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

Projector augmented-wave method

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Special points for Brillouin-zone integrations

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VMD: visual molecular dynamics

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Self-Consistent Equations Including Exchange and Correlation Effects

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A new mixing of Hartree–Fock and local density-functional theories

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Density-Functional Theory for Time-Dependent Systems

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Electronic excitations: density-functional versus many-body Green’s-function approaches

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Electronic Structure: Basic Theory and Practical Methods

Martin, R. M. (2004) · doi:10.1017/cbo9780511805769 · Cited by 1,752

Thermal Contraction and Disordering of the Al(110) Surface

Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.3296 · Cited by 1,255

Advanced capabilities for materials modelling with Q uantum ESPRESSO

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361

Cp2k: An electronic structure and molecular dynamics software package-quickstep: Efficient and accurate electronic structure calculations

Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468

Maximally localized Wannier functions: Theory and applications

Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283

ShengBTE: A solver of the Boltzmann transport equation for phonons

Li, W., Carrete, J., A. Katcho, N., & Mingo, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2014.02.015 · Cited by 3,147

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

Atomsk: A tool for manipulating and converting atomic data files

Hirel, P. (2015) · Computer Physics Communications · doi:10.1016/j.cpc.2015.07.012 · Cited by 2,336

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

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863

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

Dirac Semimetal in Three Dimensions

Young, S. M., Zaheer, S., Teo, J. C. Y., Kane, C. L., Mele, E. J., & Rappe, A. M. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.140405 · Cited by 1,741

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

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

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

Montoya, J. H., Tsai, C., Vojvodic, A., & Nørskov, J. K. (2015) · ChemSusChem · doi:10.1002/cssc.201500322 · Cited by 1,384

Optimization algorithm for the generation of ONCV pseudopotentials

Schlipf, M., & Gygi, F. (2015) · Computer Physics Communications · doi:10.1016/j.cpc.2015.05.011 · Cited by 1,300

Precision and efficiency in solid-state pseudopotential calculations

Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N., & Marzari, N. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0127-2 · Cited by 917

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

Dirac Line Nodes in Inversion-Symmetric Crystals

Kim, Y., Wieder, B. J., Kane, C. L., & Rappe, A. M. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.036806 · Cited by 832

Possible light-induced superconductivity in K3C60 at high temperature

Mitrano, M., Cantaluppi, A., Nicoletti, D., Kaiser, S., Perucchi, A., Lupi, S., Di Pietro, P., Pontiroli, D., Riccò, M., Clark, S. R., et al. (2016) · Nature · doi:10.1038/nature16522 · Cited by 815

Lead iodide perovskite light-emitting field-effect transistor

Chin, X. Y., Cortecchia, D., Yin, J., Bruno, A., & Soci, C. (2015) · Nature Communications · doi:10.1038/ncomms8383 · Cited by 767

Tuning the MoS 2 Edge-Site Activity for Hydrogen Evolution via Support Interactions

Tsai, C., Abild-Pedersen, F., & Nørskov, J. K. (2014) · Nano Letters · doi:10.1021/nl404444k · Cited by 760

Heat transport in silicon from first-principles calculations

Esfarjani, K., Chen, G., & Stokes, H. T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085204 · Cited by 759

Large anomalous Nernst effect at room temperature in a chiral antiferromagnet

Ikhlas, M., Tomita, T., Koretsune, T., Suzuki, M.-T., Nishio-Hamane, D., Arita, R., Otani, Y., & Nakatsuji, S. (2017) · Nature Physics · doi:10.1038/nphys4181 · Cited by 746

Resonant bonding leads to low lattice thermal conductivity

Lee, S., Esfarjani, K., Luo, T., Zhou, J., Tian, Z., & Chen, G. (2014) · Nature Communications · doi:10.1038/ncomms4525 · Cited by 679

Coherent Phonon Heat Conduction in Superlattices

Luckyanova, M. N., Garg, J., Esfarjani, K., Jandl, A., Bulsara, M. T., Schmidt, A. J., Minnich, A. J., Chen, S., Dresselhaus, M. S., Ren, Z., et al. (2012) · Science · doi:10.1126/science.1225549 · Cited by 630

Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media

Lu, B., Guo, L., Wu, F., Peng, Y., Lu, J. E., Smart, T. J., Wang, N., Finfrock, Y. Z., Morris, D., Zhang, P., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-08419-3 · Cited by 629

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

Ulissi, Z. W., Medford, A. J., Bligaard, T., & Nørskov, J. K. (2017) · Nature Communications · doi:10.1038/ncomms14621 · Cited by 614

Attosecond band-gap dynamics in silicon

Schultze, M., Ramasesha, K., Pemmaraju, C. D., Sato, S. A., Whitmore, D., Gandman, A., Prell, J. S., Borja, L. J., Prendergast, D., Yabana, K., et al. (2014) · Science · doi:10.1126/science.1260311 · Cited by 553

Connecting Dopant Bond Type with Electronic Structure in N-Doped Graphene

Schiros, T., Nordlund, D., Pálová, L., Prezzi, D., Zhao, L., Kim, K. S., Wurstbauer, U., Gutiérrez, C., Delongchamp, D., Jaye, C., et al. (2012) · Nano Letters · doi:10.1021/nl301409h · Cited by 540

Active edge sites in MoSe 2 and WSe 2 catalysts for the hydrogen evolution reaction: a density functional study

Tsai, C., Chan, K., Abild-Pedersen, F., & Nørskov, J. K. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01237b · Cited by 494

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Vandermause, J., Torrisi, S. B., Batzner, S., Xie, Y., Sun, L., Kolpak, A. M., & Kozinsky, B. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0283-z · Cited by 459

Chiral Phonons at High-Symmetry Points in Monolayer Hexagonal Lattices

Zhang, L., & Niu, Q. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.115502 · Cited by 441

Transition-Metal Single Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis

Jiang, K., Siahrostami, S., Akey, A. J., Li, Y., Lu, Z., Lattimer, J., Hu, Y., Stokes, C., Gangishetty, M., Chen, G., et al. (2017) · Chem · doi:10.1016/j.chempr.2017.09.014 · Cited by 406

Engineering a local acid-like environment in alkaline medium for efficient hydrogen evolution reaction

Tan, H., Tang, B., Lu, Y., Ji, Q., Lv, L., Duan, H., Li, N., Wang, Y., Feng, S., Li, Z., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-29710-w · Cited by 390

Assessing the reliability of calculated catalytic ammonia synthesis rates

Medford, A. J., Wellendorff, J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Jacobsen, K. W., Bligaard, T., & Nørskov, J. K. (2014) · Science · doi:10.1126/science.1253486 · Cited by 377

Double Dirac Semimetals in Three Dimensions.

Wieder, B. J., Kim, Y., Rappe, A. M., & Kane, C. L. (2016) · Physical Review Letters · doi:10.1103/physrevlett.116.186402 · Cited by 345

Origin of the Size-Dependent Stokes Shift in CsPbBr 3 Perovskite Nanocrystals

Brennan, M. C., Herr, J. E., Nguyen-Beck, T. S., Zinna, J., Draguta, S., Rouvimov, S., Parkhill, J., & Kuno, M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05683 · Cited by 326

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Jollet, F., Torrent, M., & Holzwarth, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.12.023 · Cited by 313

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO 2 Reduction

Chan, K., Tsai, C., Hansen, H. A., & Nørskov, J. K. (2014) · ChemCatChem · doi:10.1002/cctc.201402128 · Cited by 311

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

Imbalzano, G., Anelli, A., Giofré, D., Klees, S., Behler, J., & Ceriotti, M. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024611 · Cited by 330

Fe doping and oxygen vacancy modulated Fe-Ni5P4/NiFeOH nanosheets as bifunctional electrocatalysts for efficient overall water splitting

Li, C.-F., Zhao, J.-W., Xie, L.-J., Wu, J.-Q., & Li, G.-R. (2021) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2021.119987 · Cited by 294

