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

Items 101–200 of 1,000

Control of magnetism in bilayer CrI 3 by an external electric field
Morell, E. S., León, A. M., Miwa, R. H., & Vargas, P. F. (2019) · 2D Materials · doi:10.1088/2053-1583/ab04fb · Cited by 78
Ab Initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Water
Zeng, H., Rozsa, V. F., Nie, N. X., Zhang, Z., Pham, T. A., Galli, G., & Dauphas, N. (2019) · ACS Earth and Space Chemistry · doi:10.1021/acsearthspacechem.9b00180 · Cited by 79
A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids
Cordova, M., Engel, E. A., Stefaniuk, A., Paruzzo, F. M., Hofstetter, A., Ceriotti, M., & Emsley, L. (2022) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.2c03854 · Cited by 82
Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields
Schaaf, L. L., Fako, E., De, S., Schäfer, A., & Cśanyi, G. (2023) · npj Computational Materials · doi:10.1038/s41524-023-01124-2 · Cited by 99
Expansion of the Materials Cloud 2D Database
Campi, D., Mounet, N., Gibertini, M., Pizzi, G., & Marzari, N. (2023) · ACS Nano · doi:10.1021/acsnano.2c11510 · Cited by 86
Nanoscale electrochemical visualization of grain-dependent anodic iron dissolution from low carbon steel
Yule, L. C., Shkirskiy, V., Aarons, J., West, G. D., Shollock, B. A., Bentley, C. L., & Unwin, P. R. (2019) · Electrochimica Acta · doi:10.1016/j.electacta.2019.135267 · Cited by 74
Theoretical Insights into Nitrogen-Doped Graphene-Supported Fe, Co, and Ni as Single-Atom Catalysts for CO 2 Reduction Reaction
Yang, Y. T., Li, J., Zhang, C., Yang, Z., Sun, P., Liu, S., & Cao, Q. (2022) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c09740 · Cited by 76
Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2
Wu, Y., Wang, J.-Y., Li, Y.-B., Zhou, J., Wang, B., Yang, A., Wang, L.-W., Hwang, H., & Cui, Y. (2022) · Nature Communications · doi:10.1038/s41467-022-30516-z · Cited by 61
Fe-Doped NiCo2Se4 Nanorod Arrays as Electrocatalysts for Overall Electrochemical Water Splitting
Rathore, D., Ghosh, S., Chowdhury, J., & Pande, S. (2023) · ACS Applied Nano Materials · doi:10.1021/acsanm.3c00265 · Cited by 72
Predicting electronic structures at any length scale with machine learning
Fiedler, L., Modine, N. A., Schmerler, S., Vogel, D. J., Popoola, G. A., Thompson, A. P., Rajamanickam, S., & Cangi, A. (2023) · npj Computational Materials · doi:10.1038/s41524-023-01070-z · Cited by 83
Nanoscale Scanning Electrochemical Cell Microscopy and Correlative Surface Structural Analysis to Map Anodic and Cathodic Reactions on Polycrystalline Zn in Acid Media
Shkirskiy, V., Yule, L. C., Daviddi, E., Bentley, C. L., Aarons, J., West, G. D., & Unwin, P. R. (2020) · Journal of The Electrochemical Society · doi:10.1149/1945-7111/ab739d · Cited by 76
Direct Observation of Fe‐Ge Ordering in Fe 5− x GeTe 2 Crystals and Resultant Helimagnetism
Ly, T. T., Park, J., Kim, K., Ahn, H., Lee, N. J., Kim, K., Park, T., Duvjir, G., Lâm, N. H., Jang, K., et al. (2021) · Advanced Functional Materials · doi:10.1002/adfm.202009758 · Cited by 71
Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis
Li, J., Liu, P., Mao, J., Yan, J., & Song, W. (2021) · Journal of Materials Chemistry A · doi:10.1039/d1ta01970h · Cited by 72
Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides
Costa, M., Focassio, B., Canonico, L. M., Cysne, T. P., Schleder, G. R., Muniz, R. B., Fazzio, A., & Rappoport, T. G. (2023) · Physical Review Letters · doi:10.1103/physrevlett.130.116204 · Cited by 78
Halogen substitutions leading to enhanced oxygen evolution and oxygen reduction reactions in metalloporphyrin frameworks
Wannakao, S., Maihom, T., Kongpatpanich, K., Limtrakul, J. P., & Promarak, V. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp06187k · Cited by 70
