Karl Jug

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Karl Jug (2014)

Karl Jug (born September 12, 1939 in Essen ) is a German theoretical chemist . From 1975 to 2004 he was a professor at the Gottfried Wilhelm Leibniz University of Hanover and belongs to the generation of theorists who established theoretical chemistry and computational chemistry at German universities.

K. Jug is internationally known in specialist circles for his development of semi-empirical integral approximations for calculating the quantum chemical ground state of molecular electron systems. In the early 1970s he developed the SINDO method, which has since been gradually expanded and improved in order to be able to simulate the structure and dynamics of large molecules as well as chemical reactions and solid-state processes of a large number of chemical elements. In connection with the elaboration and application of semiempirical methods, K. Jug clarified theoretical fundamental questions of valence, especially aromaticity, examined typical reaction mechanisms of organic chemistry including photochemical reactions and developed the cyclic cluster model for solids.

An internet database on the academic genealogy of theoretical chemistry ( Theoretical Chemistry Genealogy Project ) built up by K. Jug since 2007 goes back to the 17th century and is an important source for chemistry historians.

Karl Jug is married and has three children.

Life

Karl Jug belongs to the generation of university professors through whom quantum mechanically based and mathematically oriented theoretical chemistry established itself as an independent subject in the German-speaking world. Other German theorists of this generation are Werner Kutzelnigg (* 1933; † 2019), Lutz Zülicke (* 1936), Sigrid Peyerimhoff (* 1937) and Reinhart Ahlrichs (* 1940; † 2016).

Karl Jug received his academic training at the Johann Wolfgang Goethe University in Frankfurt , where he began studying physics, chemistry and mathematics in 1959. Hermann Hartmann's lectures on physical chemistry gave the impetus to carry out the diploma and doctoral theses under his supervision. After completing his doctorate in 1965, as part of his work as a research assistant, he was editor-in-chief of the specialist journal Theoretica Chimica Acta founded by H. Hartmann in the early 1960s. Through the editorial work, especially through his own book reviews, he became familiar with the pioneering work on "integral approximations", as certain creative simplifications of the iterative calculation method of quantum chemistry worked out by Hartree , Fock and Slater around 1930 are called. His lifelong interest in semiempirical methods of quantum chemistry and the associated use of computers to simulate the behavior of matter grew out of this editorial activity. At that time, a Zuse machine was used to calculate at H. Hartmann's institute in Frankfurt . Karl Jug also used the first generations of IBM computers that were available in Mainz and Darmstadt.

In order to get to know other methods, K. Jug switched to Peter Lykos at the Illinois Institute of Technology in Chicago as a postdoc in 1967 after attending a summer school with Per-Olov Löwdin in Sweden . In 1969, K. Jug became Assistant Professor and 1971 Associate Professor at Saint Louis University . During this time he developed the basics of the SINDO method, which is one of the most important approximate semi-empirical methods. At the beginning of 1975 he returned to Germany as a professor of theoretical chemistry and was able to set up a working group at the then Technical University of Hanover. From 1983 to 2004 he was managing director of the newly established department for theoretical chemistry.

From 2007, Karl Jug used his detailed knowledge of the actors in theoretical chemistry to set up a genealogical online database for theoretical chemistry, which goes back to the earliest beginnings of chemistry in the 17th century.

Act

Teaching

Karl Jug was an influential academic teacher. Due to his in-depth mathematical understanding of quantum chemistry, he was given the opportunity to teach early on. First in 1963 and 1966 as an instructor during the summer school for theoretical chemistry initiated and held annually by H. Hartmann. Since then, the mathematical methods of quantum chemistry have been a focus of his teaching. During his time at Saint Louis University (1969–1974), K. Jug began lecturing on “Mathematical Techniques for Chemists”, which he continued from 1975 in Hanover. His book "Mathematics in Chemistry" (1981, 1993) is based on these lectures. He also held lectures in physical chemistry and quantum chemistry.

Repeated visiting professorships in the USA, India, Russia, Poland, the Czech Republic, France, Germany and Switzerland prove the international reputation of Jug.

