From ultrasoft pseudopotentials to the projector augmented-wave method

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 76,871

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

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185

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

Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.6671 · Cited by 22,459

Self-interaction correction to density-functional approximations for many-electron systems

Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,807

Ground State of the Electron Gas by a Stochastic Method

Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,561

Unified Approach for Molecular Dynamics and Density-Functional Theory

Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,889

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,793

First-principles simulation: ideas, illustrations and the CASTEP code

Segall, M., Lindan, P. J. D., Probert, M. I. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/11/301 · Cited by 11,895

First principles phonon calculations in materials science

Togo, A., & Tanaka, I. (2015) · Scripta Materialia · doi:10.1016/j.scriptamat.2015.07.021 · Cited by 11,493

A fast and robust algorithm for Bader decomposition of charge density

Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX 3 , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut

Proteşescu, L., Yakunin, S., Bodnarchuk, M. I., Krieg, F., Caputo, R., Hendon, C. H., Yang, R., Walsh, A., & Kovalenko, M. V. (2015) · Nano Letters · doi:10.1021/nl5048779 · Cited by 9,243

Black phosphorus field-effect transistors

Li, L., Yu, Y., Ye, G. J., Ge, Q. Q., Ou, X., Wu, H., Feng, D. L., Chen, X. H., & Zhang, Y. (2014) · Nature Nanotechnology · doi:10.1038/nnano.2014.35 · Cited by 8,421

A grid-based Bader analysis algorithm without lattice bias

Tang, W., Sanville, E., & Henkelman, G. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/8/084204 · Cited by 7,595

Epitaxial BiFeO 3 Multiferroic Thin Film Heterostructures

Wang, J., Neaton, J. B., Zheng, H., Nagarajan, V., Ogale, S., Liu, B., Viehland, D. D., Vaithyanathan, V., Schlom, D. G., Waghmare, U. V., et al. (2003) · Science · doi:10.1126/science.1080615 · Cited by 6,198

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Valiev, M., Bylaska, E. J., Govind, N., Kowalski, K., Straatsma, T. P., van Dam, H. J. J., Wang, D., Nieplocha, J., Aprà, E., Windus, T. L., et al. (2010) · Computer Physics Communications · doi:10.1016/j.cpc.2010.04.018 · Cited by 5,849

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures

Togo, A., Oba, F., & Tanaka, I. (2008) · Physical Review B · doi:10.1103/physrevb.78.134106 · Cited by 5,453

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

Zhao, L., Lo, S., Zhang, Y., Sun, H. Y., Tan, G., Uher, C., Wolverton, C. M., Dravid, V. P., & Kanatzidis, M. G. (2014) · Nature · doi:10.1038/nature13184 · Cited by 5,208

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

Häfner, J. (2008) · Journal of Computational Chemistry · doi:10.1002/jcc.21057 · Cited by 5,301

Van der Waals density functionals applied to solids

Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

Qiao, J., Kong, X., Hu, Z.-X., Yang, F., & Ji, W. (2014) · Nature Communications · doi:10.1038/ncomms5475 · Cited by 4,438

Anatase TiO2 single crystals with a large percentage of reactive facets

Yang, H. G., Sun, C., Qiao, S., Zou, J., Liu, G., Smith, S. C., Cheng, H., & Lu, G. Q. (2008) · Nature · doi:10.1038/nature06964 · Cited by 4,129

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

Vogt, P., Padova, P. D., Quaresima, C., Avila, J., Frantzeskakis, E., Asensio, M. C., Resta, A., Ealet, B., & LAY, G. L. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.155501 · Cited by 3,924

LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Maintz, S., Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2016) · Journal of Computational Chemistry · doi:10.1002/jcc.24300 · Cited by 3,723

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Sun, J., Ruzsinszky, A., & Perdew, J. P. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.036402 · Cited by 3,683

Chemical accuracy for the van der Waals density functional

Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587

Linear optical properties in the projector-augmented wave methodology

Gajdoš, M., Hummer, K., Kresse, G., Furthmüller, J., & Bechstedt, F. (2006) · Physical Review B · doi:10.1103/physrevb.73.045112 · Cited by 3,514

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains

Nie, W., Tsai, H., Asadpour, R., Blancon, J., Neukirch, A. J., Gupta, G., Crochet, J., Chhowalla, M., Tretiak, S., Alam, M. A., et al. (2015) · Science · doi:10.1126/science.aaa0472 · Cited by 3,292

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Mathew, K., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A., & Hennig, R. G. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4865107 · Cited by 3,196

