The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

(2020) Honghui Shang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How To Make Your Computational Paper Interesting and Have It Published

(2019) Kathrin H. Hopmann   ORGANOMETALLICS

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals functionals for solids: Choosing an appropriate one

(2019) Fabien Tran et al.   Physical Review Materials

How To Extract Quantitative Information on Electronic Transitions from the Density Functional Theory “Black Box”

(2019) Agostino Migliore   Journal of Chemical Theory and Computation

Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

(2018) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

(2018) Guo-Xu Zhang et al.   NEW JOURNAL OF PHYSICS

Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

(2018) Ho Ryu et al.   ORGANOMETALLICS

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

(2018) Nisha Mehta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

(2018) Asim Najibi et al.   Journal of Chemical Theory and Computation

ACCDB: A collection of chemistry databases for broad computational purposes

(2018) Pierpaolo Morgante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Elephant in the Room of Density Functional Theory Calculations

(2017) Stig Rune Jensen et al.   Journal of Physical Chemistry Letters

Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory

(2017) Vladimir Pelmenschikov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

(2017) Pragya Verma et al.   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

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

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum

(2016) Brian J. Esselman et al.   JOURNAL OF CHEMICAL EDUCATION

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

(2016) Jonathon Witte et al.   JOURNAL OF CHEMICAL PHYSICS

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

(2016) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

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

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

(2016) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

A computationally efficient double hybrid density functional based on the random phase approximation

(2016) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2016) Haoyu S. Yu et al.   Chemical Science

A computational chemist's guide to accurate thermochemistry for organic molecules

(2016) Amir Karton   Wiley Interdisciplinary Reviews-Computational Molecular Science

Use of 1H, 13C, and 19F-NMR Spectroscopy and Computational Modeling To Explore Chemoselectivity in the Formation of a Grignard Reagent

(2015) Sara M. Hein et al.   JOURNAL OF CHEMICAL EDUCATION

Equilibrium between Different Coordination Geometries in Oxidovanadium(IV) Complexes

(2015) Valeria Ugone et al.   JOURNAL OF CHEMICAL EDUCATION

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

(2015) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Density Functional Model for Nondynamic and Strong Correlation

(2015) Jing Kong et al.   Journal of Chemical Theory and Computation

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

(2015) Lars Goerigk   Journal of Physical Chemistry Letters

Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x– (x = 3, 2)

(2015) Matthias W. Löble et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

(2015) Haoyu S. Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry

(2014) Nahal Nassabeh et al.   JOURNAL OF CHEMICAL EDUCATION

Ligand-Free Suzuki–Miyaura Coupling Reactions Using an Inexpensive Aqueous Palladium Source: A Synthetic and Computational Exercise for the Undergraduate Organic Chemistry Laboratory

(2014) Nicholas J. Hill et al.   JOURNAL OF CHEMICAL EDUCATION

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

The top 100 papers

(2014) Richard Van Noorden et al.   NATURE

Density functional theory in the solid state

(2014) P. J. Hasnip et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A Mechanistic Study of the Migratory Insertion Reaction: A Computational Chemistry Exercise

(2013) Craig D. Montgomery   JOURNAL OF CHEMICAL EDUCATION

Density functionals for static, dynamical, and strong correlation

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in materials science

(2013) Jörg Neugebauer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Rung 3.5 density functionals: Another step on Jacob's ladder

(2012) Benjamin G. Janesko   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DFT in a nutshell

(2012) Kieron Burke et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

(2012) Lihua Wang   JOURNAL OF CHEMICAL EDUCATION

Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

(2012) Frank Jensen   JOURNAL OF CHEMICAL PHYSICS

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

(2012) Elyas Nazarparvar et al.   JOURNAL OF ORGANIC CHEMISTRY

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

(2011) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fourteen easy lessons in density functional theory

(2010) John P. Perdew et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communications: Intramolecular basis set superposition error as a measure of basis set incompleteness: Can one reach the basis set limit without extrapolation?

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS