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

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824

Density-functional thermochemistry. III. The role of exact exchange

Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874

Self-Consistent Equations Including Exchange and Correlation Effects

Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135

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

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686

Density-functional exchange-energy approximation with correct asymptotic behavior

Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 54,100

Inhomogeneous Electron Gas

Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,214

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

Zhao, Y., & Truhlar, D. G. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,666

Effect of the damping function in dispersion corrected density functional theory

Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221

The mechanism of fluorescence quenching of naphthalimide A/C leak detector by copper (II)

Badran, I., & Riyaz, N. S. (2023) · BMC Chemistry · doi:10.1186/s13065-023-00987-2 · Cited by 11

The importance of definitions in crystallography

Anosova, O. D., Kurlin, V. A., & Senechal, M. (2024) · IUCrJ · doi:10.1107/s2052252524004056 · Cited by 17

DFT Analysis of Alkali Scandium Sulfides AScS2 (A = K, Rb): Unveiling Structural, Electronic, and Optical Properties for Enhanced Photocatalysis

Saeed, M. U., Usman, T., Pervaiz, S., Ali, Z., Alanazi, Y. M., Bacha, A.-U.-R., & Saeed, Y. (2024) · ACS Applied Optical Materials · doi:10.1021/acsaom.4c00304 · Cited by 11

Exploring non-covalent interactions in excited states: beyond aromatic excimer models

Jones, A. C., & Goerigk, L. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp03214d · Cited by 11

Charting the coordinative landscape of the 18 F–Sc/ 44 Sc/ 177 Lu triad with the tri-aza-cyclononane (tacn) scaffold

Kelderman, C. A. A., Glaser, O. M., Whetter, J. N., Aluicio‐Sarduy, E., Mixdorf, J. C., Sanders, K. M., Guzei, I. A., Barnhart, T. E., Engle, J. W., & Boros, E. (2024) · Chemical Science · doi:10.1039/d4sc04735d · Cited by 11

Mechanisms of TADF/Phosphorescence-Sensitized Fluorescence in OLED Emissive Layers and Their Impacts on Device Performances: A Theoretical Insight

Xie, Y., Li, J., Mei, L., Luo, S., Zhang, T., Zhang, X., & Chen, X. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c03496 · Cited by 11

Lowering the exponential wall: accelerating high-entropy alloy catalysts screening using local surface energy descriptors from neural network potentials

Shiota, T., Ishihara, K., & Mizukami, W. (2025) · Digital Discovery · doi:10.1039/d4dd00303a · Cited by 12

Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning

Ramos, J. E. A., Adamo, C., Brémond, É. A. G., & Stuyver, T. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01729 · Cited by 12

Revisiting the Half-and-Half Functional

Gray, M., Mandal, A., & Herbert, J. M. (2025) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.5c01402 · Cited by 11

Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources

Laczkó, G., Pápai, I., & Nagy, P. R. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5c00985 · Cited by 11

A complete characterization of vibrational IR and Raman spectra of the highly-symmetrical octathia[8]circulene

Minaeva, V. A., Karaush‐Karmazin, N., Baryshnikov, G., & Minaev, B. F. (2018) · Vibrational Spectroscopy · doi:10.1016/j.vibspec.2018.11.006 · Cited by 11

Dimethyl Carbonate Synthesis from CO2 and Dimethoxytin(IV) Complexes: The Anatomy of the Alkylation Step Viewed from DFT Modeling

Kalhor, M. P., Chermette, H., & Ballivet‐Tkatchenko, D. (2019) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.9b05491 · Cited by 11

Towards a Holomorphic Density Functional Theory

Zarotiadis, R. A., Burton, H. G. A., & Thom, A. J. W. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.0c00822 · Cited by 11

Opportunities given by density functional theory in pathological calcifications

Tielens, F., Vekeman, J., Bazin, D. C., & Daudon, M. (2021) · Comptes Rendus Chimie · doi:10.5802/crchim.78 · Cited by 11

Adaptive Learning Framework in Prediction and Validation of Gibbs Free Energy for Inorganic Crystalline Solids

Yoon, J.-H., Choi, E., & Min, K. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.1c05292 · Cited by 11

Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study

Yao, Y., Zhang, Z., Fang, W., & Su, N. Q. (2022) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c02345 · Cited by 11

Activation of O-Electrophiles via Structural and Solvent Effects: S N 2@O Reaction of Cyclic Diacyl Peroxides with Enol Acetates

Андреевна, В. В., Gorlov, E. S., Shuingalieva, D. V., Kunitsyn, A. Y., Krivoshchapov, N. V., Medvedev, M. G., Alabugin, I. V., & Terent'ev, A. O. (2022) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.2c01634 · Cited by 11

Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent

Rufino, V. C., & Pliego, J. R. (2022) · Journal of Physical Organic Chemistry · doi:10.1002/poc.4467 · Cited by 11

A comprehensive benchmark investigation of quantum chemical methods for carbocations

de Oliveira, M. T., Alves, J. M. A., Vrech, N. L., Braga, A. A. C., & Barboza, C. A. (2022) · Physical Chemistry Chemical Physics · doi:10.1039/d2cp04603b · Cited by 11

Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis

Liang, W., Huang, J., Sun, J. L., Zhang, P., & Li, A. (2023) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1665 · Cited by 11

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

Ko, H.-Y., Andrade, M. F. C., Sparrow, Z. M., Zhang, J.-A., & DiStasio, R. A. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00827 · Cited by 11

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Ma, Y., Xiong, J., Zhang, P., Li, Y., Zhang, S., Wang, Z., Xu, L., Guo, H., Chen, K., & Wei, Y. (2023) · ACS ES&T Engineering · doi:10.1021/acsestengg.3c00208 · Cited by 11

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

Sahoo, S. J., Xu, Q., Lei, X., Staros, D. J., Iyer, G. R., Rubenstein, B. M., Suryanarayana, P., & Medford, A. J. (2024) · ChemPhysChem · doi:10.1002/cphc.202300688 · Cited by 11

A Theoretical Study on Au(I) Decorated Isomeric Triazine Complexes as a New Class of Hydrogen Storage Materials

Bag, A., Giri, S., Dhaiveegan, P., Anuvathani Nanotechnology Private Timited, Z. R., Jalgham, R. T. T., De, G. C., Ganguly, J., & Roymahapatra, G. (2024) · ES Energy & Environments · doi:10.30919/esee1115 · Cited by 11

Benchmark of Density Functional Theory in the Prediction of 13C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation

Ketzel, A. F., Li, X., Kaupp, M., Sun, H., & Schattenberg, C. J. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01407 · Cited by 11

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Bircher, M. P., López‐Tarifa, P., & Röthlisberger, U. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00897 · Cited by 11

Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

Grossi, J., Seidl, M., Gori‐Giorgi, P., & Giesbertz, K. J. H. (2019) · Physical Review A · doi:10.1103/physreva.99.052504 · Cited by 11

Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study

Pfletscher, M., Wysoglad, J., Gutmann, J. S., & Giese, M. (2019) · RSC Advances · doi:10.1039/c8ra09458f · Cited by 11

Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14

Yan, L., Liu, J., & Shao, J. (2019) · Molecular Physics · doi:10.1080/00268976.2019.1592256 · Cited by 11

A density functional theory study on the superacidity of sulfuric, fluorosulfuric, and triflic acid derivatives with two cyclopentadiene rings: ion pairs formation in the gas phase

Valadbeigi, Y., & Vianello, R. (2019) · Journal of Physical Organic Chemistry · doi:10.1002/poc.3995 · Cited by 11

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

Deraet, X., Woller, T. M., Lommel, R. V., Proft, F. D., Verniest, G., & Alonso, M. (2019) · ChemistryOpen · doi:10.1002/open.201900085 · Cited by 11

Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study

Cuesta, S. A., Mora, J. R., Zambrano, C. H., Torres, F. J., & Rincón, L. (2019) · Molecular Physics · doi:10.1080/00268976.2019.1705412 · Cited by 11

The bound state stability of the hydride ion in Hartree-Fock theory

Cox, H., Baskerville, A. L., Syrjanen, V. J. J., & Melgaard, M. (2020) · Advances in quantum chemistry · doi:10.1016/bs.aiq.2020.04.002 · Cited by 11

Theoretical Study on the Formation of Ni(PR3)(Aryl)F Complexes Observed in Ni-Catalyzed Decarbonylative C–C Coupling of Acyl Fluorides

Fehér, P. P., & Stirling, A. (2020) · Organometallics · doi:10.1021/acs.organomet.0c00387 · Cited by 11

The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?

