GERMANY
Research Groups in Theoretical Chemistry in Germany
Name
|
University
|
Research FielD
|
Ahlrichs, Reinhart
|
Karlsruhe
|
Density Functional Theory, TURBOMOLE, Molecular Clusters
|
Auer, Alexander
|
Chemnitz
|
Local Correlation Methods
|
Bredow, Thomas
|
Bonn
|
Theoretical Solid-State Chemistry, Semiempirical Quantum Chemistry
|
Blöchl, Peter
|
Clausthal
|
Density Functional Theory, Theoretical Solid-State Chemistry and Physics
|
Bonačić-Koutecký, Vlasta
|
Humboldt, Berlin
|
Cluster Chemistry and Physics
|
Botschwina, Peter
|
Göttingen
|
Ab Initio Calculations on Small Molecules
|
Buenker, Robert
|
Wuppertal
|
Multireference CI Methods and Applications
|
Cederbaum, Lorenz
|
Heidelberg
|
Highly Excited States, Green’s Functions Methods
|
Clark, Tim
|
Erlangen-Nürnberg
|
QM/MM, Semiempirical Quantum Chemistry
|
De Vivie-Riedle, Regina
|
LMU München
|
Ab Initio Chemical Dynamics, Quantum Computing
|
Dolg, Michael
|
Köln
|
Pseudopotentials, Relativistic Quantum Chemistry, Correlation Methods, Transition Metals
|
Domcke, Wolfgang
|
TU München
|
Dynamics of Elementary Photochemical Reactions, Molecular Spectroscopy; Theory and Application
|
Dreuw, Andreas
|
Frankfurt
|
Excited States
|
Dronskowski,Richard
|
Aachen
|
Solid-state quantum chemistry
|
Engels, Bernd
|
Würzburg
|
Theoretical Organic Chemistry, MR-CI Methods and Calculations
|
Engel, Volker
|
Würzburg
|
Femtosecond Dynamics and Spectroscopy
|
Elstner, Markus
|
Braunschweig
|
QM/MM Methods, Excited States, Enzymes,
TB-DFT, Semiempirical DFT Methods
|
Exner, Thomas
|
Konstanz
|
Theoretical Chemical Dynamics
|
Frank, Irmgard
|
Hannover
|
First Principles Molecular Dynamics, Excited States
|
Frenking, Gernot
|
Marburg
|
Reaction Mechanisms, Transition Metal Chemistry, Theory of Bonding
|
Gauß, Jürgen
|
Mainz
|
Coupled Cluster Theory, Molecular Properties
|
Geiger, Alfons
|
Dortmund
|
Simulations of Liquids
|
Görling, Andreas
|
Erlangen
|
Density Functional Theory, Foundations, Algorithms and Applications
|
Gonzalez, Letitzia
|
Jena
|
Excited-State Reaction Dynamics, Spectroscopy
|
Grimme, Stefan
|
Münster
|
Density Functional Theory, Excited States, Organic Chemistry, Reaction Mechanisms
|
Gross, Axel
|
Ulm
|
Theoretical Surface Science
|
Gross, Eberhard
|
MPI Halle
|
DFT fundamentals, TDDFT, Transport
|
Hartke, Bernd
|
Kiel
|
Global Optimization Methods, Clusters
|
Hättig, Christoph
|
Bochum
|
Coupled-Cluster Response Methods for Large Molecules
|
Holthausen, Max
|
Frankfurt
|
Application of Density Functional Theory to Inorganic Chemistry
|
Jansen, Georg
|
Duisburg/Essen
|
Intermolecular Interactions
|
Jensen, Per
|
Wuppertal
|
Theoretical Spectroscopy
|
Kaupp, Martin
|
Würzburg
|
Theoretical Magnetic Resonance, New Density Functionals, Unusual Bonding
|
Kirchner, Barbara
|
Leipzig
|
First Principles Molecular Dynamics, Theory of Liquids
|
Klopper, Wim
|
Karlsruhe
|
Explicitly Correlated Wavefunction Methods
|
Klüner, Thorsten
|
Oldenburg
|
Theoretical Surface Science
|
Knapp, Ernst-Walter
|
FU Berlin
|
Redox Potentials and pKa values in Proteins, Electrostatics
|
Kortus, Jens
|
Freiberg
|
Theoretical Solid State Chemistry and Physics
|
Koeppel, Horst
|
Heidelberg
|
Non-adiabatic effects in photochemistry
|
Koslowski, Torsten
|
Freiburg i. Br.
