Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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

Chemistry with ADF

te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152

Theoretical surface science and catalysis—calculations and concepts

Hammer, B., & Nørskov, J. K. (2000) · Advances in Catalysis · doi:10.1016/s0360-0564(02)45013-4 · Cited by 3,972

Why gold is the noblest of all the metals

Hammer, B., & Norskov, J. K. (1995) · Nature · doi:10.1038/376238a0 · Cited by 3,935

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces

Chen, C., Kang, Y., Huo, Z., Zhu, Z., Huang, W., Xin, H. L., Snyder, J. D., Li, D., Herron, J. A., Mavrikakis, M., et al. (2014) · Science · doi:10.1126/science.1249061 · Cited by 2,765

The surface energy of metals

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An Evaluation of Harmonic Vibrational Frequency Scale Factors

Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735

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

Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307

Platinum single-atom and cluster catalysis of the hydrogen evolution reaction

Cheng, N., Stambula, S., Wang, D., Banis, M. N., Liu, J., Riese, A., Xiao, B., Li, R., Sham, T.-K., Liu, L.-M., et al. (2016) · Nature Communications · doi:10.1038/ncomms13638 · Cited by 2,072

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto, F., & Ferrando, R. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.371 · Cited by 1,811

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667

Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C-C coupling over fluorine-modified copper

Ma, W., Xie, S., Liu, T., Fan, Q., Ye, J., Sun, F., Jiang, Z., Zhang, Q., Cheng, J., & Wang, Y. (2020) · Nature Catalysis · doi:10.1038/s41929-020-0450-0 · Cited by 1,468

From DFT to machine learning: recent approaches to materials science–a review

Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852

The role of adsorbed hydroxide in hydrogen evolution reaction kinetics on modified platinum

McCrum, I. T., & Koper, M. T. M. (2020) · Nature Energy · doi:10.1038/s41560-020-00710-8 · Cited by 818

Machine learning unifies the modeling of materials and molecules

Bartók, A. P., De, S., Poelking, C., Bernstein, N., Kermode, J. R., Csányi, G., & Ceriotti, M. (2017) · Science Advances · doi:10.1126/sciadv.1701816 · Cited by 764

All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry

Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712

Untitled work

(2020) · doi:10.1038/s41467-020-19277-9 · Cited by 690

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652

Selenide‐Based Electrocatalysts and Scaffolds for Water Oxidation Applications

Xia, C., Jiang, Q., Zhao, C., Hedhili, M. N., & Alshareef, H. N. (2016) · Advanced Materials · doi:10.1002/adma.201503906 · Cited by 614

Subnanometer high-entropy alloy nanowires enable remarkable hydrogen oxidation catalysis

Zhan, C., Xu, Y., Bu, L., Zhu, H., Feng, Y., Yang, T., Zhang, Y., Yang, Z., Huang, B., Shao, Q., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-26425-2 · Cited by 486

Searching for Highly Active Catalysts for Hydrogen Evolution Reaction Based on O-Terminated MXenes through a Simple Descriptor

Ling, C., Shi, L., Ouyang, Y., & Wang, J. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b03972 · Cited by 355

First-principles study of Li ion diffusion inLiFePO4

Ouyang, C., Shi, S., Wang, Z., Huang, X., & Chen, L. (2004) · Physical Review B · doi:10.1103/physrevb.69.104303 · Cited by 297

Electrocatalytic Oxidation of Ammonia on Transition-Metal Surfaces: A First-Principles Study

Herron, J. A., Ferrin, P., & Mavrikakis, M. (2015) · The Journal of Physical Chemistry C · doi:10.1021/jp512981f · Cited by 291

Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel

Ouyang, C. Y., Zhong, Z. Y., & Lei, M. S. (2007) · Electrochemistry Communications · doi:10.1016/j.elecom.2007.01.013 · Cited by 282

