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

Investigations into the flotation of molybdenite in the presence of chalcopyrite using (3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate acid as a novel selective depressant: An experimental and theoretical perspective

Mweene, L., Khanal, G. P., Kawala, J., & Subramanian, S. (2022) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2022.120661 · Cited by 20

Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory

Lu, Y., Zhao, R., Zhang, J., Liu, M., & Gao, J. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00908 · Cited by 20

Hydroxide Chemoselectivity Changes with Water Microsolvation

Willdorf‐Cohen, S., Kaushansky, A., Dekel, D. R., & Diesendruck, C. E. (2022) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.2c02637 · Cited by 20

First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO2

Mathur, R., Muniz, M. C., Yue, S., Car, R., & Panagiotopoulos, A. Z. (2023) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.3c00610 · Cited by 20

Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether

Lin, F., Petrović, P. V., Ho-Yin, T. S. E., Erythropel, H. C., Lam, J. C., & Anastas, P. T. (2023) · Green Chemistry · doi:10.1039/d3gc01814h · Cited by 20

Density functional theory and quantum mechanics studies of 2D carbon nanostructures (graphene and graphene oxide) for Lenalidomide anticancer drug delivery

Бериша, А. (2023) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2023.114371 · Cited by 20

Exact exchange-like electric response from a meta-generalized gradient approximation: A semilocal realization of ultranonlocality

Aschebrock, T., Lebeda, T., Brütting, M., Richter, R., Schelter, I., & Kümmel, S. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0173776 · Cited by 20

A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials

Hoffman, A. E. J., Temmerman, W., Campbell, E., Damin, A., Lezcano‐González, I., Beale, A. M., Bordiga, S., Hofkens, J., & Speybroeck, V. V. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00942 · Cited by 23

Limiting factors in the accuracy of DFT calculation for redox potentials

Chan, B. (2024) · Journal of Computational Chemistry · doi:10.1002/jcc.27320 · Cited by 20

Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations

Fischer, M., & Brauer, J. (2024) · ChemistryOpen · doi:10.1002/open.202300273 · Cited by 20

High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients

Stocks, R., Palethorpe, E., & Barca, G. M. J. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c01424 · Cited by 20

The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions

Ramos, S. A., Mueller, L. J., & Beran, G. J. O. (2024) · Faraday Discussions · doi:10.1039/d4fd00072b · Cited by 20

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

Stocks, R., Vallejo, J. L. G., Yu, F., Snowdon, C., Palethorpe, E., Jakub Kurzak, A., Bykov, D., & Barca, G. M. J. (2024) · International Conference for High Performance Computing, Networking, Storage and Analysis (SC) · doi:10.1109/sc41406.2024.00015 · Cited by 20

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

Chen, Z., Zheng, J., Truhlar, D. G., & Yang, Y. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01521 · Cited by 20

Photoionization and photofragmentation of singly charged positive and negative Sc 3 N @ C 80 endohedral fullerene ions

Müller, A., Martins, M., Kilcoyne, A. L. D., Phaneuf, R. A., Hellhund, J., Borovik, A., Holste, K., Bari, S., Buhr, T., Klumpp, S., et al. (2019) · Physical Review A · doi:10.1103/physreva.99.063401 · Cited by 20

Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes

Stauch, T., Chakraborty, R., & Head‐Gordon, M. (2019) · ChemPhysChem · doi:10.1002/cphc.201900853 · Cited by 20

Embedded, graph‐theoretically defined many‐body approximations for wavefunction‐in‐DFT and DFT‐in‐DFT : Applications to gas‐ and condensed‐phase ab initio molecular dynamics, and potential surfaces for quantum nuclear effects

Ricard, T. C., Kumar, A., & Iyengar, S. S. (2020) · International Journal of Quantum Chemistry · doi:10.1002/qua.26244 · Cited by 20

Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst

Witzke, R. J., Hait, D., Chakarawet, K., Head‐Gordon, M., & Tilley, T. D. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c01828 · Cited by 20

