Explaining and Fixing DFT Failures for Torsional Barriers

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Measuring Density-Driven Errors Using Kohn–Sham Inversion

(2020) Seungsoo Nam et al.   Journal of Chemical Theory and Computation

Difficulties of Popular Density Functionals to Describe the Conformational Isomerism in Iodoacetic Acid

(2020) J. Philipp Wagner   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemical accuracy from density functional approximations via machine learning

(2020) Mihail Bogojeski et al.   Nature Communications

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

Conformational Heterogeneity in Large Macrocyclic Thiophenes

(2019) Sang Hyeon Lee et al.   Journal of Physical Chemistry Letters

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

(2019) Wanlei Wei et al.   Journal of Chemical Information and Modeling

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

(2018) Suhwan Song et al.   Journal of Chemical Theory and Computation

Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations

(2018) Diana N. Tahchieva et al.   Journal of Chemical Theory and Computation

Attractive Nonbonded Interactions Help Stabilize the Z Form of Alkenyl Anions

(2018) Benjamin G. Janesko et al.   JOURNAL OF ORGANIC CHEMISTRY

Investigation and Control of Single Molecular Structures of Meso–Meso Linked Long Porphyrin Arrays

(2018) Sang Hyeon Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects

(2018) Michela Milan et al.   ORGANIC LETTERS

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

(2018) Yeil Kim et al.   Journal of Physical Chemistry Letters

Quantifying Density Errors in DFT

(2018) Eunji Sim et al.   Journal of Physical Chemistry Letters

Torsional Barriers to Rotation and Planarization in Heterocyclic Oligomers of Value in Organic Electronics

(2017) Janice B. Lin et al.   Journal of Chemical Theory and Computation

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

(2017) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

(2017) Kurt R. Brorsen et al.   Journal of Physical Chemistry Letters

Reducing density-driven error without exact exchange

(2017) Benjamin G. Janesko   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder

(2016) Amir Karton   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

(2015) Michael J. Robertson et al.   Journal of Chemical Theory and Computation

Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation

(2015) Tzu-Jen Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

(2014) Thomas Körzdörfer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

(2014) Christopher Sutton et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and Biselenophene

(2014) Jacob W. G. Bloom et al.   Journal of Chemical Theory and Computation

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Torsional control of stereoselectivities in electrophilic additions and cycloadditions to alkenes

(2013) Hao Wang et al.   Chemical Science

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

(2012) Rafał Podeszwa et al.   JOURNAL OF CHEMICAL PHYSICS

Origins of Stereoselectivities of Dihydroxylations of cis-Bicyclo[3.3.0]octenes

(2012) Hao Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of Incorporated Nitrogens on the Planarity and Photovoltaic Performance of Donor–Acceptor Copolymers

(2012) Han-Hee Cho et al.   MACROMOLECULES

Medium Effect on the Rotational Barrier ofN,N,N′-Trimethylurea andN,N,N′-Trimethylthiourea: Experimental and Theoretical Study

(2010) Rodrigo M. Pontes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit

(2010) John S. Sears et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Chemically Controlled Conductivity: Torsion-Angle Dependence in a Single-Molecule Biphenyldithiol Junction

(2009) David Vonlanthen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE