35 articles
Alexandre Tkatchenko
Alexandre Tkatchenko is a Luxembourg-based theoretical physicist and chemist, professor at the University of Luxembourg since 2016, known for the Tkatchenko–Scheffler and many-body dispersion methods in density-functional theory.
Alexey A. Sokol
Alexey A. Sokol is a theoretical physicist and Principal Research Associate at UCL Chemistry, known for hybrid QM/MM embedded cluster methods and the ChemShell software.
Andreas Görling
Andreas Görling is a German theoretical chemist who held the Chair of Theoretical Chemistry at Friedrich-Alexander-Universität Erlangen-Nürnberg, known for exact Kohn-Sham exchange and band-gap theory.
Axel D. Becke
Axel D. Becke (1953–2025) was a Canadian theoretical chemist at Dalhousie University whose 1993 papers made density-functional theory accurate and practical, earning two of the most-cited papers in science.
Carlo Adamo
Carlo Adamo is an Italian theoretical chemist, professor at Chimie ParisTech – PSL in Paris, known as one of the authors of the PBE0 functional, introduced in 1999.
Christopher J. Cramer
Christopher J. Cramer is an American theoretical and computational chemist, University of Minnesota professor emeritus, known for the SMx continuum solvation models and a 2021 Cope Scholar Award.
Clémence Corminbœuf
Clémence Corminboeuf, born 1977, is a Swiss computational and theoretical chemist who heads the Computational Molecular Design Laboratory at EPFL and develops electronic-structure methods for catalysis and organic electronics.
Denis Jacquemin
Denis Jacquemin, born 1974 in Dinant, Belgium, is a theoretical and quantum chemist, professor at Nantes Université since 2010, known for benchmarking TD-DFT and modeling dye spectra.
Dennis R. Salahub
Dennis R. Salahub is a Canadian theoretical and computational chemist, Professor Emeritus at the University of Calgary, known for density functional theory and the deMon software.
Dieter Cremer
Dieter Cremer (1944–2017) was a German theoretical and computational chemist known for the Unified Reaction Valley Approach, local vibrational modes, and NESC relativistic methods, and a professor at SMU in Dallas.
Erin Johnson
Erin R. Johnson is a Canadian theoretical and computational chemist who holds the Herzberg-Becke Chair at Dalhousie University and works on density-functional theory, London dispersion, and crystal structure prediction.
Evert Jan Baerends
Evert Jan Baerends, born 1945, is a Dutch theoretical chemist and professor emeritus at the Vrije Universiteit Amsterdam, known for density functional theory and the ADF program.
Fahmi Himo
Fahmi Himo (born 1973) is a Swedish computational chemist and professor of quantum chemistry at Stockholm University, known for the quantum chemical cluster approach to enzyme catalysis.
Gernot Frenking
Gernot Frenking is a theoretical chemist and professor emeritus at Philipps University of Marburg, known for energy decomposition analysis and bonding studies of unusual molecules.
Hannes Jónsson
Hannes Jónsson is an Icelandic theoretical chemist and professor at the University of Iceland known for the climbing-image nudged elastic band and dimer methods for finding saddle points in atomic-scale simulations.
Jerzy Ciosłowski
Jerzy Ciosłowski is a Polish theoretical chemist, professor of physics at the University of Szczecin since 2004, known for endohedral fullerenes and density-matrix functional theory.
Joachim Sauer
Joachim Sauer, born 1949, is a German quantum chemist at Humboldt University known for applying quantum chemical methods to heterogeneous catalysis, especially zeolites, and for his marriage to Angela Merkel.
Jochen Autschbach
Jochen Autschbach is a theoretical and computational chemist who is a SUNY Distinguished Professor at the University at Buffalo, known for density functional theory calculations of NMR parameters and chiroptical properties of heavy-element compounds.
Kendall N. Houk
Kendall N. Houk, publishing as K. N. Houk, is an American theoretical and computational organic chemist at UCLA, known for pericyclic reaction theory, stereoselectivity models, and enzyme design.
Kieron Burke
Kieron Burke is a theoretical chemist and physicist at UC Irvine, best known as co-creator of the 1996 PBE density functional, a standard of computational chemistry.
Markus Reiher
Markus Reiher (born 1971) is a German theoretical chemist and professor at ETH Zurich, known for the DMRG method for transition-metal systems and for quantum computing applied to chemistry.
Martin Kaupp
Martin Kaupp is a German theoretical chemist who holds the Theoretical Chemistry chair at Technische Universität Berlin, known for density functional theory and NMR and EPR calculations.
Matthias Ernzerhof
Matthias Ernzerhof is a theoretical chemist and professeur titulaire at the Université de Montréal, co-developer of the PBE functional of 1996 and the HSE hybrid functional of 2003.
Notker Rösch
Notker Rösch is a German theoretical chemist and emeritus professor at the Technical University of Munich, known for density functional studies of metal clusters and catalysis.
Paul W. Ayers
Paul W. Ayers (Paul Woodson Ayers) is a theoretical chemist and Canada Research Chair at McMaster University known for conceptual density functional theory and the Fukui function.
Pavel Hobza
Pavel Hobza is a Czech computational chemist who leads the Non-Covalent Interactions group at IOCB Prague, known for discovering the improper hydrogen bond and creating the S66 benchmark.
Robert G. Parr
Robert G. Parr (1921–2017) was an American theoretical chemist who helped found quantum chemistry, known for the Pariser–Parr–Pople method, the Lee–Yang–Parr functional, and his 1989 density-functional theory textbook.
Stochastic density functional theory
Stochastic density functional theory, or sDFT, is a form of Kohn-Sham DFT that estimates the electron density statistically from random orbitals rather than computing every occupied orbital explicitly.
Tom Ziegler
Tom Ziegler (1945–2015) was a Danish-born theoretical inorganic chemist and professor at the University of Calgary, known for density functional theory methods for transition metals and Ziegler–Rauk energy decomposition analysis.
Troy Van Voorhis
Troy Van Voorhis is an American theoretical chemist, the Haslam and Dewey Professor at MIT, known for constrained DFT methods and singlet fission theory for solar cells.