|
Tight Binding Models
|
Kühn, Oliver
|
Rostock
|
Intramolecular Reaction Dynamics
|
Lüchow, Arne
|
Aachen
|
Quantum Monte Carlo Method
|
Ludwig, Ralf
|
Rostock
|
Simulations of Liquids
|
Manthe, Uwe
|
Bielefeld
|
Ab initio Reaction Dynamics
|
Manz, Jörn
|
FU Berlin
|
Reaction Dynamics, Excited States, Photochemistry
|
Marian, Christel
|
Düsseldorf
|
Excited States, Spin Dependent Effects
|
Marx, Dominik
|
Bochum
|
First Principles Molecular Dynamics Simulations
|
Müller-Plathe, Florian
|
Darmstadt
|
Molecular Dynamics Simulations, Polymer Physics
|
Meyer, Hans-Dieter
|
Heidelberg
|
Multi-configuration time-dependent Hartree method MCTDH
|
Neese, Frank
|
Bonn
|
Efficient Single- and Multireference Methods, Theoretical Spectroscopy, Open-Shell Transition Metal Ions, ORCA
|
Nest, Matthias
|
TU München
|
Attosecond Electron Dynamics, MCTDHF
|
Ochsenfeld, Christian
|
Tübingen
|
Linear Scaling ab initio Methods
|
Reuter, Karsten
|
TU München
|
DFT, Surfaces, Catalysis
|
Rösch, Notker
|
TU München
|
Two-Component Relativistic Density Functional Theory; Theory and Applications
|
Saalfrank, Peter
|
Potsdam
|
Dynamics and Spectroscopy; Molecules and Surfaces
|
Sauer, Joachim
|
Humbold, Berlin
|
Theoretical Solid State Chemistry, Intermolecular Interactions,Heterogeneous Catalysis, Zeolites
|
Scheffler, Matthias
|
FHI Berlin
|
DFT, Surfaces, Heterogeneous Catalysis
|
Schirmer, Jochen
|
Heidelberg
|
Many-Body Theory, Green’s Functions
|
Schütz, Martin
|
Regensburg
|
Local Correlation Methods; Solids and Molecules
|
Seifert, Gotthard
|
TU Dresden
|
DFT, nanostructures, hydrogen storage
|
Spohr, Eckhard
|
Duisburg
|
Molecular Dynamics Simulations
|
Springborg, Michael
|
Saarbrücken
|
Density Functional Theory, Theoretical Solid State Chemistry
|
Stock, Gerhard
|
Frankfurt
|
Molecular Dynamics Simulations and Spectroscopy of Biological Systems
|
Thiel, Walter
|
Mülheim
|
QM/MM Methods, Enzyme Mechanisms, Semiempirical Methods, Ab initio Spectroscopy,, DFT Catalysis
|
Thoss, Michael
|
Erlangen
|
Quantum Dynamics of Complex Systems
|
Ullmann, Matthias
|
Bayreuth
|
Electrostatics, Proteins, Redox-Potentials, pKa Values, DFT
|
Van Wüllen, Christoph
|
Kaiserslautern
|
Two-Component Relativistic Density Functional Theory and Applications
|
Werner, Hans-Joachim
|
Stuttgart
|
Highly correlated single- and multi-reference methods, Local Correlation Methods, MOLPRO
|
Retired Professors or Emeriti:
Brickmann (Darmstadt), Helfrich (Berlin), Hohlneicher (Köln), Hofacker (München), Jug (Hannover), Kutzelnigg (Bochum), Ladik (Erlangen), Meyer (Kaiserslautern), Peyerimhoff (Bonn), Schmidtke (Düsseldorf), Schwarz (Siegen), Witschel (Ulm), Zülicke (Potsdam)
SWITZERLAND
      
ITALY
Listed are site of Universities (mainly Chemistry Departments and CNR), scientist, research topic.