Effect of substituents and promoters on the Diels–Alder cycloaddition reaction in the biorenewable synthesis of trimellitic acid

Khan, T. S., Gupta, S., Ahmad, M., Alam, M. I., & Haider, M. A. (2020) · RSC Advances · doi:10.1039/d0ra04318d · Cited by 20

A Fragmentation-Based Graph Embedding Framework for QM/ML

Collins, E. M., & Raghavachari, K. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.1c06152 · Cited by 22

Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

Tavadze, P., Boucher, R., Avendaño-Franco, G., Kocan, K. X., Singh, S., Dovale-Farelo, V., Ibarra-Hernández, W., Johnson, M. B., Mebane, D. S., & Romero, A. H. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00651-0 · Cited by 20

Optimizing the Solvent Reorganization Free Energy by Metal Substitution for Nanocage Catalysis

Li, W., Hao, H., & Head-Gordon, T. L. (2022) · ACS Catalysis · doi:10.1021/acscatal.1c05980 · Cited by 20

AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale

Anstine, D. M., Zhao, Q., Zubatyuk, R. I., Zhang, S., Singla, V., Nikitin, F., Savoie, B. M., & Isayev, O. (2026) · Science Advances · doi:10.26434/chemrxiv-2025-hpdmg · Cited by 21

Decoding the Nested, Multicycle Mechanism of Ni-Catalyzed Redox-Neutral Cross-Coupling through Temperature Scanning Reaction Calorimetry

Cagan, D. A., Péter, Á., Vokits, B., Chan, M., Baran, P. S., & Blackmond, D. G. (2025) · Journal of the American Chemical Society · doi:10.1021/jacs.5c15506 · Cited by 20

Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligands

Wang, Y., Murlidaran, S., & Pearlman, D. A. (2021) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-021-00412-7 · Cited by 19

Improved Lieb–Oxford bound on the indirect and exchange energies

Mathieu Lewin, B., Lieb, É. H., & Seiringer, R. (2022) · Letters in Mathematical Physics · doi:10.1007/s11005-022-01584-5 · Cited by 19

A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals

Grotjahn, R., & Kaupp, M. (2022) · Israel Journal of Chemistry · doi:10.1002/ijch.202200021 · Cited by 19

The hitchhiker's guide to dynamic ion–solvent clustering: applications in differential ion mobility spectrometry

Ieritano, C., & Hopkins, W. S. (2022) · Physical Chemistry Chemical Physics · doi:10.1039/d2cp02540j · Cited by 19

Characterization of the binding interaction between atrazine and human serum albumin: Fluorescence spectroscopy, molecular dynamics and quantum biochemistry

França, V. L. B., Amaral, J. L., Martins, Y. A., Caetano, E. W. S., Brunaldi, K., & Freire, V. N. (2022) · Chemico-Biological Interactions · doi:10.1016/j.cbi.2022.110130 · Cited by 19

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo

Otis, L., & Neuscamman, E. (2023) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1659 · Cited by 19

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules

Plett, C., Grimme, S., & Hansen, A. (2023) · Journal of Computational Chemistry · doi:10.1002/jcc.27248 · Cited by 19

Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction

Kelly, H. R., Sreekumar, S., Manee, V., Cuomo, A. E., Newhouse, T. R., Batista, V. S., & Buono, F. G. (2024) · ACS Catalysis · doi:10.1021/acscatal.3c06230 · Cited by 19

Novel sulphonamide-azaheterocycle conjugates and their anti-cancer, anti-inflammatory, anti-diabetic, anti-angiogenesis activity and molecular docking studies

Patil, P. V., Nerlekar, N., Rathod, S., Mhaldar, P. M., Najm, T., Bansode, P. A., Jadhav, J. S., Dandge, P. B., Choudhari, P. B., Pore, D. M., et al. (2024) · Results in Chemistry · doi:10.1016/j.rechem.2024.101476 · Cited by 19