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

Chen, M., Zheng, L., Santra, B., Ko, H.-Y., DiStasio Jr, R. A., Klein, M. L., Car, R., & Wu, X. (2018) · Nature Chemistry · doi:10.1038/s41557-018-0010-2 · Cited by 283

Direct time-domain observation of attosecond final-state lifetimes in photoemission from solids

Tao, Z., Chen, C., Szilvási, T., Keller, M., Mavrikakis, M., Kapteyn, H., & Murnane, M. (2016) · Science · doi:10.1126/science.aaf6793 · Cited by 241

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)

Topsakal, M., & Wentzcovitch, R. M. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.030 · Cited by 232

Graphene composites with Ru-RuO2 heterostructures: Highly efficient Mott–Schottky-type electrocatalysts for pH-universal water splitting and flexible zinc–air batteries

Wang, N., Ning, S., Yu, X., Chen, D., Li, Z., Xu, J., Meng, H., Zhao, D., Li, L., Liu, Q., et al. (2022) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2021.120838 · Cited by 233

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

Yang, N., Medford, A. J., Liu, X., Studt, F., Bligaard, T., Bent, S. F., & Nørskov, J. K. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b12087 · Cited by 230

Machine learning for the structure–energy–property landscapes of molecular crystals

Musil, F., De, S., Yang, J., Campbell, J. E., Day, G. M., & Ceriotti, M. (2018) · Chemical Science · doi:10.1039/c7sc04665k · Cited by 216

Improving the HER Activity and Stability of Pt Nanoparticles by Titanium Oxynitride Support

Smiljanić, M., Panić, S., Bele, M., Ruiz-Zepeda, F., Pavko, L., Gašparič, L., Kokalj, A., Gaberšček, M., & Hodnik, N. (2022) · ACS Catalysis · doi:10.1021/acscatal.2c03214 · Cited by 203

Quantum simulations of materials on near-term quantum computers

Ma, H., Govoni, M., & Galli, G. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00353-z · Cited by 197

Terahertz-driven phonon upconversion in SrTiO3

Kozina, M., Fechner, M., Marsik, P., van Driel, T., Glownia, J. M., Bernhard, C., Radovic, M., Zhu, D., Bonetti, S., Staub, U., et al. (2019) · Nature Physics · doi:10.1038/s41567-018-0408-1 · Cited by 191

Thermal conductivity of GaN, GaN71 , and SiC from 150 K to 850 K

Zheng, Q., Li, C., Rai, A., Leach, J. H., Broido, D. A., & Cahill, D. G. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.014601 · Cited by 177

Universal In Situ Substitutional Doping of Transition Metal Dichalcogenides by Liquid-Phase Precursor-Assisted Synthesis

Zhang, T., Fujisawa, K., Zhang, F., Liu, M., Lucking, M. C., Gontijo, R. N., Lei, Y., Liu, H., Crust, K., Granzier-Nakajima, T., et al. (2020) · ACS Nano · doi:10.1021/acsnano.9b09857 · Cited by 172

Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles

Zhou, J.-J., Hellman, O., & Bernardi, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.121.226603 · Cited by 160

Hubbard U parameters for transition metals from first principles

Tesch, R., & Kowalski, P. M. (2022) · Physical Review B · doi:10.1103/physrevb.105.195153 · Cited by 158

Graphene and MoS2 interacting with water: A comparison by ab initio calculations

Levita, G., Restuccia, P., & Righi, M. C. (2016) · Carbon · doi:10.1016/j.carbon.2016.06.072 · Cited by 147

Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios

Pietrucci, F., & Saitta, A. M. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1512486112 · Cited by 144

Reliability of Raman measurements of thermal conductivity of single-layer graphene due to selective electron-phonon coupling: A first-principles study

Vallabhaneni, A. K., Singh, D., Bao, H., Murthy, J., & Ruan, X. (2016) · Physical Review B · doi:10.1103/physrevb.93.125432 · Cited by 134