With 23 doctoral students, Jug is one of the most successful professors in theoretical chemistry. Five of his students - PJ Coffey, A. Köster, Th. Bredow, Th. Krüger and NN Nair - became university teachers. It was then Th. Bredow who continued K. Jug's research in Hanover after 2004, before he accepted an appointment at the University of Bonn in 2006.

Researches

The focus of K. Jug's research is the mathematical-theoretical justification of semiempirical approximations in the context of the iterative formalism of quantum chemistry in connection with the development and application of powerful computer programs for calculating the electronic structure of atoms, molecules, clusters and solids. With over 250 publications in specialist journals and books, K. Jug is one of the most productive theorists in chemistry.

Basics of semi-empiricism

K. Jug's theoretical contributions to semiempirical quantum chemistry have proven to be trend-setting. Certain unitary transformations that characterize symmetrically orthogonal orbital bases play a central role in Jug's approach to semiempirics. Symmetrically orthogonalized orbital bases facilitate and significantly improve the approximate calculation of molecular behavior. K. Jug developed his symmetry-related understanding of semiempiric during his postdoc time in Chicago, where he was given the opportunity to speak in a series of seminars on the semiempirical pioneering work of Robert Ghormley Parr , John Anthony Pople and others in the 1960s . For the semi-empirical approaches developed independently of one another, K. Jug introduced a uniform nomenclature and thus made them comparable. In particular, the work of Inga Fischer-Hjalmars led him to the realization that the integral approximations introduced by JA Pople in 1965 via the ZDO approximation require additional corrections in the context of the orthogonalized orbitals and that this significantly improves Pople's methods. For the INDO method, the K. Jug realized during his time at the University of St. Louis in the early 1970s together with his first PhD student. (Coffey, Jug 1973) Since then, orthogonalization corrections have been regarded as an essential distinguishing feature of semiempirical methods.

SINDO methods of computational chemistry

With the INDO method, improved through orthogonalization corrections, K. Jug made a significant contribution to computational chemistry. The acronym SINDO was introduced for his method in 1975. The letter S emphasizes that the method uses symmetrically orthogonalized atomic orbitals (Löwdin orbitals) as the basis for the structure of the molecular orbitals. The methodical development begun in St. Louis was continued in Hanover from 1975. This resulted in the SINDO1 method, which was published in 1980 (Nanda, Jug, 1980). The number one establishes a link to the CNDO / 1 approximation - in honor of Pople's pioneering work. SINDO1 was originally developed to simulate the behavior of organic compounds with elements of the 1st row of the periodic table. The method was extended to elements of the 2nd period in 1987, in order to also include the transition elements from scandium to zinc in 1992. Due to a change in the symmetrical orthogonalization, the acronym MSINDO has been used since 1999, where M stands for modified (Ahlswede, Jug, 1999) Numerous detailed questions have been answered in an innovative way, which concern mathematics, numerics, scaling, parameterization and software.

Theoretical basic questions and applications of the SINDO methods

In connection with the development of the SINDO methods, K. Jug et al. a. examines the following basic questions of theoretical chemistry:

Atomic charge (from 1973), bond order (from 1977), valence (from 1983), aromaticity (from 1983), electrostatic potentials (from 1993), cyclic cluster model (from 2001) and molecular dynamics (from 2004).

At the same time as developing the method, K. Jug and his team mainly studied the following applications of the SINDO methods:

Thermal reactions (from 1974), excited states (from 1982), photochemical reactions (from 1984), clusters (from 1988), simulation of solids by clusters as well as adsorption and catalysis on solid surfaces (from 1993) polarizability (from 1998) molecular dynamics as well Solid-state thermodynamics (from 2004). The Jug studies of clusters and solids have found great acceptance in specialist circles.

Scientific collaboration

Typical of Karl Jug's cooperative attitude is the intensive maintenance of contacts with specialist colleagues around the world. K. Jug has given hundreds of lectures at conferences, universities and research institutes, organized several seminars, workshops and symposia for theoretical chemistry and edited conference proceedings.

