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

Journal Article · · Molecular Physics
 [1];  [2]
  1. Univ. of California, Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
+ Show Author Affiliations

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks a total of 200 density functionals on a molecular database (MGCDB84) of nearly 5000 data points. The database employed, provided as Supplemental Data, is comprised of 84 data-sets and contains non-covalent interactions, isomerisation energies, thermochemistry, and barrier heights. In addition, the evolution of nonempirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density functionals. The most promising functional considered is ωB97M-V, a range-separated hybrid meta-GGA with VV10 nonlocal correlation, designed using a combinatorial approach. From the local GGAs, B97-D3, revPBE-D3, and BLYP-D3 are recommended, while from the local meta-GGAs, B97M-rV is the leading choice, followed by MS1-D3 and M06-LD3. The best hybrid GGAs are ωB97X-V, ωB97X-D3, and ωB97X-D, while useful hybrid meta-GGAs (besides ωB97M-V) include ωM05-D, M06-2X-D3, and MN15. Ultimately, today’s state-of-the-art functionals are close to achieving the level of accuracy desired for a broad range of chemical applications, and the principal remaining limitations are associated with systems that exhibit significant self-interaction/delocalisation errors and/or strong correlation effects.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; AC02- 05CH11231
OSTI ID:
1510353
Alternate ID(s):
OSTI ID: 1477255
Journal Information:
Molecular Physics, Vol. 115, Issue 19; ISSN 0026-8976
Publisher:
Taylor & FrancisCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1173 works
Citation information provided by
Web of Science

References (245)

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
  • Peverati, Roberto; Truhlar, Donald G.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0476
journal March 2014
Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur journal January 2012
An assessment of theoretical procedures for π -conjugation stabilisation energies in enones journal December 2014
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters journal March 2009
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids journal February 2016
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Density functionals for static, dynamical, and strong correlation journal February 2013
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MP n , and SCS-MP n Procedures—A Caveat journal August 2012
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials journal November 2001
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies journal June 2014
Benchmark Thermochemistry of the C n H 2 n +2 Alkane Isomers ( n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria journal July 2009
Global Hybrid Functionals: A Look at the Engine under the Hood journal November 2010
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy journal April 2007
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 journal July 2007
Accurate description of van der Waals complexes by density functional theory including empirical corrections journal January 2004
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods journal January 2009
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal September 2014
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models journal January 1998
Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes journal January 2017
Improving the orbital-free density functional theory description of covalent materials journal January 2005
Density-functional errors in ionization potential with increasing system size journal May 2015
Density functional calculations of molecular bond energies journal April 1986
A study of the Xαβ-exchange approximation on atoms for use in molecular and solid-state calculations journal January 1975
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient journal June 2012
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed! journal September 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Basis set limit coupled-cluster studies of hydrogen-bonded systems journal February 2015
Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems journal April 1969
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions journal September 2015
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics journal December 2006
Density‐functional thermochemistry. II. The effect of the Perdew–Wang generalized‐gradient correlation correction journal December 1992
Density Functional Theory and Hydrogen Bonds: Are We There Yet? journal February 2015
Development of density functionals for thermochemical kinetics journal August 2004
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions journal October 2011
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods journal December 2015
Real-space post-Hartree–Fock correlation models journal February 2005
Communication: Two-determinant mixing with a strong-correlation density functional journal July 2013
Perspective: Fifty years of density-functional theory in chemical physics journal May 2014
Coulomb-attenuated exchange energy density functionals journal July 1996
A semiempirical generalized gradient approximation exchange-correlation functional journal September 2004
A new one-parameter progressive Colle–Salvetti-type correlation functional journal June 1999
A Simplification of the Hartree-Fock Method journal February 1951
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries journal October 2011
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V journal February 2015
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics journal January 2005
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 3 d Transition Metals? journal April 2015
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory journal May 2015
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 journal August 2004
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations journal August 2003
Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C 6 Dispersion Coefficients journal June 2015
Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations journal February 2015
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes journal February 2011
Analysis of the Electronic Exchange in Atoms journal February 1972
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? journal August 2016
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction journal November 2008
Communication: Self-interaction correction with unitary invariance in density functional theory journal March 2014
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions journal December 2010
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods journal December 2014
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections journal May 2014
The surface energy of a bounded electron gas journal August 1974
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 journal December 2006
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3 journal February 2017
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics journal January 2012
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory journal March 1992
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism journal May 1976
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules journal September 2012
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes journal July 2009
Hartree-Fock exchange energy of an inhomogeneous electron gas journal June 1983
Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder journal September 2015
What Can We Learn about Dispersion from the Conformer Surface of n -Pentane? journal March 2013
Adiabatic Connection for Kinetics journal June 2000
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory journal March 2009
A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms journal February 2009
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules journal February 2017
Coupled-cluster theory in quantum chemistry journal February 2007
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) journal July 2004
Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works journal January 2017
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method journal July 2013
The van der Waals potentials between all the rare gas atoms from He to Rn journal March 2003
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited journal January 2010
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules journal November 2005
Revealing Noncovalent Interactions journal May 2010
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance journal July 2011
Higher-accuracy van der Waals density functional journal August 2010
Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes journal September 2014
Density-functional approximation for the correlation energy of the inhomogeneous electron gas journal June 1986
High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials journal January 2004
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Many-electron self-interaction error in approximate density functionals journal November 2006
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems journal September 2013
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics † journal December 2008
Atomic orbital basis sets: Atomic orbital basis sets journal October 2012
Can orbital-free density functional theory simulate molecules? journal February 2012
Inhomogeneous Electron Gas journal November 1964
Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density journal December 2007
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit? journal April 2013
The Performance of Density Functionals for Sulfate–Water Clusters journal February 2013
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds journal June 1991
On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors journal October 2013
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Simulation of delocalized exchange by local density functionals journal March 2000
Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices journal April 2012
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods journal June 2015
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction journal February 1992
Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets journal June 2009
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface journal March 2008
Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions journal April 2012
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals journal November 1997
A standard grid for density functional calculations journal July 1993
A novel form for the exchange-correlation energy functional journal July 1998
Long-Range-Corrected Hybrids Based on a New Model Exchange Hole journal March 2009
Consistent structures and interactions by density functional theory with small atomic orbital basis sets journal August 2015
Conformers of Gaseous Cysteine journal May 2009
Generalized Gradient Approximation Made Simple journal October 1996
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals journal November 2009
Nonlocal van der Waals density functional made simple and efficient journal January 2013
Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods journal February 2013
Explicitly correlated benchmark calculations on C 8 H 8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures? journal April 2012
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Time-dependent density functional theory: Past, present, and future journal August 2005
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals journal January 2010
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule journal March 2013
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data journal July 2011
Optimized statistical exchange parameters ? for atoms with higherZ journal January 1974
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation journal August 2012
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods journal February 2014
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality journal April 2013
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound journal May 2008
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems journal December 2016
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory journal May 2016
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions journal January 2011
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory journal May 2016
New exchange-correlation density functionals: The role of the kinetic-energy density journal June 2002
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods journal March 2005
New generalized gradient approximation functionals journal January 2000
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals journal February 2011
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation journal March 1999
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence journal January 2013
Density functional theory is straying from the path toward the exact functional journal January 2017
What Are the Ground State Structures of C 20 and C 24 ? An Explicitly Correlated Ab Initio Approach journal December 2015
Strong Correlation in Kohn-Sham Density Functional Theory journal December 2012
Ground-state correlation energies for atomic ions with 3 to 18 electrons journal May 1993
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections journal November 2011
Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of C n H 2 n +2 Alkane Isomers ( n = 4−8) † journal October 2009
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures journal September 2015
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error journal November 2014
Density-functional theory in strong magnetic fields journal November 1987
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals journal January 2015
Density-gradient analysis for density functional theory: Application to atoms journal January 1997
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability journal January 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Semiempirical hybrid functional with improved performance in an extensive chemical assessment journal September 2005
A method for improving the physical realism of first-principles band structure calculations journal January 1969
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches journal March 2015
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures journal July 2011
New accurate benchmark energies for large water clusters: DFT is better than expected journal January 2014
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states journal February 2009
Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions journal January 2007
Combining long-range configuration interaction with short-range density functionals journal August 1997
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions? journal September 2015
Halogen Bonds: Benchmarks and Theoretical Analysis journal March 2013
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear? journal June 2005
Dispersion-Corrected Mean-Field Electronic Structure Methods journal April 2016
