 , 164303 (2010)
Reviewer’s appreciation: “This is an important paper, which exploits an important but hith-
erto neglected experimental scheme [...]”
[4]
G. Ch. Mellau
Rovibrational eigenenergy structure of the [H,C,N] molecular system
The Journal of Chemical Physics 134 , 194302 (2011)
Reviewer’s appreciation: “This is an interesting paper and I am very happy to recommend its
acceptance.”
[5]
G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HCN up to 6880 cm
-1
above the ground state
The Journal of Chemical Physics 134 , 234303 (2011)
Reviewer’s appreciation: “This paper is something of magnum opus on the spectroscopy of
HCN, [...]”
[6]
G. Ch. Mellau
The v
1
band system of HNC
Journal of Molecular Spectroscopy
264
, 2-9 (2010)
[7]
G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Near infrared emission spectrum of HCN
Journal of Molecular Spectroscopy
249
, 23-42 (2008)
>
[8]
A. Farkas, G. Ch. Mellau and H. Over
Novel Insight in the CO Oxidation on RuO
2
(110) by in-situ Reflection Absorption Infrared Spectroscopy
J. Phys. Chem. C 113 , 14341-14355 (2009)
[9]
G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Near infrared emission spectrum of HCN
Journal of Molecular Spectroscopy 249 , 23-42 (2008) >
Editor’s appreciation: "Journal cover"
[10]
A. Maki and G. Ch. Mellau
High-Temperature Infrared Emission Measurementson HNC
Journal of Molecular Spectroscopy 206 , 47-52 (2001) >
[11]
G. Ch. Mellau, S.N. Mikhailenko, E.N. Starikova, S.A. Tashkun, H. Over and V.G. Tyuterev
Rotational levels of the (000) and (010) states of D 2 16 O from hot emission spectra in the 320-860 cm -1 region.
Journal of Molecular Spectroscopy 224 , 32-60 (2004) >
[12]
A. Maki, G. Ch. Mellau, S. Klee, M. Winnewisser and W. Quapp
High Temperature Measurements in the Region of the Bending Fundamental of H 12 C 14 N, H 12 C 15 N and H 13 C 14 N
Journal of Molecular Spectroscopy 202 , 67-82 (2000) >
Dieser Ordner hat zur Zeit keinen Inhalt.
Welcome to my page at the Justus-Liebig-University Giessen, where I am currently doing research and teaching in the fields of data science, molecular physics and spectroscopy.
During the last years I have also invested a lot of energy in the development of new teaching concepts in data science, quantum mechanics, mathematics and molecular physics.The results of this work can be found under the heading "
Teaching
", where you will also find extracts from my books, which I make available to students for self-study and post-lecture work.
As a scientist I am often asked privately "what do you study" and especially "what have you invented".The answers to these questions can be found under the heading " Research Results " in a format suitable for both researchers in my field and those with only general scientific knowledge.
You can find a description of my research under the heading " Research focus ". Over the last three decades, I have worked on many projects and my research interests have also changed over time. You will find here the description of the projects I am currently working on but also the description of some older, completed projects. Currently I am mainly working on DataScience projects, teaching projects and some projects combining molecular physics theory with quantum chemistry calculations.
The "Publications" pages list my scientific papers as well as oral and written contributions to scientific conferences. Such pages are common in academia, although such lists say nothing about the importance of the papers or the personal contribution to the papers listed.
The "Who am I" page is something like a CV, but much more.
The "Blog" gives you my personal view on some scientific, social and political issues related to my research interests, the University of Giessen and my personal environment.
Willkommen auf meiner Homepage an der Justus-Liebig-Universität Gießen, wo ich derzeit in den Bereichen Data Science, Molekülphysik und Spektroskopie forsche und lehre.
In den letzten Jahren habe ich auch viel Energie in die Entwicklung neuer Lehrkonzepte in den Bereichen Data Science, Quantenmechanik, Mathematik und Molekülphysik investiert - die Ergebnisse dieser Arbeit finden Sie in der Rubrik
"Lehre"
, wo Sie auch Auszüge aus meinen Büchern finden, die ich den Studierenden zum Selbststudium und zur Nachbereitung der Vorlesungen zur Verfügung stelle.
Als Wissenschaftler werde ich privat oft gefragt "Was studieren Sie" und vor allem "Was haben Sie erfunden". Die Antworten auf diese Fragen finden Sie unter der Rubrik "Forschungsergebnisse" in einem Format, das sowohl für Forscher auf meinem Gebiet als auch für Personen mit nur allgemeinem wissenschaftlichem Wissen geeignet ist.
Eine Beschreibung meiner Forschung finden Sie unter "Forschungsschwerpunkte" . In den letzten drei Jahrzehnten habe ich an vielen Projekten gearbeitet und auch meine Forschungsinteressen haben sich im Laufe der Zeit verändert. Hier finden Sie eine Beschreibung der Projekte, an denen ich derzeit arbeite, aber auch eine Beschreibung einiger älterer, abgeschlossener Projekte. Derzeit arbeite ich hauptsächlich an DataScience-Projekten, Lehrprojekten und einigen Projekten, die die Theorie der Molekülphysik mit quantenchemischen Berechnungen kombinieren.
Auf den Seiten "Publikationen" sind meine wissenschaftlichen Arbeiten sowie meine mündlichen und schriftlichen Beiträge zu wissenschaftlichen Konferenzen aufgelistet. Solche Seiten sind im akademischen Bereich üblich, obwohl solche Listen nichts über die Bedeutung der Arbeiten oder den persönlichen Beitrag zu den aufgeführten Arbeiten aussagen.
Die Seite "Wer bin ich" ist eine Art Lebenslauf, aber viel mehr.
Im "Blog" finden Sie meine persönliche Sicht auf einige wissenschaftliche, gesellschaftliche und politische Themen, die mit meinen Forschungsinteressen, der Universität Gießen und meinem persönlichen Umfeld zusammenhängen.