Operando DRIFTS-MS investigation on plasmon-thermal coupling mechanism of CO2 hydrogenation on Au/TiO2: The enhanced generation of oxygen vacancies
Wang, K., Cao, M., Lu, J., Lü, Y., Lau, C. H., Zheng, Y., & Fan, X. (2021) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2021.120341 · Cited by 70
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0312-y · Cited by 81
Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals
Cococcioni, M., & Marzari, N. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.033801 · Cited by 72
The chiral biquadratic pair interaction
Brinker, S., Dias, M. D. S., & Lounis, S. (2019) · New Journal of Physics · doi:10.1088/1367-2630/ab35c9 · Cited by 70
Electric Auxetic Effect in Piezoelectrics
Liu, J., Liu, S., Yang, J., & Liu, L. (2020) · Physical Review Letters · doi:10.1103/physrevlett.125.197601 · Cited by 68
Two-dimensional conductive metal–organic frameworks with dual metal sites toward the electrochemical oxygen evolution reaction
Li, J., Liu, P., Mao, J., Yan, J., & Song, W. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta10870g · Cited by 66
Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
Li, Z., Graziosi, P., & Neophytou, N. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.195201 · Cited by 75
Scalable Synthesis of Atomically Thin Gallium Telluride Nanosheets for Supercapacitor Applications
Siddique, S., Gowda, C. C., Tromer, R. M., Negedu, S. D., Gautam, A. R. S., Femi, O. E., Kumbhakar, P., Galvao, D. S., Chandra, A., & Tiwary, C. S. (2021) · ACS Applied Nano Materials · doi:10.1021/acsanm.1c00428 · Cited by 66
Redox dynamics and surface structures of an active palladium catalyst during methane oxidation
Yue, S., Praveen, C. S., Klyushin, A. Y., Fedorov, A., Hashimoto, M., Li, Q., Jones, T. E., Liu, P., Yu, W., Willinger, M., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-49134-y · Cited by 70
“All density functional theory (DFT) calculations were performed using theQuantumESPRESSOpackage 57 usingtheGGA-PBE formalism 77 with projected augmented wave pseudopotentials 78 taken from the PSlibrary 79 with a kinetic energy (charge density) cutoff of 55Ry (600Ry).”
Topology analysis for anomalous Hall effect in the noncollinear antiferromagnetic states of Mn3AN (A=Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt)
Huyen, V. T. N., Suzuki, M., Yamauchi, K., & Oguchi, T. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.094426 · Cited by 64
Electron-phonon scattering and thermoelectric transport in p -type PbTe from first principles
D’Souza, R., Cao, J., Querales-Flores, J. D., Fahy, S., & Savić, I. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.115204 · Cited by 64
Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations
Taddei, M., Tiana, D., Casati, N. P. M., van Bokhoven, J. A., Smit, B., & Ranocchiari, M. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp07801j · Cited by 64
Origin of Pyroelectricity in Ferroelectric HfO 2
Liu, J., Liu, S., Liu, L. H., Hanrahan, B., & Pantelides, S. T. (2019) · Physical Review Applied · doi:10.1103/physrevapplied.12.034032 · Cited by 64
Picoperovskites: The Smallest Conceivable Isolated Halide Perovskite Structures Formed within Carbon Nanotubes
Kashtiban, R. J., Patrick, C. E., Ramasse, Q. M., Walton, R. I., & Sloan, J. (2022) · Advanced Materials · doi:10.1002/adma.202208575 · Cited by 63
Defects and oxidation resilience in InSe
Xiao, K., Carvalho, A., & Neto, A. H. C. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.054112 · Cited by 62
Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials
Lian, C., Ali, Z. A., Kwon, H., & Wong, B. M. (2019) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.9b01046 · Cited by 62
