Walter Thiel

Atomic and Molecular Physics, and Optics · 2000–2017

A researcher in the Science corpus: 17 papers; trusts 32 researchers and is trusted by 26 researchers here, as inferred from the citation graph.

Subfields

• Atomic and Molecular Physics, and Optics — 100 citations into it; #573 of 7,135 by trust here, #1,500 by citations
• Molecular Biology — 69 citations into it; #2,227 of 17,773 by trust here, #6,535 by citations
• Materials Chemistry — 61 citations into it
• Physical and Theoretical Chemistry — 23 citations into it; #130 of 671 by trust here, #110 by citations
• Computational Theory and Mathematics — 18 citations into it
• Spectroscopy — 15 citations into it; #1,374 of 1,674 by trust here, #1,109 by citations
• Condensed Matter Physics — 12 citations into it
• AI for Physical Sciences — 11 citations into it

Whom Walter Thiel trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. J. Gale
2. Marcus Elstner
3. G. Vriend
4. Alexander D. MacKerell
5. Alessandro Laio
6. Thom Vreven
7. Roberto Car
8. Martin Schütz
9. Robert B. Murphy
10. S. Billeter

Who trusts Walter Thiel overall

1. Sergei N. Yurchenko
2. Jonathan Tennyson
3. Lung Wa Chung
4. ST John
5. Veronica Salmaso
6. Cameron F. Abrams
7. Hans Senn
8. R. Bernardi
9. Hajime Hirao
10. Phillip A. Coles

Papers from Walter Thiel's perspective

Ordered by how strongly the researchers Walter Thiel trusts endorse each paper. Same corpus, a different order for every researcher.

1. Errors in protein structures
2. The Amber biomolecular simulation programs
3. WHAT IF: a molecular modeling and drug design program.
4. Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation.
5. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints (Journal of Computational Chemistry)
6. Modern methods and algorithms of quantum chemistry
7. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. (Journal of Chemical Physics)
8. High performance computational chemistry: An overview of NWChem a distributed parallel application
9. The SCC-DFTB method and its application to biological systems
10. A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

Their papers

• Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. (2017) — 129 citations
• QM/MM methods for biomolecular systems. (2009) — 2,406 citations
• Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration". (2005) — 397 citations
• P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. (2010) — 906 citations
• QM/MM Methods for Biological Systems (2006) — 373 citations
• Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. (2008) — 888 citations
• DL-FIND: an open-source geometry optimizer for atomistic simulations. (2009) — 593 citations
• Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 (2010) — 150 citations
• Coordination chemistry at carbon. (2009) — 647 citations
• Implementation of surface hopping molecular dynamics using semiempirical methods (2008) — 227 citations
• Perspectives on Semiempirical Molecular Orbital Theory (2007) — 54 citations
• Comparison of algorithms for conical intersection optimisation using semiempirical methods (2007) — 128 citations
• Theoretical ROVibrational Energies (TROVE) : A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules (2007) — 260 citations
• Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. (2005) — 985 citations
• Green fluorescent proteins: Empirical force field for the neutral and deprotonated forms of the chromophore. Molecular dynamics simulation's of the wild type and S65T mutant (2002) — 97 citations
• Orthogonalization corrections for semiempirical methods (2000) — 355 citations
• Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates (2000) — 415 citations