Cited by 2,016Advanced Chemical Physics StudiesMachine Learning in Materials ScienceThermodynamic and Structural Properties of Metals and Alloys

The DOI matches its Crossref record; 47 of the 48 references it cites were found in a registry or an index.

Pseudopotentials periodic table: From H to Pu

Dal Corso, Andrea·2014·Computational Materials Science

DOI 10.1016/j.commatsci.2014.07.043

Open this paper in CoChat — free account

Integrity signals

Registry

Crossref · 10.1016/j.commatsci.2014.07.043

Cites

47 of 47 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

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
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
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Ab initio molecular dynamics for liquid metals
Kresse, G., & Häfner, J. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.558 · Cited by 46,097
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
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
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
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.43.1993 · Cited by 16,222
Linear methods in band theory
Andersen, O. (1975) · Physical review. B, Solid state · doi:10.1103/physrevb.12.3060 · Cited by 6,579

Show all 48 references

Research works printed but not linked: 4

Giannozzi, 2009, J. Phys.: Condens. Matter, 21, 395502
Adllan, 2011, J. Phys.: Condens. Matter, 23, 425501
E. Küçükbenli, M. Monni, B.I. Adetunji, X. Ge, G.A. Adebayo, N. Marzari, S. de Gironcoli, A. Dal Corso, submitted for publication. arXiv:1404.3015. · arXiv
Kutepov, 2003, J. Phys.: Condens. Matter, 15, 2607