Exploring odd-even sensitivity in m.OnO.m liquid crystal compounds: A comprehensive study using DFT analysis

Chakraborty, A., Bhattacharjee, D., & Bhattacharjee, A. (2024) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2024.124800 · Cited by 19

Ab initio dispersion potentials based on physics-based functional forms with machine learning

Villot, C., & Lao, K. U. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0204064 · Cited by 19

Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks

Spiekermann, K., Dong, X., Menon, A., Green, W. H., Pfeifle, M., Sandfort, F., Welz, O., & Bergeler, M. (2024) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.4c04121 · Cited by 20

Organic superalkalis with closed-shell structure and aromaticity

Srivastava, A. K. (2018) · Molecular Physics · doi:10.1080/00268976.2018.1438678 · Cited by 19

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

Sciortino, G., Lihi, N., Czine, T., Maréchal, J., Lledós, A., & Garribba, E. (2018) · International Journal of Quantum Chemistry · doi:10.1002/qua.25655 · Cited by 19

Density functional theory

Sun, J., Furness, J. W., & Zhang, Y. (2018) · Elsevier eBooks · doi:10.1016/b978-0-12-813651-5.00004-8 · Cited by 19

Combined Computational and Experimental Study on the Influence of Surface Chemistry of Carbon-Based Electrodes on Electrode–Electrolyte Interactions in Supercapacitors

Schweizer, S., Landwehr, J., Etzold, B. J. M., Meißner, R. H., Amkreutz, M., Schiffels, P., & Hill, J. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b07617 · Cited by 19

Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules

Tsybizova, A., Fritsche, L., Gorbachev, V. M., Miloglyadova, L., & Chen, P. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5124227 · Cited by 19

Methods to generate reference total and Pauli kinetic potentials

Śmiga, S., Siecińska, S., & Fabiano, E. S. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.165144 · Cited by 19

Chemical Bonding: The Journey from Miniature Hooks to Density Functional Theory

Constable, E. C., & Housecroft, C. E. (2020) · Molecules · doi:10.3390/molecules25112623 · Cited by 19

Synthesis and thermal properties of magnetite nano structures and DFT analysis of Fe3O4 cluster as its smallest representative unit*

Pekdur, Ö. S., Yildirim, S. O., & Büyükmumcu, Z. (2020) · Journal of Molecular Structure · doi:10.1016/j.molstruc.2020.128895 · Cited by 19

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Tada, K., Yamanaka, S., Kawakami, T., Kitagawa, Y., Okumura, M., Yamaguchi, K., & Tanaka, S. (2020) · Chemical Physics Letters · doi:10.1016/j.cplett.2020.138291 · Cited by 19

A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

Zhang, Q., Khetan, A., & Er, S. (2021) · Scientific Reports · doi:10.1038/s41598-021-83605-2 · Cited by 19

DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations

Blaško, M., Pašteka, L. F., & Urban, M. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.1c04793 · Cited by 19

Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)‐Cyclobutadiene Complex

Wong, Z. R., Schramm, T. K., Loipersberger, M., Head‐Gordon, M., & Toste, F. D. (2022) · Angewandte Chemie International Edition · doi:10.1002/anie.202202019 · Cited by 19

Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters

Debnath, S., Sengupta, A., & Raghavachari, K. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b01478 · Cited by 19

AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Gervasoni, S. I., Malloci, G., Bosin, A., Vargiu, A. V., Zgurskaya, H. I., & Ruggerone, P. (2022) · Scientific Data · doi:10.1038/s41597-022-01261-1 · Cited by 19

Computational insights into PAN-based carbon fiber advancements: Simulation techniques, microstructural-property relationship, and future directions

Malik, H., He, J., Zhang, H., Liu, Y., & Yu, J. (2025) · International Materials Reviews · doi:10.1177/09506608251337725 · Cited by 18