First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

Lindsay, L. (2016) · Nanoscale and Microscale Thermophysical Engineering · doi:10.1080/15567265.2016.1218576 · Cited by 129

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

Luo, T., Garg, J., Shiomi, J., Esfarjani, K., & Chen, G. (2013) · EPL (Europhysics Letters) · doi:10.1209/0295-5075/101/16001 · Cited by 126

Photoinduced hydrogen release from hydrogen boride sheets

Kawamura, R., Cuong, N. T., Fujita, T., Ishibiki, R., Hirabayashi, T., Yamaguchi, A., Matsuda, I., Okada, S., Kondo, T., & Miyauchi, M. (2019) · Nature Communications · doi:10.1038/s41467-019-12903-1 · Cited by 115

Controllable Increase of Boron Content in B-Pd Interstitial Nanoalloy To Boost the Oxygen Reduction Activity of Palladium

Li, J., Chen, J., Wang, Q., Cai, W.-B., & Chen, S. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b03732 · Cited by 112

Heterogeneous reduction of carbon dioxide by hydride-terminated silicon nanocrystals

Sun, W., Qian, C., He, L., Ghuman, K. K., Wong, A. P. Y., Jia, J., Ali, F. M., O’Brien, P. G., Reyes, L. M., Wood, T. E., et al. (2016) · Nature Communications · doi:10.1038/ncomms12553 · Cited by 113

Silicon vacancy center in4H-SiC: Electronic structure and spin-photon interfaces

Soykal, Ö. O., Dev, P., & Economou, S. E. (2016) · Physical Review B · doi:10.1103/physrevb.93.081207 · Cited by 109

Inelastic phonon transport across atomically sharp metal/semiconductor interfaces

Li, Q., Liu, F., Hu, S., Song, H., Yang, S., Jiang, H., Wang, T., Koh, Y. K., Zhao, C., Kang, F., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-32600-w · Cited by 110

Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases

Jain, D., Chaube, S., Khullar, P., Goverapet Srinivasan, S., & Rai, B. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp03240a · Cited by 105

Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction

Fields, M., Hong, X., Nørskov, J. K., & Chan, K. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b04983 · Cited by 97

Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles

Ribeiro, G. A. S., Paulatto, L., Bianco, R., Errea, I., Mauri, F., & Calandra, M. (2018) · Physical Review B · doi:10.1103/physrevb.97.014306 · Cited by 95

Adsorption and Diffusion of Lithium on Monolayer Transition Metal Dichalcogenides (MoS2(1–x)Se2 x) Alloys

Ersan, F., Gökoğlu, G., & Aktürk, E. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b09034 · Cited by 90

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics · doi:10.1038/s42254-023-00655-3 · Cited by 89

Discovery of Lead‐Free Perovskites for High‐Performance Solar Cells via Machine Learning: Ultrabroadband Absorption, Low Radiative Combination, and Enhanced Thermal Conductivities

Cai, X., Zhang, Y., Shi, Z., Chen, Y., Xia, Y., Yu, A., Xu, Y., Xie, F., Shao, H., Zhu, H., et al. (2022) · Advanced Science · doi:10.1002/advs.202103648 · Cited by 84

Extending the limits of Pt/C catalysts with passivation-gas-incorporated atomic layer deposition

Xu, S., Kim, Y., Park, J., Higgins, D., Shen, S.-J., Schindler, P., Thian, D., Provine, J., Torgersen, J., Graf, T., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0118-1 · Cited by 81

Lattice anharmonicity, phonon dispersion, and thermal conductivity of PbTe studied by the phonon quasiparticle approach

Lu, Y., Sun, T., & Zhang, D.-B. (2018) · Physical Review B · doi:10.1103/physrevb.97.174304 · Cited by 74

Gas Separation in Nanoporous Graphene from First Principle Calculations

Ambrosetti, A., & Silvestrelli, P. L. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp504914u · Cited by 68