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory journal March 2003
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer journal February 2009
Current-density dependent exchange-correlation functionals journal June 1996
A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory journal October 2015
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions journal October 2005
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal March 2011
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing journal January 1996
Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? journal April 2012
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes journal December 2003
Semilocal density functional obeying a strongly tightened bound for exchange journal January 2015
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation journal October 2011
Property-optimized Gaussian basis sets for molecular response calculations journal October 2010
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry journal July 2009
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies journal February 2015
Nonlocal van der Waals density functional: The simpler the better journal December 2010
Optimization of the Statistical Exchange Parameter α for the Free Atoms H through Nb journal April 1972
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics journal April 2004
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry journal November 2011
Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases journal November 2011
A new inhomogeneity parameter in density-functional theory journal August 1998
mBEEF: An accurate semi-local Bayesian error estimation density functional journal April 2014
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics journal December 2011
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16 journal October 2010
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods journal December 2011
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions journal October 2008
Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals journal November 2014
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals journal December 2016
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections journal April 2012
Hybrid Density Functional Methods Empirically Optimized for the Computation of 13 C and 1 H Chemical Shifts in Chloroform Solution journal May 2006
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers journal June 2012
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions journal March 2014
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules journal August 2009
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters journal January 2016
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions journal January 2006
Constrained Density Functional Theory journal November 2011
A multicenter numerical integration scheme for polyatomic molecules journal February 1988
Adiabatic-connection approach to Kohn-Sham theory journal April 1984
Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds journal December 2013
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits journal August 2005
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy journal January 2014
Exchange-correlation energy of a metallic surface: Wave-vector analysis journal March 1977
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics journal January 2012
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections journal November 2012
A new parametrization of exchange–correlation generalized gradient approximation functionals journal April 2001
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry journal August 2016
Local hybrid functionals journal January 2003
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory journal September 2012
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal March 1999
Double-hybrid density functionals: Double-hybrid density functionals journal July 2014
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies journal September 2013
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures journal June 2015
The calculation of atomic fields journal January 1927
Ground State of the Electron Gas by a Stochastic Method journal August 1980
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S † journal September 2009
Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? journal January 2017
Left-right correlation energy journal March 2001
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions journal June 2005
Generalized gradient approximation model exchange holes for range-separated hybrids journal May 2008
An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen journal January 2015
Development and assessment of new exchange-correlation functionals journal October 1998
Magnetic-field density-functional theory journal October 1994
Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals journal July 2014
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs journal January 2006
The calculations of excited-state properties with Time-Dependent Density Functional Theory journal January 2013
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text January 1988
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal January 2002
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods journal April 2006
Strong correlation in Kohn-Sham density functional theory text January 2012
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters text January 2015

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Dieter Cremer's contribution to the field of theoretical chemistry journal January 2019
vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces journal June 2019
Thermochemical Conversion of Guaiacol in Aqueous Phase by Density Functional Theory journal May 2019
Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective journal September 2018
Exact exchange-correlation potentials from ground-state electron densities journal October 2019
Computational optimization of electric fields for better catalysis design journal September 2018
Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study journal January 2019
Cyclo[18]carbon: the smallest all-carbon electron acceptor journal January 2020
Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds journal January 2019
The reduced cohesion of homoconfigurational 1,2-diols journal January 2020
Dichlorine peroxide (ClOOCl), chloryl chloride (ClCl(O)O) and chlorine chlorite (ClOClO): very accurate ab initio structures and actinic degradation journal January 2020
Lowering of the complexity of quantum chemistry methods by choice of representation journal January 2018
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science journal November 2018
Understanding non-covalent interactions in larger molecular complexes from first principles journal January 2019
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory journal July 2019
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions journal September 2019
Fantasy versus reality in fragment-based quantum chemistry journal November 2019
Gas phase formation of c-SiC 3 molecules in the circumstellar envelope of carbon stars journal July 2019
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Molecular excited states from the SCAN functional journal November 2017
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Au 2 Si 20 : a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si 5 pentagons and reinforced by strong Au−Si interactions and aromaticity journal November 2019