Two-Dimensional Lead Monoxide: Facile Liquid Phase Exfoliation, Excellent Photoresponse Performance, and Theoretical Investigation
Xing, C., Chen, X., Huang, W., Song, Y., Li, J., Chen, S., Zhou, Y., Dong, B., Fan, D., Zhu, X., et al. (2018) · ACS Photonics · doi:10.1021/acsphotonics.8b01335 · Cited by 61
Gap Opening in Twisted Double Bilayer Graphene by Crystal Fields
Rickhaus, P., Zheng, G., Lado, J. L., Lee, Y., Kurzmann, A., Eich, M., Pisoni, R., Tong, C., Garreis, R., Gold, C., et al. (2019) · Nano Letters · doi:10.1021/acs.nanolett.9b03660 · Cited by 61
Drivers of zirconium isotope fractionation in Zr-bearing phases and melts: The roles of vibrational, nuclear field shift and diffusive effects
Méheut, M., Ibáñez-Mejía, M., & Tissot, F. L. H. (2020) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2020.09.028 · Cited by 60
The Impact of 5‐Hydroxymethylfurfural (HMF)‐Metal Interactions on the Electrochemical Reduction Pathways of HMF on Various Metal Electrodes
Lee, D. K., Kubota, S. R., Janes, A. N., Bender, M. T., Woo, J., Schmidt, J. R., & Choi, K. (2021) · ChemSusChem · doi:10.1002/cssc.202101037 · Cited by 61
Ethylene Epoxidation at the Phase Transition of Copper Oxides
Greiner, M. T., Jones, T. E., Klyushin, A. Y., Knop‐Gericke, A., & Schlögl, R. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05004 · Cited by 60
Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals
Cannelli, O., Colonna, N., Puppin, M., Rossi, T., Kinschel, D., Leroy, L., Löffler, J., Budarz, J., March, A. M., Doumy, G., et al. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c02403 · Cited by 63
Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe
Wang, H., Gopal, P., Picozzi, S., Stefano Curtarolo, A., Nardelli, M. B., & Sławińska, J. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0274-0 · Cited by 61
Symmetry-conserving maximally projected Wannier functions
Koepernik, K., Janson, O., Sun, Y., & van den Brink, J. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.235135 · Cited by 64
Re-examining the Chevrel phase Mo 6 S 8 cathode for Mg intercalation from an electronic structure perspective
Thöle, F., Wan, L. F., & Prendergast, D. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp03046c · Cited by 58
Accurate tight-binding Hamiltonians for two-dimensional and layered materials
Agapito, L. A., Fornari, M., Ceresoli, D., Ferretti, A., Stefano Curtarolo, A., & Nardelli, M. B. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.125137 · Cited by 58
T-square resistivity without Umklapp scattering in dilute metallic Bi2O2Se
Wang, J., Wu, J., Wang, T., Xu, Z., Wu, J., Hu, W., Ren, Z., Liu, S., Behnia, K., & Lin, X. (2020) · Nature Communications · doi:10.1038/s41467-020-17692-6 · Cited by 58
Evidence for Dominant Phonon-Electron Scattering in Weyl Semimetal WP 2
Osterhoudt, G. B., Wang, Y., Garcia, C. A. C., Plisson, V., Gooth, J., Felser, C., Narang, P., & Burch, K. S. (2021) · Physical Review X · doi:10.1103/physrevx.11.011017 · Cited by 56
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2019) · Apollo (University of Cambridge) · doi:10.17863/cam.64685 · Cited by 56
Engineering Lateral Heterojunction of Selenium‐Coated Tellurium Nanomaterials toward Highly Efficient Solar Desalination
Xing, C., Huang, D., Chen, S., Huang, Q., Zhou, C., Peng, Z., Li, J., Zhu, X., Liu, Y., Liu, Z., et al. (2019) · Advanced Science · doi:10.1002/advs.201900531 · Cited by 55
Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys
Diaf, M., Righi, H., Rached, H., Rached, D., & Beddiaf, R. (2023) · Journal of Electronic Materials · doi:10.1007/s11664-023-10589-2 · Cited by 55
Signature of Topological Surface Bands in Altermagnetic Weyl Semimetal CrSb