Sorted by citations

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
Advanced capabilities for materials modelling with Quantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunău, O., Nardelli, M. B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · TUScholarShare (Temple University) · Cited by 3,594
Q uantum ESPRESSO toward the exascale
Giannozzi, P., Baseggio, O., Bonfà, P., Brunato, D., Car, R., Carnimeo, I., Cavazzoni, C., de Gironcoli, S., Delugas, P., Ruffino, F. F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005082 · Cited by 2,197
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
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
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
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
A unique oxygen ligand environment facilitates water oxidation in hole-doped IrNiOx core–shell electrocatalysts
Nong, H. N., Reier, T., Oh, H., Gliech, M., Paciok, P., Vu, T. H. T., Teschner, D., Heggen, M., Petkov, V. G., Schlögl, R., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0153-y · Cited by 688
The electronic structure of iridium and its oxides
Streibel, V., Jones, T. E., Velasco‐Vélez, J., Massué, C., Arrigo, R., Teschner, D., Girgsdies, F., Scherzer, M., Greiner, M. T., Allan, J., et al. (2015) · Surface and Interface Analysis · doi:10.1002/sia.5895 · Cited by 467
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) · Zurich Open Repository and Archive (University of Zurich) · doi:10.17863/cam.48267 · Cited by 444
Strongly correlated electrons and hybrid excitons in a moiré heterostructure
Shimazaki, Y., Schwartz, I., Watanabe, K., Taniguchi, T., Kroner, M., & İmamoğlu, A. (2020) · Nature · doi:10.1038/s41586-020-2191-2 · Cited by 419
Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures
Wilson, N., Nguyen, P., Seyler, K., Rivera, P., Marsden, A. J., Laker, Z. P. L., Constantinescu, G., Kandyba, V., Barinov, A., Hine, N., et al. (2017) · Science Advances · doi:10.1126/sciadv.1601832 · Cited by 365
Topological Exciton Bands in Moiré Heterojunctions
Wu, F., Lovorn, T., & MacDonald, A. H. (2017) · Physical Review Letters · doi:10.1103/physrevlett.118.147401 · Cited by 378
Hubbard parameters from density-functional perturbation theory
Timrov, I., Marzari, N., & Cococcioni, M. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.085127 · Cited by 377
Ultrathin Metal–Organic Framework: An Emerging Broadband Nonlinear Optical Material for Ultrafast Photonics
Jiang, X., Zhang, L., Liu, S., Zhang, Y., He, Z., Li, W., Zhang, F., Shi, Y., Lü, W., Yu, L., et al. (2018) · Advanced Optical Materials · doi:10.1002/adom.201800561 · Cited by 336
Performance of arsenene and antimonene double-gate MOSFETs from first principles
Pizzi, G., Gibertini, M., Dib, E., Marzari, N., Iannaccone, G., & Fiori, G. (2016) · Nature Communications · doi:10.1038/ncomms12585 · Cited by 334
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO 2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
Katayama, Y., Nattino, F., Giordano, L., Hwang, J., Rao, R. R., Andreussi, O., Marzari, N., & Shao‐Horn, Y. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b09598 · Cited by 329
Iron-based binary ferromagnets for transverse thermoelectric conversion
Sakai, A., Minami, S., Koretsune, T., Chen, T., Higo, T., Wang, Y., Nomoto, T., Hirayama, M., Miwa, S., Nishio‐Hamane, D., et al. (2020) · Nature · doi:10.1038/s41586-020-2230-z · Cited by 322
Ferroelectricity, Antiferroelectricity, and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene
Chandrasekaran, A. R., Mishra, A., & Singh, A. K. (2017) · Nano Letters · doi:10.1021/acs.nanolett.7b01035 · Cited by 293
Elastic constants of beryllium: a first-principles investigation
Corso, A. D. (2016) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/28/7/075401 · Cited by 260
Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano
Dickens, C. F., Kirk, C., & Nørskov, J. K. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b03830 · Cited by 265
Insights into photocatalytic CO2 reduction on C3N4: Strategy of simultaneous B, K co-doping and enhancement by N vacancies
Wang, K., Fu, J., & Zheng, Y. (2019) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2019.05.002 · Cited by 254
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
Scherpelz, P., Govoni, M., Hamada, I., & Galli, G. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00114 · Cited by 245
Wigner Formulation of Thermal Transport in Solids
Simoncelli, M., Marzari, N., & Mauri, F. (2022) · Physical Review X · doi:10.1103/physrevx.12.041011 · Cited by 256
Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO 2