Alessandria
Torino
Milano
Como
Padova
Trieste
Parma
Ferrara
Modena
Bologna
Genova
Firenze
Siena
Pisa
Perugia
Roma
Campobasso
Napoli
Salerno
Potenza
Cosenza
Lecce
Catania
Sassari
|
Maurizio Cossi
---------------------------------
Roberto Dovesi
Piero Ugliengo
Carla Roetti
--------------------------------
Gianfranco Tantardini
Maurizio Sironi
Gianfranco Pacchioni
(Bicocca)
Piercarlo Fantucci (Bicocca)
Ugo Cosentino(Bicocca)
Carlo Gatti (CNR)
--------------------------------
Giorgina Corongiu
Ettore Fois
Aldo Gamba
Gabriele Morosi
---------------------------------
Giorgio Moro
Maurizio Casarin
Alessandro Bagno
-------------------------------
Piero Decleva
Mauro Stener
Sonia Coriani
Paolo Carloni (SISSA)
---------------------------------
Roberto Cammi
---------------------------------
Renzo Cimiraglia
Celestino Angeli
--------------------------------
Paolo Lazzeretti
Cristina Menziani
Stefano Corni
-----------------------------
Giorgio Orlandi
Francesco Zerbetto
Cristina Puzzarini
Claudio Zannoni
Pierluigi Bendazzoli
Paolo Palmieri
Renato Colle
Marco Garavelli
-------------------------------
Giuseppe Figari
---------------------------------
Cardini
--------------------------------
Massimo Olivucci
Carlo Petrongolo
--------------------------------
Benedetta Mennucci
Maurizio Persico
Claudio Amovilli
Ivo Cacelli
Chiara Cappelli
Giovanni Granucci
Vincenzo Barone (SNS)
Alessandro Lami (CNR)
Alessandro Fortunelli (CNR)
Antonio Rizzo (CNR)
Vincenzo Carravetta (CNR)
Caterina Ghio (CNR)
Susanna Monti (CNR)
Alessandro Ferretti
Fabrizio Santoro
--------------------------------
Vincenzo Aquilanti
Antonio Sgamellotti
Antonio Laganà
Francesco Tarantelli
------------------------------
Francesco Gianturco
Alfredo Di Nola
-------------------------------
Nazareno Re
-------------------------------
Orlando Crescenzi
Mauro Causà
Nadia Rega
Roberto Improta (CNR)
--------------------------------
Andrea Peluso
Luigi Cavallo
Riccardo Zanasi
---------------------------------
Francesco Lelj
--------------------------------
Nino Russo
---------------------------------
Fabio Della Sala (CNR)
---------------------------------
Antonio Raudino
--------------------------------
Giuseppe Suffritti
|
Solid state, catalysis
-------------------------------
Solid state, catalysis(Crystal)
Catalysis, surface science
Computational Solid state
--------------------------------
Dynamics
Computational Chemistry
Material science
Electronic structure of bioinorganic complexes
Properties from electron density
----------------------------------------
Computational Chemistry
Car-Parrinello
Catalysis
Quantum Monte Carlo
---------------------------------
Stochastic approaches
Material s, catalysis
NMR, solvent effects
-------------------------------------
Computational spectroscopy
Computational spectroscopy
Response theory
Molecular Dynamics
-------------------------------------
Solvent effects
-------------------------------------
Multireference methods
Multireference Methods
--------------------------------------
Magnetism
Molecular Dynamics
Surfaces and interfaces
--------------------------------------
Computational spectroscopy
Complex systems
Computational spectroscopy
Simulations for soft matter