First-principles calculations for point defects in solids

Freysoldt, C., Grabowski, B., Hickel, T., Neugebauer, J., Kresse, G., Janotti, A., & de Walle, C. G. V. (2014) · Reviews of Modern Physics · doi:10.1103/revmodphys.86.253 · Cited by 3,113

Oxidation energies of transition metal oxides within the GGA + U framework

Wang, L., Maxisch, T., & Ceder, G. (2006) · Physical Review B · doi:10.1103/physrevb.73.195107 · Cited by 2,785

WannierTools: An open-source software package for novel topological materials

Wu, Q., Zhang, S., Song, H., Troyer, M., & Soluyanov, A. A. (2017) · Computer Physics Communications · doi:10.1016/j.cpc.2017.09.033 · Cited by 2,753

Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2

Deng, Y., Yu, Y., Song, Y., Zhang, J., Wang, N., Sun, Z., Yi, Y., Wu, Y., Wu, S., Zhu, J., et al. (2018) · Nature · doi:10.1038/s41586-018-0626-9 · Cited by 2,654

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596

CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

Dinh, C.-T., Burdyny, T., Kibria, M. G., Seifitokaldani, A., Gabardo, C. M., García de Arquer, F. P., Kiani, A., Edwards, J. P., De Luna, P., Bushuyev, O. S., et al. (2018) · Science · doi:10.1126/science.aas9100 · Cited by 2,515

Screened hybrid density functionals applied to solids

Paier, J. A., Marsman, M., Hummer, K., Kresse, G., Gerber, I. C., & Ángyán, J. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2187006 · Cited by 2,476

Homogeneously dispersed multimetal oxygen-evolving catalysts

Zhang, B., Zheng, X., Voznyy, O., Comin, R., Bajdich, M., García-Melchor, M., Han, L., Xu, J., Liu, M., Zheng, L., et al. (2016) · Science · doi:10.1126/science.aaf1525 · Cited by 2,447

Native point defects in ZnO

Janotti, A., & de Walle, C. G. V. (2007) · Physical Review B · doi:10.1103/physrevb.76.165202 · Cited by 2,488

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Kirklin, S. J., Saal, J. E., Meredig, B., Thompson, A. E., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. M. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,464

Controllable Disorder Engineering in Oxygen-Incorporated MoS 2 Ultrathin Nanosheets for Efficient Hydrogen Evolution

Xie, J., Zhang, J., Li, S., Grote, F., Zhang, X., Zhang, H., Wang, R., Lei, Y., Pan, B., & Xie, Y. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408329q · Cited by 2,350

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na 3 Bi

Liu, Z. K., Zhou, B., Zhang, Y., Wang, Z. J., Weng, H. M., Prabhakaran, D., Mo, S.-K., Shen, Z. X., Fang, Z., Dai, X., et al. (2014) · Science · doi:10.1126/science.1245085 · Cited by 2,328

Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

Yang, H. B., Hung, S.-F., Liu, S., Yuan, K., Miao, S., Zhang, L., Huang, X., Wang, H.-Y., Cai, W., Chen, R., et al. (2018) · Nature Energy · doi:10.1038/s41560-017-0078-8 · Cited by 2,239

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Enkovaara, J., Rostgaard, C., Mortensen, J. J., Chen, J., Dułak, M., Ferrighi, L., Gavnholt, J., Glinsvad, C., Haikola, V., Hansen, H. A., et al. (2010) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/22/25/253202 · Cited by 2,239

Electronic Structure

Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 291

Accurate and efficient algorithm for Bader charge integration

Yu, M., & Trinkle, D. R. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3553716 · Cited by 2,205

Atomic packing and short-to-medium-range order in metallic glasses

Sheng, H. W., Luo, W., Alamgir, F. M., Bai, J., & Ma, E. (2006) · Nature · doi:10.1038/nature04421 · Cited by 2,097

Real-space grid implementation of the projector augmented wave method

Mortensen, J. J., Hansen, L. B., & Jacobsen, K. W. (2005) · Physical Review B · doi:10.1103/physrevb.71.035109 · Cited by 2,092

Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries

Thackeray, M. M., Kang, S.-H., Johnson, C. S., Vaughey, J. T., Benedek, R., & Hackney, S. A. (2007) · Journal of Materials Chemistry · doi:10.1039/b702425h · Cited by 2,046

Pseudopotentials periodic table: From H to Pu

Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016

Photochemical route for synthesizing atomically dispersed palladium catalysts

Liu, P., Zhao, Y. H., Qin, R., Mo, S., Chen, G., Gu, L., Chevrier, D. M., Zhang, P., Guo, Q., Zang, D., et al. (2016) · Science · doi:10.1126/science.aaf5251 · Cited by 2,004

Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration

Liu, M., Pang, Y., Zhang, B., De Luna, P., Voznyy, O., Xu, J., Zheng, X., Dinh, C. T., Fan, F., Cao, C., et al. (2016) · Nature · doi:10.1038/nature19060 · Cited by 2,000

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., & Kozinsky, B. (2022) · Nature Communications · doi:10.1038/s41467-022-29939-5 · Cited by 2,285

Accurate and efficient algorithm for Bader charge integrationPreprint

Yu, M., & Trinkle, D. R. (2010) · Cited by 1,870

Optimization methods for finding minimum energy paths

Sheppard, D., Terrell, R., & Henkelman, G. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2841941 · Cited by 1,851

Wannier90 as a community code: new features and applications

Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., Gresch, D., Johnson, C., Koretsune, T., et al. (2019) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ab51ff · Cited by 2,110

Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers

Najmaei, S., Liu, Z., Zhou, W., Zou, X., Shi, G., Lei, S., Yakobson, B. I., Idrobo, J. C., Ajayan, P. M., & Lou, J. (2013) · Nature Materials · doi:10.1038/nmat3673 · Cited by 1,856

First-principles Phonon Calculations with Phonopy and Phono3py

Togo, A. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.012001 · Cited by 1,865

All-electron magnetic response with pseudopotentials: NMR chemical shifts

Pickard, C. J., & Mauri, F. (2001) · Physical review. B, Condensed matter · doi:10.1103/physrevb.63.245101 · Cited by 1,835

Structural evolution during the reduction of chemically derived graphene oxide

Bagri, A., Mattevi, C., Açık, M., Chabal, Y. J., Chhowalla, M., & Shenoy, V. B. (2010) · Nature Chemistry · doi:10.1038/nchem.686 · Cited by 1,833

Efficient Visible Light Nitrogen Fixation with BiOBr Nanosheets of Oxygen Vacancies on the Exposed {001} Facets

Li, H., Shang, J., Ai, Z., & Zhang, L. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b03105 · Cited by 1,782

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

Maintz, S., Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23424 · Cited by 1,773

Atomic-level structure and structure–property relationship in metallic glasses

Cheng, Y. Q., & Ma, E. (2010) · Progress in Materials Science · doi:10.1016/j.pmatsci.2010.12.002 · Cited by 1,780

Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes

Lei, Z., Liu, X., Wu, Y., Wang, H., Jiang, S., Wang, S., Hui, X., Wu, Y., Gault, B., Kontis, P., et al. (2018) · Nature · doi:10.1038/s41586-018-0685-y · Cited by 1,764

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., & Nobes, R. H. (2000) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(2000)77:5 · Cited by 1,751

In situ Raman spectroscopy reveals the structure and dissociation of interfacial water

Wang, Y.-H., Zheng, S., Yang, W., Zhou, R.-Y., He, Q., Radjenovic, P. M., Dong, J., Li, S., Zheng, J., Yang, Z., et al. (2021) · Nature · doi:10.1038/s41586-021-04068-z · Cited by 1,805

High-throughput electronic band structure calculations: Challenges and tools

Setyawan, W., & Curtarolo, S. (2010) · Computational Materials Science · doi:10.1016/j.commatsci.2010.05.010 · Cited by 1,692

An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction

Mahmood, J., Li, F., Jung, S.-M., Okyay, M. S., Ahmad, I., Kim, S.-J., Park, N., Jeong, H. Y., & Baek, J.-B. (2017) · Nature Nanotechnology · doi:10.1038/nnano.2016.304 · Cited by 1,685

Three-dimensional Dirac semimetal and quantum transport in Cd3As2

Wang, Z., Weng, H., Wu, Q., Dai, X., & Fang, Z. (2013) · Physical Review B · doi:10.1103/physrevb.88.125427 · Cited by 1,649

Density functional theory for transition metals and transition metal chemistry

Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,672

Reproducibility in density functional theory calculations of solids

Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649

Pseudopotentials for high-throughput DFT calculations

Garrity, K. F., Bennett, J. W., Rabe, K. M., & Vanderbilt, D. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2013.08.053 · Cited by 1,644

Dispersion-Corrected Mean-Field Electronic Structure Methods

Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,657

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Nelson, R., Ertural, C., George, J., Deringer, V. L., Hautier, G., & Dronskowski, R. (2020) · Journal of Computational Chemistry · doi:10.1002/jcc.26353 · Cited by 1,647