Nomura, Y., Hirayama, M., Tadano, T., Yoshimoto, Y., Nakamura, K., & Arita, R. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.205138 · Cited by 230
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Timrov, I., Marzari, N., & Cococcioni, M. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.045141 · Cited by 234
Chemical gradients in human enamel crystallites
DeRocher, K. A., Smeets, P. J. M., Goodge, B. H., Zachman, M. J., Balachandran, P. V., Stegbauer, L., Cohen, M. J., Gordon, L. M., Rondinelli, J. M., Kourkoutis, L. F., et al. (2020) · Nature · doi:10.1038/s41586-020-2433-3 · Cited by 213
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
Calculation of intrinsic spin Hall conductivity by Wannier interpolation
Qiao, J., Zhou, J., Yuan, Z., & Zhao, W. S. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.214402 · Cited by 203
Mg Desolvation and Intercalation Mechanism at the Mo6S8 Chevrel Phase Surface
Wan, L. F., Perdue, B. R., Apblett, C. A., & Prendergast, D. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b01907 · Cited by 196
HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory
Timrov, I., Marzari, N., & Cococcioni, M. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2022.108455 · Cited by 201
The Role of the Copper Oxidation State in the Electrocatalytic Reduction of CO 2 into Valuable Hydrocarbons
Velasco‐Vélez, J., Jones, T. E., Gao, D., Carbonio, E. A., Arrigo, R., Hsu, C.-J., Huang, Y., Dong, C., Chen, J., Lee, J., et al. (2018) · ACS Sustainable Chemistry & Engineering · doi:10.1021/acssuschemeng.8b05106 · Cited by 189
Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets
Backes, C., Campi, D., Szydłowska, B. M., Synnatschke, K., Ojala, E., Rashvand, F., Harvey, A., Griffin, A. J., Sofer, Z., Marzari, N., et al. (2019) · ACS Nano · doi:10.1021/acsnano.9b02234 · Cited by 180
Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory
Balachandran, P. V., Emery, A., Gubernatis, J. E., Lookman, T., Wolverton, C. M., & Zunger, A. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.043802 · Cited by 186
Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape
Choudhary, K. K., DeCost, B., & Tavazza, F. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.083801 · Cited by 185
Black-phosphorus-analogue tin monosulfide: an emerging optoelectronic two-dimensional material for high-performance photodetection with improved stability under ambient/harsh conditions
Huang, W., Xie, Z., Fan, T., Li, J., Wang, Y., Wu, L., Ma, D., Li, Z., Ge, Y., Huang, Z. N., et al. (2018) · Journal of Materials Chemistry C · doi:10.1039/c8tc03284j · Cited by 181
Structural Instabilities Related to Highly Anharmonic Phonons in Halide Perovskites
Marronnier, A., Lee, H., Geffroy, B., Even, J., Bonnassieux, Y., & Roma, G. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b00807 · Cited by 178
Exploring dopant effects in stannic oxide nanoparticles for CO2 electro-reduction to formate
Ko, Y., Kim, J.-Y., Lee, W. H., Kim, M. G., Seong, T., Park, J., Jeong, Y., Min, B. K., Lee, W., Lee, D. K., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-29783-7 · Cited by 185
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2
Dickens, C. F., & Nørskov, J. K. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b03481 · Cited by 165
Origin of Nanoscale Friction Contrast between Supported Graphene, MoS 2 , and a Graphene/MoS 2 Heterostructure
Vazirisereshk, M. R., Ye, H., Ye, Z., Otero‐de‐la‐Roza, A., Zhao, M., Gao, Z., Johnson, A. T. C., Johnson, E. R., Carpick, R. W., & Martini, A. (2019) · Nano Letters · doi:10.1021/acs.nanolett.9b02035 · Cited by 170
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
Dasenbrock‐Gammon, N., Snider, E., McBride, R., Pasan, H., Durkee, D., Khalvashi-Sutter, N., Munasinghe, S., Dissanayake, S., Lawler, K. V., Salamat, A., et al. (2023) · Nature · doi:10.1038/s41586-023-05742-0 · Cited by 161
“The importance of describing the f electrons with DFT+U was tested by performing structural optimizations with the f electrons in core (using the pslibrary 73 PAW 74 pseudopotential for the metal) and with no Hubbard correction applied.”
Method
Retracted
Coherent order parameter oscillations in the ground state of the excitonic insulator Ta 2 NiSe 5
Werdehausen, D., Takayama, T., Höppner, M., Albrecht, G., Rost, A. W., Lu, Y., Manske, D., Takagi, H., & Kaiser, S. (2018) · Science Advances · doi:10.1126/sciadv.aap8652 · Cited by 154
Magnetism-mediated thermoelectric performance of the Cr-doped bismuth telluride tetradymite
Vaney, J., Yamini, S. A., Takaki, H., Kobayashi, K., Kobayashi, N., & Mori, T. (2019) · Materials Today Physics · doi:10.1016/j.mtphys.2019.03.004 · Cited by 151
Giant hardening response in AlMgZn(Cu) alloys
