D-Index & Metrics Best Publications
Chemistry
Germany
2023

D-Index & Metrics D-index (Discipline H-index) only includes papers and citation values for an examined discipline in contrast to General H-index which accounts for publications across all disciplines.

Discipline name D-index D-index (Discipline H-index) only includes papers and citation values for an examined discipline in contrast to General H-index which accounts for publications across all disciplines. Citations Publications World Ranking National Ranking
Chemistry D-index 110 Citations 56,856 673 World Ranking 427 National Ranking 38

Research.com Recognitions

Awards & Achievements

2023 - Research.com Chemistry in Germany Leader Award

2017 - Kołos Medal (Medal im. Włodzimierza Kołosa), University of Warsaw and Polish Chemical Society

2012 - Liebig-Denkmünze (Liebig Medal), Society of German Chemists

Overview

What is he best known for?

The fields of study he is best known for:

  • Organic chemistry
  • Quantum mechanics
  • Catalysis

Walter Thiel focuses on Computational chemistry, Ab initio, QM/MM, Atomic physics and MNDO. Walter Thiel combines subjects such as Molecule and Chemical shift with his study of Computational chemistry. His Ab initio research is multidisciplinary, incorporating elements of Molecular physics, Helium, Potential energy and Ab initio quantum chemistry methods.

His study in QM/MM is interdisciplinary in nature, drawing from both Protonation, Electrostatics, Physical chemistry, Hydrogen atom abstraction and Thermodynamic integration. His studies deal with areas such as Excitation, Basis set and Coupled cluster as well as Atomic physics. His study looks at the intersection of MNDO and topics like Statistical physics with Tight binding and Orthogonalization.

His most cited work include:

  • Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters (4378 citations)
  • QM/MM Methods for Biomolecular Systems (1547 citations)
  • Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen (1150 citations)

What are the main themes of his work throughout his whole career to date?

The scientist’s investigation covers issues in Computational chemistry, Ab initio, Atomic physics, Ab initio quantum chemistry methods and Molecular physics. His Computational chemistry study combines topics in areas such as MNDO, Molecule and Physical chemistry. His biological study spans a wide range of topics, including Electronic correlation, Basis set, Potential energy, Rotational–vibrational spectroscopy and Anharmonicity.

His studies in Atomic physics integrate themes in fields like Dipole, Potential energy surface and Coupled cluster. The Ab initio quantum chemistry methods study combines topics in areas such as Spectral line, Infrared and Infrared spectroscopy. His Excited state research includes elements of Photochemistry and Excitation.

He most often published in these fields:

  • Computational chemistry (25.71%)
  • Ab initio (21.94%)
  • Atomic physics (18.57%)

What were the highlights of his more recent work (between 2012-2020)?

  • Computational chemistry (25.71%)
  • Catalysis (8.75%)
  • Photochemistry (10.77%)

In recent papers he was focusing on the following fields of study:

His scientific interests lie mostly in Computational chemistry, Catalysis, Photochemistry, Atomic physics and Stereochemistry. The concepts of his Computational chemistry study are interwoven with issues in Solvent effects and Molecule, Hydrogen bond. His Catalysis research incorporates elements of Combinatorial chemistry and Medicinal chemistry.

His work in Photochemistry covers topics such as Excited state which are related to areas like Molecular physics, Excitation, Chemical physics and Electronic structure. Walter Thiel has researched Atomic physics in several fields, including Dipole and Ab initio. His research in Ab initio intersects with topics in Ab initio quantum chemistry methods, Energy, Potential energy and Coupled cluster.

Between 2012 and 2020, his most popular works were:

  • Semiempirical quantum–chemical methods (132 citations)
  • Thermoelectric Properties of Solution‐Processed n‐Doped Ladder‐Type Conducting Polymers (111 citations)
  • The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide. (97 citations)

In his most recent research, the most cited papers focused on:

  • Organic chemistry
  • Quantum mechanics
  • Catalysis

Walter Thiel mainly investigates Computational chemistry, Photochemistry, Electronic structure, Ab initio and Catalysis. His Computational chemistry research is multidisciplinary, incorporating perspectives in Molecular physics, Ylide and Hydrogen bond. He combines subjects such as Single bond, Excited state, Photoisomerization, Quantum yield and Double bond with his study of Photochemistry.

His work deals with themes such as Ab initio quantum chemistry methods, Coupled cluster, Atomic physics, Artificial intelligence and Machine learning, which intersect with Ab initio. His research integrates issues of Multiscale modeling, Molecule and Medicinal chemistry in his study of Catalysis. His work on Molecular electronics as part of general Molecule study is frequently linked to Molecular materials, therefore connecting diverse disciplines of science.

This overview was generated by a machine learning system which analysed the scientist’s body of work. If you have any feedback, you can contact us here.

Best Publications

Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters

Michael J. S. Dewar;Walter Thiel.
Journal of the American Chemical Society (1977)

8568 Citations

QM/MM Methods for Biomolecular Systems

Hans Martin Senn;Walter Thiel.
Angewandte Chemie (2009)

2419 Citations

Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen

Michael J. S. Dewar;Walter Thiel.
Journal of the American Chemical Society (1977)

1969 Citations

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

Dirk Bakowies;Walter Thiel.
The Journal of Physical Chemistry (1996)

1579 Citations

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

Sason Shaik;Devesh Kumar;Samuël P. de Visser;and Ahmet Altun.
Chemical Reviews (2005)

1196 Citations

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

Sason Shaik;Shimrit Cohen;Yong Wang;Hui Chen.
Chemical Reviews (2010)

1163 Citations

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Paul Sherwood;Alex H. de Vries;Martyn F. Guest;Georg Schreckenbach.
Journal of Molecular Structure-theochem (2003)

968 Citations

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Marko Schreiber;Mario R. Silva-Junior;Stephan P. A. Sauer;Walter Thiel.
Journal of Chemical Physics (2008)

909 Citations

Coordination chemistry at carbon

Manuel Alcarazo;Christian W. Lehmann;Anakuthil Anoop;Walter Thiel.
Nature Chemistry (2009)

665 Citations

Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

Volker Jonas;Walter Thiel.
Journal of Chemical Physics (1995)

562 Citations

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