skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Chemical Science
DOI:https://doi.org/10.1039/C6SC00705H· OSTI ID:1388853
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry; Chemical Theory Center; Inorganometallic Catalyst Design Center; Minnesota Supercomputing Institute; University of Minnesota
+ Show Author Affiliations

We report a global-hybrid approximation, MN15, to the exchange–correlation functional of Kohn–Sham theory with broadly accurate performance for both multi-reference and single-reference systems.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0012702
OSTI ID:
1388853
Journal Information:
Chemical Science, Vol. 7, Issue 8; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (127)

Can short-range hybrids describe long-range-dependent properties? journal July 2009
Generalized Gradient Approximation Made Simple journal October 1996
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
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals journal November 2009
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer journal October 2011
Spin in density-functional theory journal August 2012
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
How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms? journal September 2012
Hybrid functionals based on a screened Coulomb potential journal May 2003
On the Stability of Molecules in the Thomas-Fermi Theory journal October 1962
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
Screened hybrid density functionals applied to solids journal April 2006
What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals? journal May 2014
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
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 journal January 2010
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound journal May 2008
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone journal May 2009
Computational complexity of interacting electrons and fundamental limitations of density functional theory journal August 2009
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
Self-interaction correction scheme for approximate Kohn-Sham potentials journal November 2012
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
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence journal January 2013
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies journal December 2012
Comment on “Generalized Gradient Approximation Made Simple” journal January 1998
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models journal January 1998
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN journal February 2008
Density functional calculations of molecular bond energies journal April 1986
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals journal January 2015
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient journal June 2012
Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics journal May 2004
Beyond the local-density approximation in calculations of ground-state electronic properties journal August 1983
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
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions journal November 2011
Semiempirical hybrid functional with improved performance in an extensive chemical assessment journal September 2005
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures journal July 2011
Progress in Time-Dependent Density-Functional Theory journal May 2012
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Density Functionals for Inorganometallic and Organometallic Chemistry journal December 2005
Development of density functionals for thermochemical kinetics journal August 2004
Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions journal September 2015
Tests of functionals for systems with fractional electron number journal April 2007
A Simplification of the Hartree-Fock Method journal February 1951
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds journal August 2013
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
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions journal October 2005
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
Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms journal June 2015
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes journal December 2003
A local exchange-correlation potential for the spin polarized case. i journal July 1972
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
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions journal March 1994
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme journal June 2015
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆ journal June 2010
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation journal October 2011
Assessment of a long-range corrected hybrid functional journal December 2006
Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials journal June 2012
Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals journal May 2012
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry journal July 2009
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 September 2014
A long-range-corrected time-dependent density functional theory journal May 2004
Toward improved density functionals for the correlation energy journal October 2009
Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions journal January 2014
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
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics journal April 2004
Note on Exchange Phenomena in the Thomas Atom journal July 1930
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
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
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
An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential journal January 2014
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal June 1986
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules journal February 2015
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics 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
The general theory of molecular forces journal January 1937
Adiabatic Connection for Kinetics journal June 2000
Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations journal November 2014
Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method journal January 2011
Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions journal October 2013
Toward a systematic molecular orbital theory for excited states journal January 1992
Optimized density functionals from the extended G2 test set journal June 1998
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) journal July 2004
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions journal January 2006
Statistical exchange for electron in shell and theXα method journal March 1974
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
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits journal August 2005
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals journal July 2014
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance journal July 2011
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations journal November 2013
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics journal January 2012
Assessment of a new local exchange functional OPTX journal June 2001
Theoretical DFT study of homonuclear and binary transition-metal dimers journal January 2015
A new parametrization of exchange–correlation generalized gradient approximation functionals journal April 2001
Density-functional approximation for the correlation energy of the inhomogeneous electron gas journal June 1986
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
van der Waals Interactions in Density-Functional Theory journal January 1996
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
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal March 1999
Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole journal January 2015
Inhomogeneous Electron Gas journal November 1964
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states journal May 1993
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
The calculation of atomic fields journal January 1927
Left-right correlation energy journal March 2001
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions journal June 2005
A novel form for the exchange-correlation energy functional journal July 1998
Multireference Model Chemistries for Thermochemical Kinetics journal July 2008
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction journal October 2010
Development and assessment of new exchange-correlation functionals journal October 1998
Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion journal April 1954
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals journal August 2006
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
Inhomogeneous Electron Gas journal March 1973
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text January 1988
Progress in Time-Dependent Density-Functional Theory text January 2011
Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence text January 2013
Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids text January 2003