Academic cooperation

As part of various research projects, K. Jug was visiting professor at Florida State University with W. Rhodes (1970), at Johns Hopkins University with RG Parr (1971), at the University of Zurich with H. Labhart (1971), at the University of Stuttgart with H. Preuß (1972, 1973), at IIT Madras with MS Gopinathan (1987), at the Jagiellonian University in Krakow with RF Nalewajski (1989), at the Academy of Sciences in Prague with R. Ponec (1992), at the Moscow State University with EV Babaev (1996, 1997), at Université P. et M. Curie, Paris with C. Minot (1997, 1998, 1999, 2000, 2001, 2002), at the University of Hyderabad with K. Sen ( 2000) and at the Jagiellonian University in Krakow with RF Nalewajski and A. Michalak (2007). Conversely, K. Jug regularly invited important representatives of theoretical chemistry to his institute in Hanover. Frequent guests were. MV Basilevsky, ND Epiotis, RA Evarestov, MS Gopinathan, C. Minot, RF Nalewajski, R. Ponec and MC Zerner.

Scientific societies

K. Jug was actively involved in numerous scientific societies: In Germany within the framework of the Theoretical Chemistry, Bunsen Society and Society of German Chemists (GDCh); in particular he was secretary and treasurer of the GDCh local association Hanover from 1979 to 1985 and its chairman from 2002 to 2008. On an international level, K. Jug was a member of the American Chemical Society, American Physical Society, International Society of Mathematical Chemistry, New York Academy of Sciences and World Association of Theoretical and Computational Chemists (WATOC)

Honors

In recognition of his academic achievements, K. Jug was appointed a corresponding member of the European Academy of Arts, Sciences and Humanities, Paris, in 1984 and a member of the Humboldt Society in 1993, of which he became Vice President in 2014; In 2015 he was re-elected until the end of 2018. In 2001 K. Jug received the medal from the Ministry of Education of the Republic of Hungary.

Genealogy project

In 2007, inspired by the mathematicians' genealogy project , K. Jug began to set up a corresponding online database for theoretical chemistry. In 2009 the database was first released to the public under the name Theoretical Chemistry Genealogy Project . The academic pedigrees of doctoral theorists go back to the 17th century. In 2013 the database comprised around 2400 people worldwide. On the basis of his genealogical research, K. Jug wrote a book on the history of theoretical chemistry in Germany, Austria and Switzerland.