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Mielczarek, D. C., Saidi, C. N., Paricaud, P., & Catoire, L. (2019) · Journal of Computational Chemistry · doi:10.1002/jcc.25763 · Cited by 18

Diels–Alder reaction of β-fluoro-β-nitrostyrenes with cyclic dienes

Ponomarev, S. A., Larkovich, R. V., Aldoshin, A. S., Tabolin, A. A., Ioffe, S. L., Groß, J., Opatz, T., & Nenajdenko, V. G. (2021) · Beilstein Journal of Organic Chemistry · doi:10.3762/bjoc.17.27 · Cited by 18

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Maier, T. M., Ikabata, Y., & Nakai, H. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0047628 · Cited by 18

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands

Duan, C., Ladera, A., Liu, J. C. L., Taylor, M. G., Ariyarathna, I. R., & Kulik, H. J. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00468 · Cited by 18

Implementation of self-consistent MGGA functionals in augmented plane wave based methods

Doumont, J., Tran, F., & Blaha, P. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.195138 · Cited by 18

Asymmetric Metal‐Templated Route to Amino Acids with 3‐Spiropyrrolidine Oxindole Core via a 1,3‐Dipolar Addition of Azomethine Ylides to a Chiral Dehydroalanine Ni(II) Complex

Gugkaeva, Z. T., Panova, M. V., Smol’yakov, A. F., Medvedev, M. G., Tsaloev, A. T., Godovikov, I. A., Maleev, V. I., & Larionov, V. A. (2022) · Advanced Synthesis & Catalysis · doi:10.1002/adsc.202200446 · Cited by 18

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions

Kosar, N., Ayub, K., Gilani, M. A., Muhammad, S., & Mahmood, T. (2022) · ACS Omega · doi:10.1021/acsomega.2c01331 · Cited by 18

Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules

Domagała, M., Jabłoński, M., Dubis, A. T., Zabel, M., Pfitzner, A., & Palusiak, M. (2022) · International Journal of Molecular Sciences · doi:10.3390/ijms232314719 · Cited by 18

Seven useful questions in density functional theory

Crisostomo, S., Pederson, R. D., Kozlowski, J., Kalita, B., Cancio, A. C., Datchev, K. R., Wasserman, A., Song, S., & Burke, K. (2023) · Letters in Mathematical Physics · doi:10.1007/s11005-023-01665-z · Cited by 19

Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

Harb, H., Elliott, S. N., Ward, L. T., Foster, I. T., Klippenstein, S. J., Curtiss, L. A., & Assary, R. S. (2023) · Digital Discovery · doi:10.1039/d3dd00123g · Cited by 20

The relationship between the tyrosine residue 850–830 cm−1 Raman doublet intensity ratio and the aromatic side chain χ1 torsion angle

Hernández, B., Coïc, Y., Kruglik, S. G., Sánchez‐Cortés, S., & Ghomi, M. (2023) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2023.123681 · Cited by 18

Investigation of Anionic Metal–Organic Frameworks with Extra-Framework Cations for Room Temperature Hydrogen Storage

Pham, T. D., Sengupta, D., Farha, O. K., & Snurr, R. Q. (2024) · Chemistry of Materials · doi:10.1021/acs.chemmater.4c00126 · Cited by 18

Antibacterial [Zn(nicotinamide)2Cl2] complex for the treatment of skin conditions: An experimental-theoretical study of physicochemical, microbiological and in silico pharmacokinetic properties

Neto, J. G. D. O., Rodrigues, J. A. O., Viana, J. R., Barros, J. D. S., Lage, M. R., de Sousa, F. F., Dutra, R. P., Souto, E. B., & dos Santos, A. O. (2024) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2024.124846 · Cited by 18

Dichloro-bis(theophylline)-copper(II) complex: Characterization of the physicochemical, computational pharmacokinetics, molecular docking, and cytotoxicity as potential antitumoral medicine

Neto, J. G. D. O., Viana, J. R., Júnior, M. V. S., Queiroz, L. H. S., Reis, A. S., Lage, M. R., Souto, E. B., de Sousa, F. F., & dos Santos, A. O. (2024) · Polyhedron · doi:10.1016/j.poly.2024.117234 · Cited by 18

Glyphosate binding and speciation at the water-goethite interface: A surface complexation model consistent with IR spectroscopy and MO/DFT.