Full CI
Multireference methods
Materials, computational spectroscopy, DFT methods
Computational photochemistry
----------------------------------
Intermolecular forces
-----------------------------------
Car Parrinello
-----------------------------------
Photochemistry
Reactive scattering
------------------------------------
Solvent effects
Semiclassic and quantum dynamics
Quantum Monte Carlo, DFT
Multireference methods
Computational spectroscopy
Quantum dynamics
Computational spectroscopy, solvent effects, dynamics
Quantum Dynamics
Materials, Molecular dynamics
Response theory, properties
Computational spectroscopy,surfaces
Biomolecules, reactivity
Biomolecules, QM/MM
Transport, Magentism
Computational spectroscopy, quantum dynamics
---------------------------------------
Scattering
Computational inorganic chemistry
Reactive scattering, grid
Green functions
-----------------------------------------
Scattering
Molecular dynamics
-----------------------------------------
Computational Medicinal Chemistry
----------------------------------------
Computational Spectroscopy
Surface science and catalysis
Solvent effects, Ab-initio dynamics
Biomolecules
--------------------------------------
Photochemistry and photophysics
Catalysis and polymers
Molecular properties
----------------------------------------
Computational Inorganic Chemistry
-----------------------------------------
DFT, molecular dynamics
-----------------------------------------
DFT
----------------------------------------
Phenomenological models
----------------------------------------
Molecular Dynamics
|
Retired professors or emeriti are not listed, as for example
Pisani (Torino), Palmieri (Bologna), Arrighini (Pisa), Guidotti (Pisa), McWeeny (Pisa), Moccia (Pisa), Tomasi (Pisa), Del Re (Napoli), La Manna (Bari), Paoloni (Palermo), Clementi (Como), Giuliano Alagona (CNR-Pisa)
SPAIN
A non-comprehensive list of Theoretical Chemistry groups in Spain
Andalucia
Universidad de Sevilla
-
Group of Prof. Enrique Sanchez-Marcos (Ionic solutions)
-
Group of Prof. Javier Fernandez-Sanz (Solid state)
Universidad de Malaga
-
Group of Prof. J. Joaquin Quirante (Reactivity)
Universidad de Cadiz
-
Group of Prof. Manuel Fernandez-Nuñez (Molecular properties)
Universidad de Granada
-
Group of Prof. Jose Dobado (Biological/Organic systems)
Asturias
Universidad de Oviedo
-
Group of Prof. Tomas Sordo (Reactivity)
-
Group of Prof. Jose A. Sordo (Structure; Reactivity)
-
Group of Prof. Angel Martin-Pendas (Methodology)
-
Group of Prof. Jose M. Recio (Solid State)
Castilla La Mancha
Universidad de Castilla La Mancha
-
Group of Prof. Alfonso Niño (Computational Chemistry)
Castilla y Leon
Universidad de Valladolid
-
Group of Prof. Inmaculada Martin (Theoretical Spectroscopy)
-
Group of Profs. Antonio Largo and Carmen Barrientos (Structure; Reactivity)
Universidad de Salamanca
-
Group of Prof. Luis Tel (Methodology)
-
Group of Prof. Jose M. Alvariño (Dynamics)
Cataluña
Universidad de Barcelona
-
Group of Prof. Antonio Aguilar (Dynamics)
-
Group of Prof. Josep M. Bofill (Modellization)
-
Group of Prof. Juan J. Novoa (Materials)
-
Group of Prof. Francesc Illas (Surfaces; Catalysis)
-