Magnetic Control of Soft Chiral Phonons in PbTe

Baydin, A., Hernandez, F. G. G., Rodriguez-Vega, M., Okazaki, A. K., Tay, F., Noe, G. T., Katayama, I., Takeda, J., Nojiri, H., Rappl, P. H. O., et al. (2022) · Physical Review Letters · doi:10.1103/physrevlett.128.075901 · Cited by 68

Interplay between total thickness and period thickness in the phonon thermal conductivity of superlattices from the nanoscale to the microscale: Coherent versus incoherent phonon transport

Cheaito, R., Polanco, C. A., Addamane, S., Zhang, J., Ghosh, A. W., Balakrishnan, G., & Hopkins, P. E. (2018) · Physical Review B · doi:10.1103/physrevb.97.085306 · Cited by 67

Lattice Thermal Conductivity: An Accelerated Discovery Guided by Machine Learning

Jaafreh, R., Kang, Y. S., & Hamad, K. (2021) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.1c17378 · Cited by 66

MoTe2: An uncompensated semimetal with extremely large magnetoresistance

Thirupathaiah, S., Jha, R., Pal, B., Matias, J. S., Das, P. K., Sivakumar, P. K., Vobornik, I., Plumb, N. C., Shi, M., Ribeiro, R. A., et al. (2017) · Physical Review B · doi:10.1103/physrevb.95.241105 · Cited by 56

First-principles study of oxygen-deficientLaNiO3structures

Malashevich, A., & Ismail-Beigi, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.144102 · Cited by 52

Thermoelastic properties ofα-iron from first-principles

Dragoni, D., Ceresoli, D., & Marzari, N. (2015) · Physical Review B · doi:10.1103/physrevb.91.104105 · Cited by 48

High-bandwidth perovskite photonic sources on silicon

Ren, A., Wang, H., Dai, L., Xia, J., Bai, X., Butler-Caddle, E., Smith, J. A., Lai, H., Ye, J., Li, X., et al. (2023) · Nature Photonics · doi:10.1038/s41566-023-01242-9 · Cited by 49

Mass Dependence of Equilibrium Oxygen Isotope Fractionation in Carbonate, Nitrate, Oxide, Perchlorate, Phosphate, Silicate, and Sulfate Minerals

Schauble, E. A., & Young, E. D. (2021) · Reviews in Mineralogy and Geochemistry · doi:10.2138/rmg.2021.86.04 · Cited by 50

Generalized convex hull construction for materials discovery

Anelli, A., Engel, E. A., Pickard, C. J., & Ceriotti, M. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.103804 · Cited by 48

Nanowrinkled Carbon Aerogels Embedded with FeNx Sites as Effective Oxygen Electrodes for Rechargeable Zinc-Air Battery

He, T., Lu, B., Chen, Y., Wang, Y., Zhang, Y., Davenport, J. L., Chen, A. P., Pao, C.-W., Liu, M., Sun, Z., et al. (2019) · Research · doi:10.34133/2019/6813585 · Cited by 40

Chemical stability of hydrogen boride nanosheets in water

Rojas, K. I. M., Cuong, N. T., Nishino, H., Ishibiki, R., Ito, S.-I., Miyauchi, M., Fujimoto, Y., Tominaka, S., Okada, S., Hosono, H., et al. (2021) · Communications Materials · doi:10.1038/s43246-021-00184-5 · Cited by 40

Can an element form a two-dimensional nanosheet of type 15 pentagons?

Liu, L., Kankam, I., & Zhuang, H. L. (2018) · Computational Materials Science · doi:10.1016/j.commatsci.2018.07.031 · Cited by 38

Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA

Soler-Polo, D., Mendieta-Moreno, J. I., Trabada, D. G., Mendieta, J., & Ortega, J. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00757 · Cited by 38

Biomimetic Fe–Cu Porphyrrole Aerogel Electrocatalyst for Oxygen Reduction Reaction

Persky, Y., Kielesiński, Ł., Reddy, S. N., Zion, N., Friedman, A., Honig, H. C., Koszarna, B., Zachman, M. J., Grinberg, I., Gryko, D. T., et al. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c01972 · Cited by 36