A metal-free organic–inorganic aqueous flow battery

Huskinson, B., Marshak, M. P., Suh, C., Er, S., Gerhardt, M. R., Galvin, C. J., Chen, X., Aspuru‐Guzik, A., Gordon, R. G., & Aziz, M. J. (2014) · Nature · doi:10.1038/nature12909 · Cited by 1,578

Low-temperature hydrogen production from water and methanol using Pt/α-MoC catalysts

Lin, L., Zhou, W., Gao, R., Yao, S., Zhang, X., Xu, W., Zheng, S., Jiang, Z. R., Yu, Q., Li, Y., et al. (2017) · Nature · doi:10.1038/nature21672 · Cited by 1,559

Oxygen Vacancy Induced Band-Gap Narrowing and Enhanced Visible Light Photocatalytic Activity of ZnO

Wang, J., Wang, Z., Huang, B., Ma, Y., Liu, Y., Qin, X., Zhang, X., & Dai, Y. (2012) · ACS Applied Materials & Interfaces · doi:10.1021/am300835p · Cited by 1,562

Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides

Ramasubramaniam, A. (2012) · Physical Review B · doi:10.1103/physrevb.86.115409 · Cited by 1,554

Scaling deep learning for materials discovery

Merchant, A., Batzner, S., Schoenholz, S. S., Aykol, M., Cheon, G., & Cubuk, E. D. (2023) · Nature · doi:10.1038/s41586-023-06735-9 · Cited by 1,527

Distributions of phonon lifetimes in Brillouin zones

Togo, A., Chaput, L., & Tanaka, I. (2015) · Physical Review B · doi:10.1103/physrevb.91.094306 · Cited by 1,496

Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries

Lin, F., Markus, I. M., Nordlund, D. L., Weng, T., Asta, M., Xin, H. L., & Doeff, M. M. (2014) · Nature Communications · doi:10.1038/ncomms4529 · Cited by 1,519

High lithium anodic performance of highly nitrogen-doped porous carbon prepared from a metal-organic framework

Zheng, F., Yang, Y., & Chen, Q. (2014) · Nature Communications · doi:10.1038/ncomms6261 · Cited by 1,481

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

Single Cobalt Atoms Anchored on Porous N-Doped Graphene with Dual Reaction Sites for Efficient Fenton-like Catalysis

Li, X., Huang, X., Xi, S., Miao, S., Ding, J., Cai, W., Liu, S., Yang, X., Yang, H., Gao, J., et al. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b05992 · Cited by 1,460

First-principles study of spontaneous polarization in multiferroic Bi Fe O 3

Neaton, J. B., Ederer, C., Waghmare, U. V., Spaldin, N. A., & Rabe, K. M. (2005) · Physical Review B · doi:10.1103/physrevb.71.014113 · Cited by 1,475

Topological crystalline insulators in the SnTe material class

Hsieh, T. H., Lin, H., Liu, J., Duan, W., Bansil, A., & Fu, L. (2012) · Nature Communications · doi:10.1038/ncomms1969 · Cited by 1,449

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO 2

Graciani, J., Mudiyanselage, K., Xu, F., Baber, A. E., Evans, J., Senanayake, S. D., Stacchiola, D. J., Liu, P., Hrbek, J., Sanz, J. F., et al. (2014) · Science · doi:10.1126/science.1253057 · Cited by 1,454

Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

Ding, W., Zhu, J., Wang, Z., Gao, Y., Xiao, D., Gu, Y., Zhang, Z., & Zhu, W. (2017) · Nature Communications · doi:10.1038/ncomms14956 · Cited by 1,453

Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium

Lin, Z., Zhigilei, L. V., & Celli, V. (2008) · Physical Review B · doi:10.1103/physrevb.77.075133 · Cited by 1,444

Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite

Ederer, C., & Spaldin, N. A. (2005) · Physical Review B · doi:10.1103/physrevb.71.060401 · Cited by 1,440

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Mathew, K., Kolluru, V. S. C., Mula, S., Steinmann, S. N., & Hennig, R. G. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5132354 · Cited by 1,551

Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen

Guo, X., Fang, G., Li, G., Ma, H., Fan, H., Yu, L., Ma, C., Wu, X., Deng, D., Wei, M., et al. (2014) · Science · doi:10.1126/science.1253150 · Cited by 1,426

First-principles study of metal adatom adsorption on graphene

Chan, K. T., Neaton, J. B., & Cohen, M. L. (2008) · Physical Review B · doi:10.1103/physrevb.77.235430 · Cited by 1,413

Cs2AgBiBr6 single-crystal X-ray detectors with a low detection limit

Pan, W., Wu, H., Luo, J., Deng, Z., Ge, C., Chen, C., Jiang, X., Yin, W., Niu, G., Zhu, L., et al. (2017) · Nature Photonics · doi:10.1038/s41566-017-0012-4 · Cited by 1,421

Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2

Neupane, M., Xu, S.-Y., Sankar, R., Alidoust, N., Bian, G., Liu, C., Belopolski, I., Chang, T.-R., Jeng, H.-T., Lin, H., et al. (2014) · Nature Communications · doi:10.1038/ncomms4786 · Cited by 1,399

Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water

Bajdich, M., García‐Mota, M., Vojvodić, A., Nørskov, J. K., & Bell, A. T. (2013) · Journal of the American Chemical Society · doi:10.1021/ja405997s · Cited by 1,406

Ultralow contact resistance between semimetal and monolayer semiconductors

Shen, P., Su, C., Lin, Y. C., Chou, A., Cheng, C.-C., Park, J. H., Chiu, M., Lu, A., Tang, H., Tavakoli, M. M., et al. (2021) · Nature · doi:10.1038/s41586-021-03472-9 · Cited by 1,413

Balancing surface adsorption and diffusion of lithium-polysulfides on nonconductive oxides for lithium–sulfur battery design

Tao, X., Wang, J., Liu, C., Wang, H., Yao, H., Zheng, G. W., Seh, Z. W., Cai, Q., Li, W., Zhou, G., et al. (2016) · Nature Communications · doi:10.1038/ncomms11203 · Cited by 1,391

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress

Page, Y. L., & Saxe, P. W. (2002) · Physical review. B, Condensed matter · doi:10.1103/physrevb.65.104104 · Cited by 1,378

Evidence for moiré excitons in van der Waals heterostructures

Tran, K., Moody, G., Wu, F., Lu, X., Choi, J., Kim, K., Rai, A., Sánchez, D. A., Quan, J., Singh, A., et al. (2019) · Nature · doi:10.1038/s41586-019-0975-z · Cited by 1,364

Non-flammable electrolyte enables Li-metal batteries with aggressive cathode chemistries

Fan, X., Chen, L., Borodin, O. A., Ji, X. Y., Chen, J., Hou, S., Deng, T., Zheng, J., Yang, C., Liou, S., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-018-0183-2 · Cited by 1,375

Polarization-sensitive broadband photodetector using a black phosphorus vertical p–n junction

Yuan, H., 刘晓戈, Afshinmanesh, F., Li, W., Xu, G., Sun, J., Lian, B., Curto, A. G., Ye, G., Hikita, Y., et al. (2015) · Nature Nanotechnology · doi:10.1038/nnano.2015.112 · Cited by 1,360

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

McDonald, T. M., Mason, J. A., Kong, X., Bloch, E. D., Gygi, D., Dani, A., Crocellà, V., Giordanino, F., Odoh, S. O., Drisdell, W. S., et al. (2015) · Nature · doi:10.1038/nature14327 · Cited by 1,365

Formation enthalpies by mixing GGA and GGA + U calculations

Jain, A., Hautier, G., Ong, S. P., Moore, C. J., Fischer, C. C., Persson, K. A., & Ceder, G. (2011) · Physical Review B · doi:10.1103/physrevb.84.045115 · Cited by 1,355

Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02405 · Cited by 1,438

High Defect Tolerance in Lead Halide Perovskite CsPbBr 3

Kang, J. Y., & Wang, L. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02800 · Cited by 1,310

Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide

Cabán‐Acevedo, M., Stone, M. L., Schmidt, J. R., Thomas, J. G., Ding, Q., Chang, H.-C., Tsai, M., He, J., & Jin, S. (2015) · Nature Materials · doi:10.1038/nmat4410 · Cited by 1,287

Pseudopotential calculations using the FSGO Method: Application to first-row hydrides

Topiol, S., Frost, A. A., Ratner, M. A., et al. (1977) · Theoretical Chemistry Accounts · doi:10.1007/bf02401398 · Cited by 6

A Pseudopotential Calculation of Phonons in Copper

Kumar, B., & Sharma, K. (1982) · physica status solidi (b) · doi:10.1002/pssb.2221130106

Two-parameter pseudopotential

Koptsev, A. P., Nyavro, A. V., & Cherepanov, V. N. (2009) · Bulletin of the Lebedev Physics Institute · doi:10.3103/s1068335609110104

The general form of pseudopotential operators

Schwarz, W. H. E. (1971) · Theoretical Chemistry Accounts · doi:10.1007/bf00526428 · Cited by 14

On the Theory of Pseudopotential

Поплавной, А. С. (1969) · physica status solidi (b) · doi:10.1002/pssb.19690330206 · Cited by 5