Discover open access scientific publications

Search, annotate, share and cite publications

Publications by Donald G. Truhlar

Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2015

English

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2012

English

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes With Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2013

English

On the Interfragment Exchange in the X-Pol Method

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2010

English

Improving Rydberg Excitations Within Time-Dependent Density Functional Theory With Generalized Gradient Approximations: The Exchange-Enhancement-For-Large-Gradient Scheme

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2015

English

Kinetics of the Toluene Reaction With OH Radical

Research

Multidisciplinary

2019

English

Testing Time-Dependent Density Functional Theory With Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Multilevel X-Pol: A Fragment-Based Method With Mixed Quantum Mechanical Representations of Different Fragments

Journal of Physical Chemistry B

Surfaces

Theoretical Chemistry

English

Computational Studies of Photocatalysis With Metal–Organic Frameworks

ENERGY & ENVIRONMENTAL MATERIALS

2019

English

On Upper Limits of Oxidation-States in Chemistry

Angewandte Chemie

2018

English

Amanote Research

Discover open access scientific publications

Search, annotate, share and cite publications

Publications by Donald G. Truhlar

Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes With Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy

On the Interfragment Exchange in the X-Pol Method

Improving Rydberg Excitations Within Time-Dependent Density Functional Theory With Generalized Gradient Approximations: The Exchange-Enhancement-For-Large-Gradient Scheme

Kinetics of the Toluene Reaction With OH Radical

Testing Time-Dependent Density Functional Theory With Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection

Multilevel X-Pol: A Fragment-Based Method With Mixed Quantum Mechanical Representations of Different Fragments

Computational Studies of Photocatalysis With Metal–Organic Frameworks

On Upper Limits of Oxidation-States in Chemistry