Group of Prof. Jaime Rubio (Biological systems)
-
Group of Prof. Javier Luque (Biological systems)
Universidad Autonoma de Barcelona
-
Group of Prof. Antonio Oliva (Reactivity)
-
Group of Prof. Mariona Sodupe (Reactivity; Structure)
-
Group of Prof. Agusti Lledos (Molecular Modellization; Organometallics)
-
Group of Prof. Josep M. Lluch (Reactivity; Dynamics)
Universidad de Girona
-
Group of Profs. Miquel Duran and Miquel Sola (Molecular Modellization)
-
Group of Prof. Ramon Carbo (Methodology)
Universidad Rovira I Virgili (Tarragona)
-
Group of Prof. Rosa Caballol (Methodology)
-
Group of Prof. Josep M. Ricart (Methodology; Materials)
-
Group of Prof. Josep M. Poblet (Materials)
Extremadura
Universidad de Extremadura
-
Group of Prof. Francisco Olivares (Reactivity)
Galicia
Universidad de Santiago de Compostela
-
Group of Prof. Saulo Vazquez (Dynamics)
-
Group of Prof. Jesus Rodriguez (Reactivity)
-
Group of Prof. Berta Fernandez (Methodology; Molecular properties)
Universidad de Vigo
-
Group of Prof. L. Carballeira (Reactivity)
-
Group of Prof. Ricardo Mosquera (Reactivity)
Islas Baleares
Universidad de las Islas Baleares (Mallorca)
-
Group of Profs. Francisco Muñoz and Josefa Donoso (Biological systems; Reactivity)
Madrid
Universidad Autonoma de Madrid
-
Group of Prof. Jaime Fernandez-Rico (Methodology)
-
Group of Prof. Jose M. Garcia de la Vega (Molecular structure)
-
Group of Prof. Miguel Paniagua (Potential Energy Surfaces)
-
Group of Profs. Manuel Yañez and Otilia Mo (Structure; Reactivity)
-
Group of Prof. Armando Riera (Collisions)
-
Group of Prof. Fernando Martin (Structure, Methodology)
-
Group of Prof. Florentino Borondo (Chaos; Reactivity)
-
Group of Prof. Luis Seijo (Solid state)
Universidad Complutense de Madrid
-
Group of Prof. Jesus Santamaria (Dynamics)
-
Group of Prof. Javier Aoiz (Dynamics)
-
Group of Prof. José Tortajada (Structure)
Universidad Politécnica de Madrid
-
Group of Prof. Perla Wahnon (Solid State)
Murcia
Universidad de Murcia
-
Group of Prof. Alberto Requena (Theoretical Spectroscopy, Reactivity)
Universidad de Cartagena
-
Group of Prof. Beatriz de Miguel (Structure)
Pais Vasco
Universidad del Pais Vasco
-
Group of Prof. Jesus Ugalde (Structure; Reactivity)
-
Group of Prof. Luis Lain (Methodology)
-
Group of J. Gonzalo Muga (Dynamics)
-
Group of Prof. Ernesto Garcia (Dynamics)
Valencia
Universidad de Valencia
-
Group of Prof. Ignacio Nebot-Gil (Reactivity)
-
Group of Prof. Jose Sanchez-Marin (Excited states)
-
Group of Prof. Manuela Merchan (Excited states; Reactivity)
-
Group of Prof. Estanislao Silla (Biological systems; Reactivity)
-
Group of Prof. Enrique Orti (Materials)
Universidad Jaume I (Castellon)
-
Group of Prof. Juan Andres (Biological systems, Reactivity)
-
Group of Prof. Josep Planelles (Methodology)
Universidad de Alicante
-
Group of Profs. Federico Moscardo and Emilio San Fabian (DFT)
All Spain CSIC (National Research Council)
-
Madrid: Group of Prof. Gerardo Delgado-Barrio (Dynamics)
-
Madrid: Group of Carmela Valdemoro (Methodology)
-
Barcelona: Group of Prof. Santiago Olivella (Reactivity)
-
Granada: Group of Prof. Alfonso Hernandez-Laguna (Structure; Reactivity)
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