Donald G. Truhlar

Research interests

Publications

• The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry

  Journal of Chemical Theory and Computation · 2023 · https://doi.org/10.1021/acs.jctc.3c00182

• OpenMolcas: From Source Code to Insight

  Journal of Chemical Theory and Computation · 2019 · https://doi.org/10.1021/acs.jctc.9b00532

• Combining Wave Function Methods with Density Functional Theory for Excited States

  Chemical Reviews · 2018 · https://doi.org/10.1021/acs.chemrev.8b00193

• Self-Interaction Error in Density Functional Theory: An Appraisal

  The Journal of Physical Chemistry Letters · 2018 · https://doi.org/10.1021/acs.jpclett.8b00242

• Cerium Metal–Organic Framework for Photocatalysis

  Journal of the American Chemical Society · 2018 · https://doi.org/10.1021/jacs.8b03613

• Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

  ACS Central Science · 2017 · https://doi.org/10.1021/acscentsci.7b00500

• MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

  Chemical Science · 2016 · 10.1039/c6sc00705h

• Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

  Accounts of Chemical Research · 2016 · https://doi.org/10.1021/acs.accounts.6b00471

• Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

  Chemical Reviews · 2015 · https://doi.org/10.1021/cr500551h

• Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

  Journal of Computational Chemistry · 2015 · https://doi.org/10.1002/jcc.24221

• Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

  Journal of Chemical Theory and Computation · 2014 · https://doi.org/10.1021/ct500532v

• Multiconfiguration Pair-Density Functional Theory

  Journal of Chemical Theory and Computation · 2014 · https://doi.org/10.1021/ct500483t

• Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

  Nature Chemistry · 2014 · https://doi.org/10.1038/nchem.1956

• Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

  Journal of the American Chemical Society · 2013 · https://doi.org/10.1021/ja4102979

• Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct100326h

• Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

  The Journal of Physical Chemistry B · 2009 · https://doi.org/10.1021/jp810292n

• Density functional theory for transition metals and transition metal chemistry

  Physical Chemistry Chemical Physics · 2009 · 10.1039/b907148b

• Consistent van der Waals Radii for the Whole Main Group

  The Journal of Physical Chemistry A · 2009 · 10.1021/jp8111556

• Density Functionals with Broad Applicability in Chemistry

  Accounts of Chemical Research · 2008 · https://doi.org/10.1021/ar700111a

• Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

  Journal of Chemical Theory and Computation · 2008 · 10.1021/ct800246v

• The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

  Theoretical Chemistry Accounts · 2007 · https://doi.org/10.1007/s00214-007-0310-x

• Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

  Journal of Chemical Theory and Computation · 2006 · https://doi.org/10.1021/ct0502763

• QM/MM: what have we learned, where are we, and where do we go from here?

  Theoretical Chemistry Accounts · 2006 · 10.1007/s00214-006-0143-z

• Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

  The Journal of Physical Chemistry A · 2006 · 10.1021/jp066479k

• A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

  The Journal of Chemical Physics · 2006 · https://doi.org/10.1063/1.2370993

• Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

  The Journal of Physical Chemistry A · 2005 · 10.1021/jp050536c

• How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

  Science · 2004 · 10.1126/science.1088172

• Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

  The Journal of Physical Chemistry A · 2004 · 10.1021/jp048147q

• Adiabatic Connection for Kinetics

  The Journal of Physical Chemistry A · 2000 · 10.1021/jp000497z

• Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

  Chemical Reviews · 1999 · 10.1021/cr960149m

• Current Status of Transition-State Theory

  The Journal of Physical Chemistry · 1996 · 10.1021/jp953748q

• Chemical Applications of Atomic and Molecular Electrostatic Potentials

  Journal · 1981 · 10.1007/978-1-4757-9634-6

• Variational transition-state theory

  Accounts of Chemical Research · 1980 · 10.1021/ar50156a002

Current projects

No projects listed.