Nitrogen‐Doped Graphene with a Three‐Dimensional Architecture Assisted by Carbon Nitride Tetrapods as an Efficient Metal‐Free Electrocatalyst for Hydrogen Evolution

Gangadharan, P. K., Unni, S. M., Kumar, N., Ghosh, P., & Kurungot, S. (2017) · ChemElectroChem · doi:10.1002/celc.201700479 · Cited by 33

Thermodynamic and Elastic Properties of Magnesite at Mantle Conditions: First-Principles Calculations

Yao, C., Wu, Z., Zou, F., & Sun, W. (2018) · Geochemistry, Geophysics, Geosystems · doi:10.1029/2017gc007396 · Cited by 29

Record-High T c and Dome-Shaped Superconductivity in a Medium-Entropy Alloy TaNbHfZr under Pressure up to 160 GPa

Wu, L., Si, J., Guan, S., Zhang, H., Dou, J., Luo, J., Yang, J., Yu, H., Zhang, J., Ma, X., et al. (2024) · Physical Review Letters · doi:10.1103/physrevlett.132.166002 · Cited by 28

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., et al. (2024) · Electronic Structure · doi:10.1088/2516-1075/ad48ec · Cited by 24

A Machine Learning‐Assisted Approach to a Rapid and Reliable Screening for Mechanically Stable Perovskite‐Based Materials

Jaafreh, R., Sharan, A., Sajjad, M., Singh, N., & Hamad, K. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202210374 · Cited by 22

Titanium oxynitride-supported Ru nanoparticles as exceptional electrocatalysts for alkaline hydrogen evolution reaction

Smiljanić, M., Bele, M., Pavko, L., Hrnjić, A., Ruiz-Zepeda, F., Bijelić, L., Kamšek, A. R., Nuhanović, M., Marsel, A., Gašparič, L., et al. (2025) · Chemical Engineering Journal · doi:10.1016/j.cej.2025.164204 · Cited by 18

Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides

Xiong, Y., Chen, W., Guo, W., Wei, H., & Dabo, I. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp05595f · Cited by 16

Gated CO2 permeation across dynamic graphene pores

Bondaz, L., Ronghe, A., Ganapathy Ayappa, K., & Agrawal, K. V. (2025) · Nature Communications · doi:10.1038/s41467-025-61518-2 · Cited by 12

Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks

Aristizabal-Ferreira, V. A., Guevara-Vela, J. M., Sauza-de la Vega, A., Pendás, Á. M., Fuentes-Pineda, G., & Rocha-Rinza, T. (2022) · Theoretical Chemistry Accounts · doi:10.1007/s00214-022-02875-9 · Cited by 7

Stoichiometry Effects on the Chemical Ordering and Superconducting Properties in TiZrTaNbNx Refractory High Entropy Nitrides

Shu, R., Zhang, X., Tasnádi, F., Olovsson, W., Rao, S. G., Greczynski, G., le Febvrier, A., Magnuson, M., & Eklund, P. (2024) · Annalen der Physik · doi:10.1002/andp.202300470 · Cited by 7

VASPilot: MCP-facilitated multi-agent intelligence for autonomous VASP simulations

Liu 刘, J. 家., Zhu 朱, T. 天., Ye 叶, C. 财., Fang 方, Z. 忠., Weng 翁, H. 红., & Wu 吴, Q. 泉. (2025) · Chinese Physics B · doi:10.1088/1674-1056/ae0681 · Cited by 7

GENIUS: An agentic AI framework for autonomous design and execution of simulation protocols

Soleymanibrojeni, M., Aydin, R., Guedes-Sobrinho, D., Dias, A. C., Piotrowski, M. J., Wenzel, W., & Rêgo, C. R. C. (2026) · Communications Materials · doi:10.1038/s43246-026-01167-0 · Cited by 5

Reactive calcium carbonate precipitation from an atomic cluster expansion potential and enhanced sampling

Ibrahim, E., Lysogorskiy, Y., Drautz, R., & Piaggi, P. M. (2026) · arXiv · doi:10.48550/arxiv.2609.03044