“Ab initio” synthesis of zeolites for preestablished catalytic reactions

Gallego, E. M., Portilla, M. T., Paris, C., León-Escamilla, A., Boronat, M., Moliner, M., & Corma, A. (2017) · Science · doi:10.1126/science.aal0121 · Cited by 253

Elucidating Hydrogen Oxidation/Evolution Kinetics in Base and Acid by Enhanced Activities at the Optimized Pt Shell Thickness on the Ru Core

Elbert, K., Hu, J., Ma, Z., Zhang, Y., Chen, G., An, W., Liu, P., Isaacs, H. S., Adzic, R. R., & Wang, J. X. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b01670 · Cited by 241

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

Keith, J. A., Jerkiewicz, G., & Jacob, T. (2010) · ChemPhysChem · doi:10.1002/cphc.201000286 · Cited by 233

Ordered bilayer ruthenium–platinum core-shell nanoparticles as carbon monoxide-tolerant fuel cell catalysts

Hsieh, Y.-C., Zhang, Y., Su, D., Volkov, V., Si, R., Wu, L., Zhu, Y., An, W., Liu, P., He, P., et al. (2013) · Nature Communications · doi:10.1038/ncomms3466 · Cited by 229

Nanoscale Alloying, Phase-Segregation, and Core−Shell Evolution of Gold−Platinum Nanoparticles and Their Electrocatalytic Effect on Oxygen Reduction Reaction

Wanjala, B. N., Luo, J., Loukrakpam, R., Fang, B., Mott, D., Njoki, P. N., Engelhard, M., Naslund, H. R., Wu, J. K., Wang, L., et al. (2010) · Chemistry of Materials · doi:10.1021/cm101109e · Cited by 226

Bayesian Error Estimation in Density-Functional Theory

Mortensen, J. J., Kaasbjerg, K., Frederiksen, S. L., Nørskov, J. K., Sethna, J. P., & Jacobsen, K. W. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.216401 · Cited by 208

Lewis Acido-Basic Interactions between CO 2 and MgO Surface: DFT and DRIFT Approaches

Cornu, D., Guesmi, H., Krafft, J.-M., & Lauron-Pernot, H. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp211171t · Cited by 203

Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether

Carr, R. T., Neurock, M., & Iglesia, E. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2010.11.017 · Cited by 203

Theoretical Study of the Adsorption and Dissociation of Oxygen on Pt(111) in the Presence of Homogeneous Electric Fields

Hyman, M. P., & Medlin, J. W. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp045155y · Cited by 150

Bayesian ensemble approach to error estimation of interatomic potentials.

Frederiksen, S. L., Jacobsen, K. W., Brown, K. S., & Sethna, J. P. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.165501 · Cited by 143

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

Freitag, L., Knecht, S., Angeli, C., & Reiher, M. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00778 · Cited by 119

Embedded-atom-method tantalum potential developed by the force-matching method

Li, Y., Siegel, D. J., Adams, J. B., & Liu, X.-Y. (2003) · Physical Review B · doi:10.1103/physrevb.67.125101 · Cited by 118

Theoretical Study of Electrochemical Processes on Pt–Ni Alloys

Matanović, I., Garzon, F. H., & Henson, N. J. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp111930w · Cited by 92

Atomically dispersed ruthenium in carbon aerogels as effective catalysts for pH-universal hydrogen evolution reaction

He, T., Song, Y., Chen, Y., Song, X., Lu, B., Liu, Q., Liu, H., Zhang, Y., Ouyang, X., & Chen, S. (2022) · Chemical Engineering Journal · doi:10.1016/j.cej.2022.136337 · Cited by 66

Cold-plasma technique enabled supported Pt single atoms with tunable coordination for hydrogen evolution reaction

Li, J., Zhou, Y., Tang, W., Zheng, J., Gao, X., Wang, N., Chen, X., Wei, M., Xiao, X., & Chu, W. (2021) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2020.119861 · Cited by 65

Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

Stoyanov, S. R., Gusarov, S., Kuznicki, S. M., & Kovalenko, A. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp075688h · Cited by 61