Molteni, G., & Ponti, A. (2021) · Molecules · doi:10.3390/molecules26040928 · Cited by 11

In Search of an Efficient Complexing Agent for Oxalates and Phosphates: A Quantum Chemical Study

Vekeman, J., Torres, F. J., David, C., de Perre, E. V., Wissing, K. M., Letavernier, E., Bazin, D. C., Daudon, M., Pozdzik, A., & Tielens, F. (2021) · Nanomaterials · doi:10.3390/nano11071763 · Cited by 14

Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms

Zhang, X., Hu, Y.-F., Yuan, Y., Li, Q., Jiang, H., Yang, J., Lin, W., & Huang, H. (2022) · Molecular Physics · doi:10.1080/00268976.2022.2029964 · Cited by 11

Photochromism of a Spiropyran in Low-Temperature Matrices: Unprecedented Bidirectional Switching between a Merocyanine and an Allene Intermediate

Nunes, C. M., Pereira, N. A. M., & Fausto, R. (2022) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c01105 · Cited by 11

On the Coexistence of the Carbene⋯H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMe2, IiPr2, ItBu2, IMes2, IDipp2, IAd2; I = imidazol-2-ylidene) and Some Fundamental Proton Donors (HF, HCN, H2O, MeOH, NH3)

Jabłoński, M. (2022) · Molecules · doi:10.3390/molecules27175712 · Cited by 11

Characterization of Azirine and Its Structural Isomers

Dickerson, C. E., Bera, P. P., & Lee, T. J. (2018) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.8b07788 · Cited by 11

Direct evaluation of the force constant matrix in quantum Monte Carlo

Liu, Y., Andrews, B., & Conduit, G. J. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5070138 · Cited by 11

Adsorption properties of NH3, NO, and O2 molecules over the FeO (100) and oxygen-defected FeO (100) surfaces: a density functional theory study

Xie, C., Sun, Y., Zhu, B., Song, W., & Xu, M. (2020) · Molecular Physics · doi:10.1080/00268976.2020.1836413 · Cited by 11

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error CorrectionPreprint

Blau, S. M., Spotte‐Smith, E. W. C., Wood, B. M., Dwaraknath, S., & Persson, K. A. (2020) · ChemRxiv · doi:10.26434/chemrxiv.13076030.v1 · Cited by 11

Deciphering CO2 Adsorption Mechanisms at the Atomic Scale in Cellulose and Chitosan Aerogels

Pereira, D., Lourenço, M. A. O., Sardo, M., Silvestre, A. J. D., Marín-Montesinos, I., & Mafra, L. (2025) · ACS Applied Polymer Materials · doi:10.1021/acsapm.5c02075 · Cited by 10

Copper-Catalyzed Aromatic Fluorination of 2-(2-bromophenyl)pyridine via Cu(I)/Cu(III) Mechanism in Acetonitrile Solvent: Cluster-Continuum Free Energy Profile and Microkinetic Analysis

Pliego, J. R. (2022) · Molecular Catalysis · doi:10.1016/j.mcat.2022.112560 · Cited by 10

Rapid microwave synthesis of tetrahedral pyrazole/Co(II) complex: [N H···Cl] synthon, XRD/HSA-interactions, DFT/TD-DFT, physiochemical, antifungal, antibacterial, and POM bio-calculations

Titi, A., Badran, I., Dahmani, M., Messali, M., Touzani, R., Zarrouk, A. M., Garcia, Y., Al-Noaimi, M. Z., Suleiman, M. A. T., & Warad, I. (2023) · Journal of Molecular Structure · doi:10.1016/j.molstruc.2023.136297 · Cited by 10

Machine learning for accuracy in density functional approximations

Voss, J. (2024) · Journal of Computational Chemistry · doi:10.1002/jcc.27366 · Cited by 12

Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry

Wei, Y., Debnath, S., Weber, J. L., Mahajan, A., Reichman, D. R., & Friesner, R. A. (2024) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.4c02853 · Cited by 10

Sequential Selective Dissolution of Coinage Metals in Recyclable Ionic Media

Zupanc, A., Install, J., Weckman, T., Melander, M., Heikkilä, M., Kemell, M., Honkala, K., & Repo, T. (2024) · Angewandte Chemie International Edition · doi:10.1002/anie.202407147 · Cited by 10

Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT

Al-Otaibi, J. S., Mary, Y. S., Mary, Y. S., & Gamberini, M. C. (2024) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2024.114662 · Cited by 10

Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals

Wodyński, A., Glodny, K., & Kaupp, M. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01503 · Cited by 11

Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning

Karton, A. (2025) · Australian Journal of Chemistry · doi:10.1071/ch24130 · Cited by 10

Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer

Ettenhuber, P., Hansen, M. B., Poier, P. P., Shaik, I., Rasmussen, S. E., Madsen, N. K., Majland, M., Jensen, F., Olsen, L., & Zinner, N. T. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5c00022 · Cited by 15

Hyperparameter optimization and neural architecture search algorithms for graph Neural Networks in cheminformatics

Ebadi, A., Kaur, M., & Liu, Q. (2025) · Computational Materials Science · doi:10.1016/j.commatsci.2025.113904 · Cited by 12

Tuning the free energy of host–guest encapsulation by cosolvent

Nolten, M., Xia, K. T., Pezzotti, S., Schwaab, G. W., Bergman, R. G., Raymond, K. N., Toste, F. D., Head-Gordon, T. L., Li, W., & Havenith, M. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp00661a · Cited by 10

Metal mordant binding mechanisms in historical silk revealed by spectroscopic and computational analysis

Wang, X., Ma, D., Wei, Y., Gu, W., Wang, Y. F., Liu, B., Lei, Y., & Liang, S. (2025) · Dyes and Pigments · doi:10.1016/j.dyepig.2025.113093 · Cited by 10

Machine learning climbs the Jacob’s Ladder of optoelectronic properties

Grunert, M., Großmann, M., & Runge, E. (2025) · Nature Communications · doi:10.1038/s41467-025-63355-9 · Cited by 10

Multistate Density Functional Theory: Theory, Methods, and Applications

Lu, Y., & Gao, J. (2025) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.70043 · Cited by 10

Computational Study of the Thermodynamics of New Particle Formation Initiated by Complexes of H2SO4–H2O–NHx, CH3SO3H–H2O–NHx, and HO2–H2O–NHx

Burrell, E., Kar, T., & Hansen, J. C. (2019) · ACS Earth and Space Chemistry · doi:10.1021/acsearthspacechem.9b00120 · Cited by 10

High-performance carbon dioxide capture and storage by multi-functional sphingosine kinase inhibitors through a CO 2 -philic membrane

Hosseini, S. T., Raissi, ‪., & Pakdel, M. (2020) · New Journal of Chemistry · doi:10.1039/d0nj01231a · Cited by 10

Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons

Hodgson, M. J. P., Wetherell, J., & Fromager, E. (2021) · Physical Review A · doi:10.1103/physreva.103.012806 · Cited by 10

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

Madajczyk, K., Żuchowski, P. S., Brzęk, F., Rajchel, Ł., Kędziera, D., Modrzejewski, M., & Hapka, M. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0043793 · Cited by 10

Low temperature insights into the crystal and magnetic structure of a neutral radical ferromagnet

Robertson, C. M., Winter, S. M., Howard, J. A. K., Probert, M. R., & Oakley, R. T. (2021) · Chemical Communications · doi:10.1039/d1cc03842g · Cited by 10

Predicting pKa Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

Morency, M., Néron, S., Iftimie, R., & Wuest, J. D. (2021) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.1c01279 · Cited by 10

Stabilizing Role of Water Solvation on Anion−π Interactions in Proteins

Balamurugan, K., & Pisabarro, M. T. (2021) · ACS Omega · doi:10.1021/acsomega.1c03264 · Cited by 10