Stemper, L., Tunes, M. A., Dumitraschkewitz, P., Martín, F. M., Tosone, R., Marchand, D., Curtin, W. A., Uggowitzer, P. J., & Pogatscher, S. (2020) · Acta Materialia · doi:10.1016/j.actamat.2020.116617 · Cited by 151
Operando Structure–Activity–Stability Relationship of Iridium Oxides during the Oxygen Evolution Reaction
Mom, R. V., Falling, L. J., Kasian, O. I., Algara‐Siller, G., Teschner, D., Crabtree, R. H., Knop‐Gericke, A., Mayrhofer, K. J. J., Velasco‐Vélez, J., & Jones, T. E. (2022) · ACS Catalysis · doi:10.1021/acscatal.1c05951 · Cited by 157
High-throughput computational screening for solid-state Li-ion conductors
Kahle, L., Marcolongo, A., & Marzari, N. (2020) · Energy & Environmental Science · doi:10.1039/c9ee02457c · Cited by 145
Mobility of two-dimensional materials from first principles in an accurate and automated framework
Sohier, T. D. P., Campi, D., Marzari, N., & Gibertini, M. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.114010 · Cited by 140
Significant enhancement in thermoelectric performance of Mg3Sb2 from bulk to two-dimensional mono layer
Huang, S. X., Wang, Z., Xiong, R., Yu, H., & Shi, J. (2019) · Nano Energy · doi:10.1016/j.nanoen.2019.05.028 · Cited by 141
Tunable Optical Properties and Charge Separation in CH 3 NH 3 Sn x Pb 1– x I 3 /TiO 2 -Based Planar Perovskites Cells
Feng, H., Paudel, T. R., Tsymbal, E. Y., & Zeng, X. C. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b04015 · Cited by 133
First-principles study of electron and hole mobilities of Si and GaAs
Ma, J., Nissimagoudar, A. S., & Li, W. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.045201 · Cited by 134
Superior Performance of Microporous Aluminophosphate with LTA Topology in Solar‐Energy Storage and Heat Reallocation
Krajnc, A., Varlec, J., Mazaj, M., Ristić, A., Logar, N. Z., & Mali, G. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201601815 · Cited by 131
Room-temperature ferroelectric switching of spin-to-charge conversion in germanium telluride
Varotto, S., Nessi, L., Cecchi, S., Sławińska, J., Noël, P., Petrò, S., Fagiani, F., Novati, A., Cantoni, M., Petti, D., et al. (2021) · Nature Electronics · doi:10.1038/s41928-021-00653-2 · Cited by 136
Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La 3 Ni 2 O 7 under pressure
Shilenko, D. A., & Leonov, I. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.125105 · Cited by 133
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator
Marrazzo, A., Gibertini, M., Campi, D., Mounet, N., & Marzari, N. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.117701 · Cited by 125
Accelerated Screening of Thermoelectric Materials by First‐Principles Computations of Electron–Phonon Scattering
Samsonidze, G. G., & Kozinsky, B. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201800246 · Cited by 125
Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction
Cometto, C., Ugolotti, A., Grazietti, E., Moretto, A., Bottaro, G., Armelao, L., Valentin, C. D., Calvillo, L., & Granozzi, G. (2021) · npj 2D Materials and Applications · doi:10.1038/s41699-021-00243-y · Cited by 132
Synthesis and Microwave Absorption Properties of BiFeO3 Nanowire-RGO Nanocomposite and First-Principles Calculations for Insight of Electromagnetic Properties and Electronic Structures
Moitra, D., Dhole, S., Ghosh, B. K., Chandel, M., Jani, R. K., Patra, M. K., Vadera, S. R., & Ghosh, N. N. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b02836 · Cited by 124
Fault-tolerant quantum simulations of chemistry in first quantization
Su, Y., Berry, D. W., Wiebe, N., Rubin, N., & Babbush, R. (2021) · PRX Quantum · doi:10.1103/prxquantum.2.040332 · Cited by 123
Inverse kinetic isotope effects in the oxygen reduction reaction at platinum single crystals
Yang, Y., Agarwal, R. G., Hutchison, P., Rizo, R., Soudackov, A. V., Lu, X., Herrero, E., Feliu, J. M., Hammes-Schiffer, S., Mayer, J. M., et al. (2023) · Nature Chemistry · doi:10.1038/s41557-022-01084-y · Cited by 123
Strain-stabilized superconductivity
Ruf, J. P., Paik, H., Schreiber, N. J., Nair, H. P., Miao, L., Kawasaki, J. K., Nelson, J. N., Faeth, B. D., Lee, Y., Goodge, B. H., et al. (2021) · Nature Communications · doi:10.1038/s41467-020-20252-7 · Cited by 131
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations
Mi, W., Luo, K., Trickey, S. B., & Pavanello, M. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00758 · Cited by 120
Quantum ESPRESSO : One Further Step toward the Exascale
Carnimeo, I., Affinito, F., Baroni, S., Baseggio, O., Bellentani, L., Bertossa, R., Delugas, P., Ruffino, F. F., Orlandini, S., Spiga, F., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00249 · Cited by 131
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Monacelli, L., Errea, I., Calandra, M., & Mauri, F. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.024106 · Cited by 120