Parametrisation of the optimised effective potential method based on the Coulson–Fischer wave function for excited states journal December 2019
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides journal January 2020
Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes journal April 2019
DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites journal December 2018
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Odd-even effect of the number of free valence electrons on the electronic structure properties of gold-thiolate clusters text January 2019
DFT Studies on the Reactions of Boroles with Alkynes journal June 2018
The Selective N -Functionalization of Indoles via aza -Michael Addition in the Ligand Sphere of a Chiral Nickel(II) Complex: Asymmetric Synthesis of ( S )-1 H -Indole-Alanine Derivatives : The Selective N-Functionalization of Indoles via aza-Michael Addition in the Ligand Sphere of a Chiral Nickel(II) Complex: Asymmetric Synthesis of (S) journal May 2019
A Mechanistic Insight into the Cu(II)-Catalyzed C-N and C-O Coupling Reaction of Arylglyoxylic Acids with Isatins; A DFT Investigation: A Mechanistic Insight into the Cu(II)-Catalyzed C-N and C-O Coupling Reaction of Arylglyoxylic Acids with Isatins; A DFT Investigation journal October 2019
The Lewis electron-pair bonding model: the physical background, one century later journal January 2019
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules journal February 2020
Kinetic-energy-based error quantification in Kohn–Sham density functional theory journal January 2019
Unraveling the regioselectivity of odd electron halogen bond formation using electrophilicity index and chemical hardness parameters journal January 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H 2 journal March 2019
Molecular dynamics of the intramolecular 1, 3-dipolar ene reaction of a nitrile oxide and an alkene: non-statistical behavior of a reaction involving a diradical intermediate journal June 2018
Photoionization and photofragmentation of singly charged positive and negative Sc$_3$N@C$_{80}$ endohedral fullerene ions text January 2019
Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy journal December 2019
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold journal January 2020
Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels–Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism journal January 2018
Platinum, gold, and silver standards of intermolecular interaction energy calculations journal August 2019
Oxidative decomposition mechanisms of lithium peroxide clusters: an Ab Initio study journal June 2018
Strong and Weak 3D Topological Insulators Probed by Surface Science Methods text January 2020
First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants journal December 2019
The 125Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface journal March 2019
The Calculated Infrared Spectra of Functionalized Hexamethylenetetramine (HMT) Molecules journal October 2019
Computational prediction on photophysical properties of two excited state intramolecular proton transfer (ESIPT) fluorophores bearing the benzothiazole group text January 2018
Odd-even effect of the number of free valence electrons on the electronic structure properties of gold-thiolate clusters text January 2019
DFT and spatial confinement: a benchmark study on the structural and electrical properties of hydrogen bonded complexes journal January 2019
Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations journal January 2019
Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions journal November 2017
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster journal October 2018
Machine-learned electron correlation model based on correlation energy density at complete basis set limit journal July 2019
Structural and spectroscopic aspects of SCN (-) (H 2 O) n clusters and the temperature dependency of the isomers: a parallel tempering based approach journal September 2018
Computational prediction on photophysical properties of two excited state intramolecular proton transfer (ESIPT) fluorophores bearing the benzothiazole group journal November 2018
Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study journal December 2019
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets journal March 2020
Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules text January 2019
Structure and properties of some chiralanes and chirolanes text January 2018
Structural, spectroscopic and thermodynamic aspects of azide–water clusters: an approach using a conjugated prescription of stochastic and quantum chemical methods text January 2018
Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules journal May 2018
A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules journal May 2019
New insights into Fe–H$$_{2}$$ and Fe–H$$^{-}$$ bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study journal May 2019
The spectroelectrochemical behaviour of redox-active manganese salen complexes journal January 2019
Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)] journal November 2019
Structures and binding energies for complexations of different spin states of Ni + and Ni 2+ to aromatic molecules journal June 2018
Perspective on London’s dispersion interaction journal August 2019
Theoretical explanation for the DNA cleavage by GO with cation: anti-cooperativity effect among the π⋯π, cation⋯π/σ and H-bonding interactions in cytosine⋯GO⋯M n+ (M n+  = Na + , Mg 2+ , Al 3+ ) journal November 2019
Thermal stability and detonation characters of nitro-substituted derivatives of pyrazole journal December 2019
Testing one-parameter hybrid exchange functionals in confined atomic systems
  • Duarte-Alcaráz, Francisco-Adrián; Martínez-Sánchez, Michael-Adán; Rivera-Almazo, Marcos
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 52, Issue 13 https://doi.org/10.1088/1361-6455/ab233b
journal June 2019
Photoionization and photofragmentation of singly charged positive and negative Sc 3 N @ C 80 endohedral fullerene ions journal June 2019
Making Many-Body Interactions Nearly Pairwise Additive: The Polarized Many-Body Expansion Approach text January 2019
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities journal October 2018
Meta-Local Density Functionals: A New Rung on Jacob’s Ladder journal January 2021
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average journal June 2018
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method journal March 2020
A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals journal January 2020
Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem journal December 2019
Influence of DFT Functionals and Solvation Models on the Prediction of Far-Infrared Spectra of Pt-Based Anticancer Drugs: Why Do Different Complexes Require Different Levels of Theory? journal March 2019
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning journal July 2019
Exact exchange-correlation potentials from ground-state electron densities journal October 2019
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold journal January 2020
Quantum computing enhanced computational catalysis text January 2021
Restoring size consistency of approximate functionals constructed from the adiabatic connection text January 2018
An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient text January 2018
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules preprint January 2020
Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning text January 2020
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts preprint January 2021

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