Potential reaction initiation points of polycyclic aromatic hydrocarbons

Reizer, E., & Fiser, B. (2022) · Arabian Journal of Chemistry · doi:10.1016/j.arabjc.2022.103839 · Cited by 10

Analysis of the relative stability of trigonal and tetrahedral boronate cyclic esters in terms of boronic acid and diol acidities and the strain release effect

Martínez‐Aguirre, M. A., Medrano, F., Ramírez‐Rave, S., & Yatsimirsky, A. K. (2022) · Journal of Physical Organic Chemistry · doi:10.1002/poc.4425 · Cited by 10

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal–Organic Framework

Chakraborty, R., Carsch, K. M., Jaramillo, D. E., Yabuuchi, Y., Furukawa, H., Long, J. R., & Head‐Gordon, M. (2022) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.2c02844 · Cited by 10

Energetics of carboxylic acid–pyridine heterosynthon revisited: A computational study of intermolecular hydrogen bond domination on phenylacetic acid–nicotinamide cocrystals

Kusuma, A. P., Soewandhi, S. N., Mauludın, R., Suendo, V., Kurniawan, F., Pamungkas, G., & Nugraha, Y. P. (2022) · Open Chemistry · doi:10.1515/chem-2022-0207 · Cited by 10

One-electron self-interaction error and its relationship to geometry and higher orbital occupation

Lonsdale, D. R., & Goerigk, L. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0129820 · Cited by 10

Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium Ion

Mackie, C. J., Lu, W., Liang, J., Kostko, O., Bandyopadhyay, B., Gupta, I., Ahmed, M., & Head‐Gordon, M. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c02230 · Cited by 10

Identifying Rashba–Dresselhaus splittings from first-principle calculations: A brief overview

Ghosh, S., & Chowdhury, J. (2023) · Modern Physics Letters B · doi:10.1142/s021798492330003x · Cited by 10

Computational modeling guided design of metal–organic frameworks for photocatalysis – a mini review

Yu, S., Wang, Q., Wang, J., Fang, C., Li, Y., Ge, J., & Fang, B. (2023) · Catalysis Science & Technology · doi:10.1039/d3cy00862b · Cited by 10

A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3–6)

D’Antoni, P., Medves, M., Toffoli, D., Fortunelli, A., Stener, M., & Visscher, L. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c05368 · Cited by 10

Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis

Oestereich, T., Tonner, R., & Westermayr, J. (2023) · Journal of Computational Chemistry · doi:10.1002/jcc.27244 · Cited by 10

Development of a more efficient catalyst for the redox-neutral organocatalytic mitsunobu reaction by DFT-guided catalyst design

Song, D., Zhang, C., Cheng, Y., Chen, L., Lin, J., Zheng, C., Liu, T., Ding, Y., Ling, F., & Zhong, W. (2023) · Green Synthesis and Catalysis · doi:10.1016/j.gresc.2023.11.002 · Cited by 10

Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning

Ricard, T. C., Zhu, X., & Iyengar, S. S. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00955 · Cited by 10

DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them

Chan, B. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c01060 · Cited by 10

Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Franzke, Y. J., Bruder, F., Gillhuber, S., Holzer, C., & Weigend, F. (2024) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c07093 · Cited by 10

Fermionic quantum turbulence: Pushing the limits of high-performance computing

Wlazłowski, G., Forbes, M. M., Sarkar, S. R., Andreas Marek, A., & Szpindler, M. (2024) · PNAS Nexus · doi:10.1093/pnasnexus/pgae160 · Cited by 10

Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation

Brütting, M., Bahmann, H., & Kümmel, S. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0204379 · Cited by 10

Understanding UV–Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study

Höfener, S., Günther, B. A. R., Harding, M. E., & Gade, L. H. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.8b12296 · Cited by 10

Substituent Effect on the Himbert Intramolecular Arene/Allene Diels–Alder Reaction: NBO Analysis and State Specific Dual Descriptors

Merzoud, L., Saal, A., Morell, C., & Chermette, H. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b08773 · Cited by 10

Au2Si20: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si5 pentagons and reinforced by strong Au−Si interactions and aromaticity

Lu, S., Wu, L.-S., Yin, B.-H., Lin, F., & Chao, M. (2019) · Molecular Physics · doi:10.1080/00268976.2019.1692152 · Cited by 10