Individual evidence and explanations

  1. ↑ The main source of this biography is an interview that Dr. Udo Anders led on November 18, 1998 with Prof. Karl Jug at the Department of Theoretical Chemistry in Hanover. This interview is part of the web presentation on the history of quantum chemistry . Additional biographical sources used were
    a) the short biography written by Karl Jug for the genealogy project Theoretical Chemistry
    b) the tribute to K. Jug on the occasion of his 65th birthday by T. Bredow, J. Heidberg, Theor. Chem. Acc. 114, 2 (2005)
  2. ↑ The SINDO method is presented in the following books:
    Römpp Chemie Lexikon, Georg Thieme, Stuttgart, Vol. 5, page 4177, 1995.
    IN Levine, Quantum Chemistry, Prentice Hall, Engelwood Cliffs (4th edition), 1991.
    AA Hasanein : Computational Methods in Quantum Chemistry, World Scientific, 1996.
    DC Young: Computational Chemistry, Wiley, 2001.
    Chr. J. Cramer: Essentials of Computational Chemistry, Wiley, 2004.
    C. Dykstra et al. (Eds.): Theory and Application of Computational Chemistry: The First Fourty Years, Elsevier, 2005, contribution by W. Thiel: Semiempirical quantum-chemical methods in computational chemistry.
    RA Evarestov: Quantum Chemistry of Solids, Springer, 2007.
  3. ↑ Springer university text : Karl Jug: Mathematics in chemistry. ISBN 978-3-540-55771-5 (Print) 978-3-642-77692-2 (Online) The book strives to clearly separate mathematical, physical and chemical relationships in order for students to use mathematics in theoretical and to make it transparent also in applied chemistry.
  4. ^ Report by Th. Bredow in Info Theoretical Chemistry from November 2011 published by the Theoretical Chemistry Working Group
  5. ↑ K. Jug says he introduced the symmetrical orthogonality corrections based on I. Fischer-Hjalmars, who interpreted the Hückel method in this sense, but did not develop a method of its own. I. Fischer-Hjalmars: Zero Differential Overlap in pi-Electron Theories. Adv. Quant. Chem. 2, 25, 1965.
  6. ↑ JA Pople differentiates between three levels of the ZDO approximation and used the acronyms CNDO, INDO, NDDO. CNDO is based on the complete neglect of the differential overlap, NDDO only neglects two-center integrals and INDO is a compromise between the two.
  7. ↑ Inspired by the research of K. Jug, GM Zhidomirov used orthogonalization corrections in his semiempirical method from 1987: M. Yu. Filatov, OV Gritsenko, GM Zhidomirov: New semiempirical SCF-MO method for calculating organometallic compounds Journal of Structural Chemistry 29, 349-356 (1988).
    In the 1990s W. Thiel took up Jug's orthogonalization approach in his semiempirical orthogonality model (OM). Thiel acknowledges this in his contribution to the anthology "Theory and Application of Computational Chemistry" edited by C. Dykstra in 2005: "Following previous INDO based work (of Jug et al.) These basic ideas have been implemented at the NDDO level." The appreciation by W. Thiel is so significant because Thiel grew up as an employee of MJS Dewar with methods without orthogonalization correction.
  8. ↑ I. Mayer (University of Budapest) explains in his book "Simple Theorems, Proofs and Derivations in Quantum Chemistry" , 2003, why Löwdin orbitals meet the orthogonality requirement of neglecting differential overlap (NDO) approximation.
  9. ↑ A detailed description is given by Th. Bredow, G. Geudtner, Karl Jug: MSINDO method ( Memento from August 12, 2011 in the Internet Archive )
  10. ↑ K. Jug gives in his lecture ( Memento of December 9, 2014 in the Internet Archive ) an overview of research on the quantum mechanical simulation of crystalline solids.
  11. ↑ K. Jug: WATOC - a society develops, Nachr. Chem. Tech. Lab. 44, 992 (1996)
  12. ^ The Mathematics Genealogy Project ; A Labor of Love: The Mathematics Genealogy Project
  13. ↑ K. Jug reported in the Info Theoretical Chemistry from April 2007, November 2010 and April 2013 on the respective development status of the genealogy project for theoretical chemistry.
  14. ↑ According to information in Info Theoretical Chemistry 2013, K. Jug tries in his book "Two Hundred Years of Development of Theoretical Chemistry in the German-Speaking Area" (Springer, Berlin Heidelberg 2015) the logical connections that are not immediately apparent from the tabular form of the genealogy database. put into an understandable form in order to make the national and international cooperation visible.

Publications

The following compilation of K. Jug's publications includes the most important of his more than 250 publications. The selection is arranged according to subject areas.