Theoretical study of hydrogenation of the doubly aromatic B 7 − cluster

Alexandrova, A. N., Koyle, E., & Boldyrev, A. I. (2006) · Journal of Molecular Modeling · doi:10.1007/s00894-005-0035-5 · Cited by 52

Tuning the electrical transport properties of multilayered molybdenum disulfide nanosheets by intercalating phosphorus

Ye, L., Chen, S., Li, W., Pi, M., Wu, T., & Zhang, D. (2015) · The Journal of Physical Chemistry C · doi:10.1021/jp5128018 · Cited by 47

Pristine‐Graphene‐Supported Nitrogen‐Doped Carbon Self‐Assembled from Glucaminium‐Based Ionic Liquids as Metal‐Free Catalyst for Oxygen Evolution

Zhao, M., Li, T., Jia, L., Li, H., Yuan, W., & Li, C. M. (2019) · ChemSusChem · doi:10.1002/cssc.201901961 · Cited by 45

Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles

Duan, C., Chen, S., Taylor, M. G., Liu, F., & Kulik, H. J. (2021) · Chemical Science · doi:10.1039/d1sc03701c · Cited by 40

Enantiospecific Adsorption of Amino Acids on Hydroxylated Quartz (0001)

Han, J. W., & Sholl, D. S. (2009) · Langmuir · doi:10.1021/la901264e · Cited by 37

Enantiospecific adsorption of amino acids on hydroxylated quartz (1010)

Han, J. W., & Sholl, D. S. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/b926035h · Cited by 33

DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 1—Effect of the grafting mode on the reactivity of borohydride complexes

Rosal, I. D., Poteau, R., & Maron, L. (2011) · Dalton Transactions · doi:10.1039/c1dt10566c · Cited by 27

DFT investigations on the ring-opening polymerization of cyclic carbonates catalyzed by zinc-{β-diiminate} complexes

del Rosal, I., Brignou, P., Guillaume, S. M., Carpentier, J.-F., & Maron, L. (2011) · Polymer Chemistry · doi:10.1039/c1py00309g · Cited by 26

Boosting hydrogen evolution electrocatalysis through defect engineering: a strategy of heat and cool shock

Zhang, X., Li, X., Pan, Z., Lai, Y., Lu, Y., Wang, Y., & Song, S. (2021) · Chemical Engineering Journal · doi:10.1016/j.cej.2021.131524 · Cited by 26

Ring-opening polymerization of racemic β-butyrolactone promoted by rare earth trisborohydride complexes towards a PHB-diol: An experimental and DFT study

Guillaume, S. M., Annunziata, L., Rosal, I. D., Iftner, C., Maron, L., Roesky, P. W., & Schmid, M. (2013) · Polymer Chemistry · doi:10.1039/c3py00056g · Cited by 25

DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 2—Effect of the initiator ligand

Rosal, I. D., Poteau, R., & Maron, L. (2011) · Dalton Transactions · doi:10.1039/c1dt10567a · Cited by 25

Supramolecular Anchoring Strategy for Facile Production of Ruthenium Nanoparticles Embedded in N-Doped Mesoporous Carbon Nanospheres for Efficient Hydrogen Generation

Zhang, S., Wang, C., Zhang, X., Xia, H., Huang, B., Guo, S., Li, J., & Wang, E. (2021) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.1c07435 · Cited by 22

Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents

Charistos, N. D., Papadopoulos, A. G., Nikopoulos, T. A., Muñoz‐Castro, A., & Sigalas, M. P. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24917 · Cited by 22

Lyophobicity and slagging resistance mechanism of h-BN based coating for coal-fired boilers

Wang, J., Zhang, G., Li, F., & Chi, Z. (2019) · Fuel Processing Technology · doi:10.1016/j.fuproc.2019.02.012 · Cited by 15

Computational Design of Ni6@Pt1M31 Clusters for Multifunctional Electrocatalysts

Jia, J., & Tian, D. (2023) · Molecules · doi:10.3390/molecules28227563 · Cited by 5