MC6Li6 (M = Li, Na and K): a new series of aromatic superalkalis

Srivastava, A. K. (2020) · Molecular Physics · doi:10.1080/00268976.2020.1730991 · Cited by 10

Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation

Yeh, S.-H., Manjanath, A., Cheng, Y., Chai, J., & Hsu, C. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5140243 · Cited by 10

Microscopic derivation of density functional theory for superfluid systems based on effective action formalism

Yokota, T., Kasuya, H., Yoshida, K., & Kunihiro, T. (2020) · Progress of Theoretical and Experimental Physics · doi:10.1093/ptep/ptaa173 · Cited by 10

SEMICLASSICS: THE HIDDEN THEORY BEHIND THE SUCCESS OF DFT

Okun, P., & Burke, K. (2023) · Lecture notes series, Institute For Mathematical Sciences · doi:10.1142/9789811272158_0007 · Cited by 10

Development of new dinuclear Fe( iii ) coordination compounds with in vitro nanomolar antitrypanosomal activity

Moreira, F. F., Portes, J. D. A., Azeredo, N. F. B., Fernandes, C., Horn, A., Santiago, C. P., Segat, B. B., Caramori, G. F., Madureira, L., Sánchez, D. R., et al. (2021) · Dalton Transactions · doi:10.1039/d1dt01048d · Cited by 10

Modelling of Low‐dimensional Functional Nanomaterials

Zhou, K., Liu, B., Cai, Y., Dmitriev, S. V., & Li, S. (2022) · physica status solidi (RRL) - Rapid Research Letters · doi:10.1002/pssr.202100654 · Cited by 10

Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework

Yeh, S.-H., Yang, W., & Hsu, C. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0087012 · Cited by 10

Approximate functionals in hypercomplex Kohn–Sham theory

Su, N. Q. (2022) · Electronic Structure · doi:10.1088/2516-1075/ac5756 · Cited by 10

Tetrathiafulvalene Derivatives as Hole-Transporting Materials in Perovskite Solar Cell

Krishnan, S., & Senthilkumar, K. (2022) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c01631 · Cited by 10

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

Vysotskiy, V. P., Torbjörnsson, M., Jiang, H., Larsson, E. D., Cao, L., Ryde, U., Zhai, H., Lee, S., & Chan, G. K. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0152611 · Cited by 10

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations

Bircher, M. P., & Röthlisberger, U. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b01620 · Cited by 10

The importance of exact exchange—A methodological investigation of NO reduction in heme–copper oxidases

Blomberg, M. R. A. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0035634 · Cited by 10

Benchmarking density functional theory methods for modelling cationic metal–argon complexes

Delgado-Callico, L., Ferrari, P., Bakker, J. M., Baletto, F., & Janssens, E. (2021) · Theoretical Chemistry Accounts · doi:10.1007/s00214-021-02734-z · Cited by 10

Large Language Models are Catalyzing Chemistry EducationPreprint

Du, Y., Duan, C., Bran, A. M., Sotnikova, A., Qu, Y., Kulik, H. J., Bosselut, A., Xu, J., & Schwaller, P. (2024) · ChemRxiv · doi:10.26434/chemrxiv-2024-h722v · Cited by 10

Evaluating the impact of Hartree–Fock exact exchange on the performance of global hybrid functionals for the vertical excited-state energies of fused-ring electron acceptors using TD-DFT

Ali, A., Farid, T., Rafiq, M. I., Zhou, B., & Tang, W. (2022) · Physical Chemistry Chemical Physics · doi:10.1039/d2cp02228a · Cited by 9

Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions

Karton, A. (2023) · Elsevier eBooks · doi:10.1016/b978-0-12-821978-2.00129-x · Cited by 10

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

Goerigk, L., & Grimme, S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02984j · Cited by 2,036

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Mardirossian, N., & Head‐Gordon, M. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4952647 · Cited by 1,348

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

Mardirossian, N., & Head‐Gordon, M. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4907719 · Cited by 446

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

Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 756

Designing and assessing density functionals

Mardirossian, N. (2016) · eScholarship (California Digital Library)