Cited By (84)

Palladium‐Catalyzed Directed meta ‐Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates journal June 2019
Coordination‐Directed Growth of Transition‐Metal–Crystalline‐Carbon Composites with Controllable Metal Composition journal September 2019
Capturing the Role of Phosphate in the Ni‐PY5 Catalyzed Water Oxidation journal October 2019
Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero? journal October 2018
Triarylborane‐Based Helical Donor–Acceptor Compounds: Synthesis, Photophysical, and Electronic Properties journal July 2019
Structure–Activity Relationship of Iron Oxides for NO Reduction in the Presence of C 3 H 6 , CO, and O 2 journal October 2012
Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data journal October 2019
Atroposelective Total Synthesis of the Fourfold ortho ‐Substituted Naphthyltetrahydroisoquinoline Biaryl O , N ‐Dimethylhamatine journal October 2019
Lewis Base/Brønsted Acid Co‐Catalyzed Asymmetric Thiolation of Alkenes with Acid‐Controlled Divergent Regioselectivity journal October 2019
Performance of Density Functional Theory for Transition Metal Oxygen Bonds journal October 2019
The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method journal September 2018
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation: Fermi-Löwdin Orbital Self-interaction Corrected Density Functional Theory: Ionization Potentials and Enthalpies of Formation journal October 2018
Benchmark study of popular density functionals for calculating binding energies of three-center two-electron bonds journal December 2018
Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy journal August 2019
Theoretical study of the microhydration of 1‐chloro and 2‐chloro ethanol as a clue for their relative propensity toward dehalogenation journal March 2019
Making machine learning a useful tool in the accelerated discovery of transition metal complexes journal July 2019
Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical journal September 2019
Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity: Iron–based organometallic compounds for ethylene polymerization as testing molecules journal January 2018
Rational design of the nonlinear optical materials dinaphtho[2,3-b:2′,3′-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its phenyldiazenyl derivatives using first-principles calculations journal January 2019
Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states journal January 2017
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions journal January 2017
On the σ, π and δ hole interactions: a molecular orbital overview journal January 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry journal January 2018
Influence of the metals and ligands in dinuclear complexes on phosphopeptide sequencing by electron-transfer dissociation tandem mass spectrometry journal January 2018
Unusual rearrangement of modified PNP ligand based Ru complexes relevant to alcohol dehydrogenation catalysis journal January 2019
Ferromagnetic interactions in a 1D Heisenberg linear chain of 1-phenyl-3,7-bis(trifluoromethyl)-1,4-dihydro-1,2,4-benzotriazin-4-yls journal January 2019
Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data journal January 2019
Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules journal January 2019
DFT/MRCI-R2018 study of the photophysics of the zinc( ii ) tripyrrindione radical: non-Kasha emission? journal January 2019
Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states journal January 2019
Structures, relative stability and binding energies of neutral water clusters, (H 2 O) 2–30 journal January 2019
Insight into the structure and bonding of copper( i ) iodide clusters and a cluster-based coordination polymer journal January 2019
Catalyst-free, aza-Michael polymerization of hydrazides: polymerizability, kinetics, and mechanistic origin of an α-effect journal January 2019
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Perspective: Kohn-Sham density functional theory descending a staircase journal October 2016
How strongly do hydrogen and water molecules stick to carbon nanomaterials? journal March 2017
Valence and charge-transfer optical properties for some Si n C m ( m , n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy journal May 2018
Structures and spectroscopy of the ammonia eicosamer, (NH 3 ) n =20 journal July 2018
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions journal November 2018
Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol journal October 2019
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics journal July 2017
Revised M06 density functional for main-group and transition-metal chemistry journal September 2018
Polar molecules catalyze CO insertion into metal-alkyl bonds through the displacement of an agostic C-H bond journal February 2019
M06-SX screened-exchange density functional for chemistry and solid-state physics journal January 2020
Charge transfer in time-dependent density functional theory journal September 2017
Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory journal April 2018