Geysels, B., Hiemstra, T., Groenenberg, J., & Comans, R. N. J. (2024) · Water Research · doi:10.1016/j.watres.2024.123031 · Cited by 16

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Bowling, P. E., Broderick, D. R., & Herbert, J. M. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01429 · Cited by 18

Unraveling the structure–property relationships in fluorescent phenylhydrazones: the role of substituents and molecular interactions

Sobczak, P., Sierański, T., Świa̧tkowski, M., Trzęsowska‐Kruszyńska, A., & Kolińska, J. (2025) · RSC Advances · doi:10.1039/d4ra07856j · Cited by 18

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

Bauer, C. A., Schneider, G., & Göller, A. H. (2018) · Molecular Informatics · doi:10.1002/minf.201800115 · Cited by 18

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

Gräf, D., Beuerle, M., & Ochsenfeld, C. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00444 · Cited by 18

Unraveling the regioselectivity of odd electron halogen bond formation using electrophilicity index and chemical hardness parameters

Bandyopadhyay, P., Ray, S., & Seikh, M. M. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp05374c · Cited by 18

An efficient hybrid scheme for time dependent density functional theory

Medves, M., Sementa, L., Toffoli, D., Fronzoni, G., Fortunelli, A., & Stener, M. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005954 · Cited by 18

Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities

Grotjahn, R., Lauter, G. J., Haasler, M., & Kaupp, M. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c06939 · Cited by 18

Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules

Roy, T. K., & Gerber, R. B. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.0c00725 · Cited by 18

Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction

Grossman, E. F., Daramola, D. A., & Botte, G. G. (2021) · ChemistryOpen · doi:10.1002/open.202000158 · Cited by 18

A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde

Nacereddine, A. K., Merzoud, L., Morell, C., & Chermette, H. (2021) · Journal of Computational Chemistry · doi:10.1002/jcc.26547 · Cited by 18

Computational Chemistry in the Undergraduate Classroom – Pedagogical Considerations and Teaching Challenges

Tuvi‐Arad, I. (2021) · Israel Journal of Chemistry · doi:10.1002/ijch.202100042 · Cited by 18

Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

Ballesteros, F., & Lao, K. U. (2021) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.1c00765 · Cited by 18

Diphenylacetylene hydrogenation on a PdAg /Al 2 O 3 single-atom catalyst: an experimental and DFT study

Рассолов, А. В., Криворученко, Д. С., Medvedev, M. G., Mashkovsky, I. S., Stakheev, A. Y., & Svitanko, I. V. (2017) · Mendeleev Communications · doi:10.1016/j.mencom.2017.11.026 · Cited by 18

Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules

Chołuj, M., Kozłowska, J., & Bartkowiak, W. (2018) · International Journal of Quantum Chemistry · doi:10.1002/qua.25666 · Cited by 18

The electronic structure of ionic liquids based on the TFSI anion: A gas phase UPS and DFT study

Kuusik, I., Kook, M., Pärna, R., Kivimäki, A., Käämbre, T., Reisberg, L., Kikas, A., & Kisand, V. (2019) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2019.111580 · Cited by 18

Porphyrins: Electronic Structure and Ultraviolet/Visible Absorption Spectroscopy

Simpson, M. C., & Novikova, N. I. (2022) · Wiley eBooks · doi:10.1002/9781119129301.ch11 · Cited by 18

Multi-Binding Sites United in Covalent-Organic Frameworks (MSUCOF) for H 2 Storage and Delivery at Room Temperature