Surface Electron-Hole Rich Species Active in the Electrocatalytic Water Oxidation
Velasco‐Vélez, J., Carbonio, E. A., Chuang, C., Hsu, C.-J., Lee, J., Arrigo, R., Hävecker, M., Wang, R., Plodinec, M., Wang, F. R., et al. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c01655 · Cited by 116
On the Operando Structure of Ruthenium Oxides during the Oxygen Evolution Reaction in Acidic Media
Deka, N., Jones, T. E., Falling, L. J., Sandoval-Díaz, L.-E., Lunkenbein, T., Velasco‐Vélez, J., Chan, T., Chuang, C., Knop‐Gericke, A., & Mom, R. V. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c01607 · Cited by 122
High-throughput computational screening for solid-state Li-ion conductors
Kahle, L., Marcolongo, A., & Marzari, N. (2024) · doi:10.24435/materialscloud:vg-ya · Cited by 117
Reconfigurable Multifunctional van der Waals Ferroelectric Devices and Logic Circuits
Ram, A., Maity, K. P., Marchand, C., Mahmoudi, A., Kshirsagar, A. R., Soliman, M. A., Taniguchi, T., Watanabe, K., Doudin, B., Ouerghi, A., et al. (2023) · ACS Nano · doi:10.1021/acsnano.3c07952 · Cited by 120
Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems
Yao, Y., & Kanai, Y. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4984939 · Cited by 114
First-principles calculation of nonlinear optical responses by Wannier interpolation
Wang, C., Liu, X., Kang, L., Gu, B.-L., Xu, Y., & Duan, W. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.115147 · Cited by 108
Intrinsic spin Hall conductivity of the semimetals MoTe2 and WTe2
Zhou, J., Qiao, J., Bournel, A., & Zhao, W. S. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.060408 · Cited by 107
Increasing the Oxygen-Evolution Reaction Performance of Nanotubular Titanium Oxynitride-Supported Ir Nanoparticles by a Strong Metal–Support Interaction
Bele, M., Jovanovič, P., Marinko, Ž., Drev, S., Šelih, V. S., Kovač, J., Gaberšček, M., Podboršek, G. K., Dražić, G., Hodnik, N., et al. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c03688 · Cited by 101
Learning from data to design functional materials without inversion symmetry
Balachandran, P. V., Young, J., Lookman, T., & Rondinelli, J. M. (2017) · Nature Communications · doi:10.1038/ncomms14282 · Cited by 93
Understanding the Strong Metal–Support Interaction (SMSI) Effect in CuxNi1–x/CeO2 (0 < x < 1) Nanoparticles for Enhanced Catalysis
Figueiredo, W. T., Mea, G. B. D., Segala, M., Baptista, D. L., Escudero, C., Pérez‐Dieste, V., & Bernardi, F. (2019) · ACS Applied Nano Materials · doi:10.1021/acsanm.9b00569 · Cited by 96
Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials
Hutchison, P., Rice, P. S., Warburton, R. E., Raugei, S., & Hammes‐Schiffer, S. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.2c05779 · Cited by 96
Designing Highly Efficient and Long‐Term Durable Electrocatalyst for Oxygen Evolution by Coupling B and P into Amorphous Porous NiFe‐Based Material
Hu, F., Wang, H., Zhang, Y., Shen, X., Zhang, G., Pan, Y., Miller, J. T., Wang, K., Zhu, S., Yang, X., et al. (2019) · Small · doi:10.1002/smll.201901020 · Cited by 94
Ultrafast charge ordering by self-amplified exciton–phonon dynamics in TiSe2
Lian, C., Zhang, S., Hu, S., Guan, M., & Meng, S. (2020) · Nature Communications · doi:10.1038/s41467-019-13672-7 · Cited by 91
Sb2Te3 crystal a potential absorber material for broadband photodetector: A first-principles study
Lawal, A., Shaari, A., Ahmed, R., & Jarkoni, N. (2017) · Results in Physics · doi:10.1016/j.rinp.2017.06.040 · Cited by 88
Local Disorder-Induced Elevation of Intrinsic Anomalous Hall Conductance in an Electron-Doped Magnetic Weyl Semimetal
Shen, J., Yao, Q., Zeng, Q., Sun, H., Xi, X., Wu, G., Wang, W., Shen, B., Liu, Q., & Liu, E. (2020) · Physical Review Letters · doi:10.1103/physrevlett.125.086602 · Cited by 90
Metastable hexagonal close-packed palladium hydride in liquid cell TEM
Hong, J., Bae, J., Jo, H., Park, H., Lee, S., Hong, S. J., Chun, H., Cho, M. K., Kim, J., Kim, J., et al. (2022) · Nature · doi:10.1038/s41586-021-04391-5 · Cited by 97
Band Gap Reduction in ZnO and ZnS by Creating Layered ZnO/ZnS Heterostructures
Torabi, A., & Staroverov, V. N. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00687 · Cited by 90
Unconventional spin Hall effects in nonmagnetic solids
Roy, A., Guimarães, M. H. D., & Sławińska, J. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.045004 · Cited by 96
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
Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe
Saha, S. K., & Dutta, G. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.125209 · Cited by 90
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃
Ricca, C., Timrov, I., Cococcioni, M., Marzari, N., & Aschauer, U. (2020) · doi:10.7892/boris.145689 · Cited by 88
Are multiple oxygen species selective in ethylene epoxidation on silver?
Carbonio, E. A., Rocha, T. C. R., Klyushin, A. Y., Píš, I., Magnano, E., Nappini, S., Piccinin, S., Knop‐Gericke, A., Schlögl, R., & Jones, T. E. (2017) · Chemical Science · doi:10.1039/c7sc04728b · Cited by 88
Machine learning for metallurgy I. A neural-network potential for Al-Cu
Marchand, D., Jain, A., Glensk, A., & Curtin, W. A. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.103601 · Cited by 89
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Floris, A., Timrov, I., Himmetoḡlu, B., Marzari, N., de Gironcoli, S., & Cococcioni, M. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.064305 · Cited by 90
Strain-stabilized superconductivity
Ruf, J., Paik, H., Schreiber, N. J., Nair, H. P., Miao, L., Kawasaki, J. K., Nelson, J. N., Faeth, B. D., Lee, Y., Goodge, B. H., et al. (2021) · RePEc: Research Papers in Economics · Cited by 86
Exploring the origin of ultralow thermal conductivity in layered BiOCuSe
Saha, S. K. (2015) · Physical Review B · doi:10.1103/physrevb.92.041202 · Cited by 83
Photochemical Water Splitting by Bismuth Chalcogenide Topological Insulators
Rajamathi, C. R., Gupta, U., Pal, K., Kumar, N., Yang, H., Sun, Y., Shekhar, C., Yan, B., Parkin, S., Waghmare, U. V., et al. (2017) · ChemPhysChem · doi:10.1002/cphc.201700344 · Cited by 81
Nanoscale Active Sites for the Hydrogen Evolution Reaction on Low Carbon Steel
Yule, L. C., Shkirskiy, V., Aarons, J., West, G. D., Bentley, C. L., Shollock, B. A., & Unwin, P. R. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b07216 · Cited by 78
Conductivitylike Gilbert Damping due to Intraband Scattering in Epitaxial Iron
Khodadadi, B., Rai, A., Sapkota, A., Srivastava, A., Nepal, B., Lim, Y., Smith, D. A., Mewes, C. K. A., Budhathoki, S., Hauser, A. J., et al. (2020) · Physical Review Letters · doi:10.1103/physrevlett.124.157201 · Cited by 81
Boosting sodium-ion battery performance using an antimony nanoparticle self-embedded in a 3D nitrogen-doped carbon framework anode
Nguyen, A., Le, H. T. T., Verma, R., Vu, D.-L., & Park, C. (2021) · Chemical Engineering Journal · doi:10.1016/j.cej.2021.132359 · Cited by 84
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Melander, M., Jónsson, E. Ö., Mortensen, J. J., Vegge, T., & Lastra, J. M. G. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00815 · Cited by 79
Projector augmented-wave pseudopotentials for uranium-based compounds
Torres, E., & Kaloni, T. P. (2019) · Computational Materials Science · doi:10.1016/j.commatsci.2019.109237 · Cited by 79
Selective Synthesis of a Salt and a Cocrystal of the Ethionamide–Salicylic Acid System
Bernasconi, D., Bordignon, S., Rossi, F., Priola, E., Nervi, C., Gobetto, R., Voinovich, D., Hasa, D., Duong, N. T., Nishiyama, Y., et al. (2019) · Crystal Growth & Design · doi:10.1021/acs.cgd.9b01299 · Cited by 83
Tuning the Band Gap in the Halide Perovskite CsPbBr 3 through Sr Substitution
Straus, D. B., & Cava, R. J. (2022) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.2c09275 · Cited by 83
Unconventional Superconductivity in YPtBi and Related Topological Semimetals
Meinert, M. (2016) · Physical Review Letters · doi:10.1103/physrevlett.116.137001 · Cited by 79
Carrier- and strain-tunable intrinsic magnetism in two-dimensional MAX3 transition metal chalcogenides
Chittari, B. L., Lee, D., Banerjee, N., MacDonald, A. H., Hwang, E. H., & Jung, J. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.085415 · Cited by 78

Authors: Dal Corso, A.
Venue: Computational Materials Science
Publisher: Elsevier BV
Published: 2014-12
Volume: 95
Pages: 337-350
ISSN: 0927-0256 (ISSN-L)
DOI: 10.1016/j.commatsci.2014.07.043
OpenAlex: W2051427315
Cited by: 2,016
References: 48
Citations by year: 2026: 254 · 2025: 298 · 2024: 256 · 2023: 271 · 2022: 243 · 2021: 222 · 2020: 154 · 2019: 110 · 2018: 93 · 2017: 60 · 2016: 35 · 2015: 18 · 2014: 1
FWCI: 18.91
Type: journal article
Language: en
Open access: closed
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
Locations: Computational Materials Science (publishedVersion)
SDL (submittedVersion)
Funders: Ministero dell’Istruzione, dell’Università e della Ricerca
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
Keywords: pseudopotentials, periodic table, ultrasoft pseudopotentials, lattice parameters, relativistic pseudopotentials, lanthanides, actinides

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Pseudopotentials periodic table: From H to Pu

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cites

Cited by

Related

Metadata

Record

About these checks