Delayed catalyst function enables direct enantioselective conversion of nitriles to NH 2 -amines journal April 2019
Synthesis and Cytotoxicity Studies of Novel NHC*-Gold(I) Complexes Derived from Lepidiline A journal August 2018
On the Power of Geometry over Tetrel Bonds journal October 2018
Kinetics of the Toluene Reaction with OH Radical journal May 2019
Halogen‐Bonding‐Induced Conjugate Addition of Thiophenes to Enones and Enals journal July 2019
Denitrogenative Hydrotrifluoromethylation of Benzaldehyde Hydrazones: Synthesis of (2,2,2‐Trifluoroethyl)arenes journal August 2019
Mechanisms and Activity of 1-Phenylethanol Dehydrogenation Catalyzed by Bifunctional NHC-Ir III Complex : Mechanisms and Activity of 1-Phenylethanol Dehydrogenation Catalyzed by Bifunctional NHC-Ir journal June 2019
ACCDB: A collection of chemistry databases for broad computational purposes: ACCDB: A Collection of Chemistry DataBases for Broad Computational Purposes journal December 2018
Determination of the best functional and basis sets for optimization of the structure of hypervalent iodines and calculation of their first and second bond dissociation enthalpies journal March 2019
Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes journal January 2017
On the simulation of vibrationally resolved electronic spectra of medium-size molecules: the case of styryl substituted BODIPYs journal January 2019
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? journal January 2018
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds? journal January 2018
EvanPhos: a ligand for ppm level Pd-catalyzed Suzuki–Miyaura couplings in either organic solvent or water journal January 2018
Account of chemical bonding and enhanced reactivity of vanadium-doped rhodium clusters toward C–H activation: a DFT investigation journal January 2019
Statistically representative databases for density functional theory via data science journal January 2019
Comparing the performances of various density functionals for modelling the mechanisms and kinetics of bimolecular free radical reactions in aqueous solution journal January 2019
Carbene metal amide photoemitters: tailoring conformationally flexible amides for full color range emissions including white-emitting OLED journal January 2020
Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical journal January 2020
Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal–ligand cooperation for hydrogen production journal January 2019
Luminescent organic dyes containing a phenanthro[9,10- D ]imidazole core and [Ir(N^C)(N^N)] + complexes based on the cyclometalating and diimine ligands of this type journal January 2020
Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional journal August 2018
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response journal January 2020
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions journal June 2018
Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors journal June 2019
Palladium‐Catalyzed Directed meta ‐Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates journal July 2019
Zwitterionic Mixed-Carbene Coinage Metal Complexes: Synthesis, Structures, and Photophysical Studies: Zwitterionic Mixed-Carbene Coinage Metal Complexes: Synthesis, Structures, and Photophysical Studies journal July 2019
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones: Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones journal October 2018
Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data journal November 2019
Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory journal January 2018
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Ping-pong tunneling reactions, part 2: boron and carbon bell-clapper rearrangement journal May 2019
Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer text January 2020
Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1 Q y and 1 Q x electronic transitions of pheophytin a journal October 2019
Carbene metal amide photoemitters: tailoring conformationally flexible amides for full color range emissions including white-emitting OLED. text January 2020
Mononuclear Silver Complexes for Efficient Solution and Vacuum-Processed OLEDs journal October 2018
Mononuclear Silver Complexes for Efficient Solution and Vacuum-Processed OLEDs text January 2018
Design and Analysis of Machine Learning Exchange-Correlation Functionals via Rotationally Invariant Convolutional Descriptors text January 2019

Similar Records

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Journal Article · Wed Apr 06 00:00:00 EDT 2016 · Chemical Science · OSTI ID:1388853
+1 more
Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
Journal Article · Mon Apr 24 00:00:00 EDT 2017 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1388853
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
Journal Article · Tue Feb 02 00:00:00 EST 2016 · Journal of Chemical Theory and Computation · OSTI ID:1388853

Related Subjects

catalysis (heterogeneous)
materials and chemistry by design
synthesis (novel materials)