  1. ^ A b Basics of semi-empirical research from 1968: K. Jug, On invariant procedures in approximate SCF MO theories, Internat. J. Quant. Chem. 3: 241-249 (1969); K. Jug, On the Development of Semiempirical Methods in the MO Formalism, Theoret. Chim. Acta, 14: 91-135 (1969); K. Jug, Operator Equations in Approximate Molecular Orbital Theories, Theoret. Chim. Acta, 23: 183-194 (1971); K. Jug, Semiempirical Extended Hartree-Fock Theory, Theoret. Chim. Acta, 30: 231-242 (1973); T. Bredow, K. Jug, Theory and Range of Modern Semiempirical Molecular Orbital Methods, Theor. Chem. Acc. 113, 1-14 (2005)
  2. ↑ a b c SINDO methods since 1973: P. Coffey, K. Jug, Semiempirical Molecular Orbital Calculations and Molecular Energies: A New Formula for the β Parameter, J. Am. Chem. Soc. , 95: 7575-7580 (1973); DN Nanda, K. Jug, SINDO1. A Semiempirical SCF MO Method for Molecular Binding Energy and Geometry. I. Approximations and Parametrization, Theoret. Chim. Acta 57: 95-106 (1980); K. Jug, R. Iffert, J. Schulz, Development and Parametrization of SINDO1 for Second-Row Elements, Int. J. Quantum Chem. 32: 265-277 (1987); J. Li, P. Correa de Mello, K. Jug, Extension of SINDO1 to Transition Metal Compounds, J. Comput. Chem. 13: 85-92 (1992); K. Jug, G. Geudtner, Treatment of Hydrogen Bonding in SINDO1, J. Comput. Chem. 14: 639-646 (1993); B. Ahlswede, K. Jug, Consistent Modifications in SINDO1. I. Approximations and Parameters, J. Comput. Chem. 20: 563-571 (1999); B. Ahlswede, K. Jug, Consistent Modifications in SINDO1. II. Application to First- and Second-Row Elements, J. Comput. Chem. 20: 572-579 (1999); K. Jug, G. Geudtner, T. Homann, MSINDO Parametrization for Third-Row Main Group Elements, J. Comput. Chem. 21: 974-987 (2000); T. Bredow, G. Geudtner, K. Jug, MSINDO Parameterization for Third-Row Transition Metals, J. Comput. Chem. 22, 861-887 (2001)
  3. ↑ atomic charges since 1973: K. Jug, A New Definition of Atomic Charges in Molecules, Theoret. Chim. Acta, 31: 63-73 (1973); K. Jug, e.g. B. Maksić, The Meaning and Distribution of Atomic Charges in Molecules, Theoretical Models of Chemical Bonding, Part 3, 235-288, Ed. E.g. Maksić, Springer: Heidelberg 1991
  4. ↑ Bond order since 1977: K. Jug, A Maximum Bond Order Principle, J. Am. Chem. Soc. 99, 7800-7805 (1977); K. Jug, A Bond Order Approach to Ring Current and Aromaticity, J. Org. Chem. 48: 1344-1348 (1983); K. Jug, A Unified Treatment of Valence and Bond Order from Density Operators, J. Comp. Chem. 5: 555-561 (1984)
  5. ^ Valence since 1983: MS Gopinathan, K. Jug, Valency. I. A. Quantum Chemical Definition and Properties, Theoret. Chim. Acta, 63: 497-509 (1983); MS Gopinathan, K. Jug, Valency. II. Application to Molecules with First-Row Atoms, Theoret. Chim. Acta, 63: 511-528 (1983); RF Nalewajski, AM Köster, K. Jug, Chemical Valence from the Two-Particle Density Matrix, Theor. Chim. Acta 85, 463-484 (1993)
  6. ↑ Aromaticity since 1983: K. Jug, AM Köster, Influence of σ and π Electrons on Aromaticity, J. Am. Chem. Soc. 112: 6772-6777 (1990); K. Jug, AM Köster, Aromaticity as Multidimensional Phenomenon, J. Phys. Org. Chem. 4: 163-169 (1991); AR Katritzky, M. Karelson, S. Sild, TM Krygowski, K. Jug, Aromaticity as a Quantitative Concept. 7. Aromaticity Reaffirmed as a Multi-Dimensional Characteristic, J. Org. Chem. 63, 5228-5231 (1998); A. Katritzky, K. Jug, DC Oniciu, Quantitative Measures of Aromaticity for Mono-, Bi-, and Tri-cyclic Penta- and Hexa-atomic Heteroaromatic Ring Systems and Their Interrelationship, Chem. Rev. 101, 1421-1450 (2001 ); K. Jug, PC Hiberty, S. Shaik, σ-π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems, Chem. Rev. 101, 1477-1500 (2001)