Djokic, M., & Mendoza-Cortés, J. L. (2023) · Energy & Fuels · doi:10.1021/acs.energyfuels.3c04075 · Cited by 17

Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride

Minaeva, V. A., Karaush‐Karmazin, N., Panchenko, A. A., Heleveria, D. N., & Minaev, B. F. (2021) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2021.113455 · Cited by 17

Machine Learning Prediction of the Exfoliation Energies of Two-Dimension Materials via Data-Driven Approach

Wan, Z., & Wang, Q. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.1c03335 · Cited by 17

An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks

Lee, J., Hyldgaard, P., & Neaton, J. B. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0084539 · Cited by 17

Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO 2 Reduction Catalyzed by an Iron–Terpyridine Complex

Loipersberger, M., Derrick, J. S., Chang, C. J., & Head‐Gordon, M. (2022) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.2c00279 · Cited by 17

An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction

Drago, V. N., Dajnowicz, S., Parks, J. M., Blakeley, M. P., Keen, D. A., Coquelle, N., Weiss, K. L., Gerlits, O. O., Kovalevsky, A. Y., & Mueser, T. C. (2022) · Chemical Science · doi:10.1039/d2sc02285k · Cited by 17

Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations

Sancho-Garcı́a, J. C., Brémond, É. A. G., Pérez-Jiménez, Á. J., Ciofini, I., & Adamo, C. (2022) · Electronic Structure · doi:10.1088/2516-1075/ac9942 · Cited by 17

Density-functional theory vs density-functional fits: The best of both

Becke, A. D. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0128996 · Cited by 17

Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory

Loipersberger, M., Malone, F. D., Welden, A. R., Parrish, R. M., Fox, T., Degroote, M., Kyoseva, E. S., Moll, N., Santagati, R., & Streif, M. (2023) · Chemical Science · doi:10.1039/d2sc05896k · Cited by 17

Substituent Effects on Torsional Strain in Cyclopentene Derivatives: A Computational Study

Coia, B. M., Hudson, L. A., Specht, A. J., & Kennemur, J. G. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c02267 · Cited by 17

Even Faster Exact Exchange for Solids via Tensor Hypercontraction

Rettig, A., Lee, J., & Head‐Gordon, M. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00407 · Cited by 17

Reference Vertical Excitation Energies for Transition Metal Compounds

Jacquemin, D., Kossoski, F., Gam, F., Boggio‐Pasqua, M., & Loos, P. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c01080 · Cited by 17

Local Second-Order Møller–Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment

Wang, Z., Aldossary, A., Shi, T., Liu, Y., Li, X. S., & Head‐Gordon, M. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00744 · Cited by 17

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

Debnath, S., Neufeld, V. A., Jacobson, L. D., Rudshteyn, B., Weber, J. L., Berkelbach, T. C., & Friesner, R. A. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c04369 · Cited by 17

Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure

Cartier, N. G., & Giesbertz, K. J. H. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00118 · Cited by 17

Acceleration without Disruption: DFT Software as a Service

Ju, F., Wei, X., Lin, H., Jenkins, A. J., Xia, L., Zhang, J., Zhu, J., Yang, H., Shao, B., Dai, P., et al. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00940 · Cited by 17

Theoretical study of the mechanism of 2,5-diketopiperazine formation during pyrolysis of proline

Cervantes, C., Mora, J. R., Rincón, L., & Rodríguez, V. (2019) · Molecular Physics · doi:10.1080/00268976.2019.1594422 · Cited by 17

Metalated azolo[1,2,4]triazines. II. Generation, C(4)-substituent dependent stability and electrophile trapping of 7-lithiopyrazolo[5,1-c][1,2,4]triazines

Ivanov, S. M., Дмитриенко, А. О., Medvedev, M. G., & Mironovich, L. M. (2019) · Journal of Organometallic Chemistry · doi:10.1016/j.jorganchem.2019.06.009 · Cited by 17

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)