  7. ↑ Electrostatic Potentials since 1993: AM Köster, C. Kölle, K. Jug, Approximation of Molecular Electrostatic Potentials, J. Chem. Phys. 99: 1224-1229 (1993); M. Leboeuf, AM Köster, K. Jug, DR Salahub, Topological Analysis of the Molecular Electrostatic Potential, J. Chem. Phys. 111: 4893-4905 (1999)
  8. ^ Cyclic Clusters since 2001: T. Bredow, G. Geudtner, K. Jug, Development of the Cyclic Cluster Approach for Ionic Systems, J. Comput. Chem. 22, 89-101 (2001); F. Janetzko, T. Bredow, K. Jug, Effects of Long Range Interactions in Cyclic Cluster Calculations of Metal Oxides, J. Chem. Phys. 116, 8994-9004 (2002)
  9. ↑ a b Molecular Dynamics since 2004: NN Nair, T. Bredow, K. Jug, Molecular Dynamics Implementation in MSINDO: Study of Silicon Clusters, J. Comput. Chem. 25: 1255-1263 (2004); K. Jug, B. Heidberg, T. Bredow, Molecular Dynamics Study of Water Adsorption on the MgO (100) Surface, J. Phys. Chem. C 111, 6846-6851 (2007)
  10. ↑ Thermal reactions since 1974: P. Coffey, K. Jug, Semiempirical MO Calculations on Symmetry Governed Reactions, Theoret. Chim. Acta, 34: 213-224 (1974); K. Jug, Quantum Chemical Methods and Their Application to Chemical Reactions, Theoret. Chim. Acta 54: 263-300 (1980);
  11. ^ Excited states since 1982: PC Mishra, K. Jug, Assignment of Electronic Transitions by Geometry Optimization, Theoret. Chim. Acta 61: 559-579 (1982)
  12. ↑ Photochemical reactions since 1984: PLMüller-Remmers, PC Mishra, K. Jug, A SINDO1 Study of Photoisomerization and Photofragmentation of Cyclopentanone, J. Am. Chem. Soc. 106: 2538-2543 (1984); PL Müller-Remmers, K. Jug, A SINDO1 Study of Photochemical Reaction Mechanism of Diazirines, J. Am. Chem. Soc. 107: 7275-7284 (1985)
  13. ^ Cluster since 1988: K. Jug, H.-P. Schluff, H. Kupka, R. Iffert, Structure and Properties of Small Silicon and Aluminum Clusters, J. Comput. Chem. 9, 803-809 (1988); K. Jug, B. Zimmermann, P. Calaminici, AM Köster, Structure and Stability of Small Copper Clusters, J. Chem. Phys. 116: 4497-4507 (2002)
  14. ^ Simulation of solids using clusters since 1993: K. Jug, G. Geudtner, Binding Energies and Bond Distances of Ion Crystal Clusters, Chem. Phys. Lett. 208: 537-540 (1993); T. Bredow, K. Jug, Cluster Simulation of Bulk Properties for Stoichiometric and Nonstoichiometric Rutile, Chem. Phys. Lett. 223, 89-94 (1994)
  15. ↑ Adsorption and catalysis on solid surfaces since 1993: K. Jug, G. Geudtner, T. Bredow, Theoretical Investigations on Adsorption at Ion Crystal Surfaces, J. Mol. Catal. 82: 171-194 (1993); T. Bredow, K. Jug, Theoretical Investigation of Water Adsorption at Rutile and Anatase Surfaces, Surf. Sci. 327: 398-408 (1995); T. Homann, T. Bredow, K. Jug, Adsorption of Small Molecules on the V2O5 (001) Surface, Surf. Sci. 515: 205-218 (2002); K. Jug, T. Homann, T. Bredow, Reaction Mechanism of the Selective Catalytic Reduction of NO with NH3 and O2 to N2 and H2O, J. Phys. Chem. A 108, 2966-2971 (2004)
  16. ↑ Polarizabilities since 1998: P. Calaminici, K. Jug, AM Köster, Density Functional Calculations of Molecular Polarizabilities and Hyperpolarizabilities, J. Chem. Phys. 109: 7756-7763 (1998); P. Calaminici, AM Köster, A. Vela, K. Jug, Comparison of Static Polarizabilities of Cu (n), Na (n) and Li (n) (n <9) Clusters, J. Chem. Phys. 113, 2199-2202 (2000)
  17. ^ Solid-state thermodynamics since 2004: F. Janetzko, K. Jug, Miscibility of Zinc Chalcogenides, J. Phys. Chem. A 108, 5449-5453 (2004)

Web links

personal data
SURNAME Jug, Karl
BRIEF DESCRIPTION German theoretical chemist
DATE OF BIRTH September 12, 1939
PLACE OF BIRTH eat