Lu, W., Feng, S., Wang, Y., Chen, D., Lin, Z., Liang, X., Liu, S., Feng, W., Yamagami, K., Liu, J., et al. (2025) · Nano Letters · doi:10.1021/acs.nanolett.5c00482 · Cited by 80
First-principles investigations of electron-hole inclusion effects on optoelectronic properties of Bi 2 Te 3 , a topological insulator for broadband photodetector
Lawal, A., Shaari, A., Ahmed, R., & Jarkoni, N. (2017) · Physica B Condensed Matter · doi:10.1016/j.physb.2017.05.048 · Cited by 55
Heterobilayers of 2D materials as a platform for excitonic superfluidity
Gupta, S., Kutana, A., & Yakobson, B. I. (2020) · Nature Communications · doi:10.1038/s41467-020-16737-0 · Cited by 58
Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2
Martino, E., Pisoni, A., Ćirić, L., Arakcheeva, A. V., Berger, H., Akrap, A., Putzke, C. M., Moll, P. J. W., Batistić, I., Tutiš, E., et al. (2020) · npj 2D Materials and Applications · doi:10.1038/s41699-020-0145-z · Cited by 52
Absence of conventional room-temperature superconductivity at high pressure in carbon-doped H3S
Wang, T., Hirayama, M., Nomoto, T., Koretsune, T., Arita, R., & Flores‐Livas, J. A. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.064510 · Cited by 56
Di-defects synergy boost electrocatalysis hydrogen evolution over two-dimensional heterojunctions
Cui, Y., Guo, X., Zhang, J., Li, X., Zhu, X., & Huang, W. (2021) · Nano Research · doi:10.1007/s12274-021-3545-2 · Cited by 55
Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
Palumbo, M., & Corso, A. D. (2017) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aa7dca · Cited by 54
The chiral biquadratic pair interaction
Brinker, S., Dias, M. D. S., & Lounis, S. (2019) · JuSER (Forschungszentrum Jülich) · Cited by 62
Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field
Youssef, M., Vliet, K. J. V., & Yildiz, B. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.126002 · Cited by 53
Charge density wave phase, Mottness, and ferromagnetism in monolayer 1T−NbSe2
Pasquier, D., & Yazyev, O. V. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.045114 · Cited by 53
Strong Electron-Phonon Coupling and its Influence on the Transport and Optical Properties of Hole-Doped Single-Layer InSe
Lugovskoĭ, A. V., Katsnelson, M. I., & Rudenko, A. N. (2019) · Physical Review Letters · doi:10.1103/physrevlett.123.176401 · Cited by 54
Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate
Morales‐Melgares, A., Časar, Ž., Moutzouri, P., Venkatesh, A., Cordova, M., Mohamed, A. K., Scrivener, K. L., Bowen, P., & Emsley, L. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.2c06749 · Cited by 52
Dynamics of the fcc-to-bcc phase transition in single-crystalline PdCu alloy nanoparticles
Jiang, Y., Duchamp, M., Ang, S. J., Yan, H., Tan, T. L., & Mirsaidov, U. M. (2023) · Nature Communications · doi:10.1038/s41467-022-35325-y · Cited by 55
Bimetallic MOF-derived CuO-Co3O4 heterostructures as high-capacity electrodes for asymmetric supercapacitors
Kumar, A., Satpathy, B. K., Goyal, P., Upadhyay, R., Kiapi, M. R. A., Jasuja, K., Menon, D., & Misra, S. K. (2025) · Chemical Engineering Journal · doi:10.1016/j.cej.2025.165685 · Cited by 59
Adsorption Behavior of Cellulose and Its Derivatives toward Ag(I) in Aqueous Medium: An AFM, Spectroscopic, and DFT Study
Zhu, C., Dobryden, I., Rydén, J., Öberg, S., Holmgren, A., & Mathew, A. P. (2015) · Langmuir · doi:10.1021/acs.langmuir.5b03228 · Cited by 52
Orthorhombic-to-monoclinic transition in Ta2NiSe5 due to a zone-center optical phonon instability
Subedi, A. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.083601 · Cited by 56
Dynamical stability of two-dimensional metals in the periodic table
Ono, S. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.165424 · Cited by 58
Writing and deleting skyrmions with electric fields in a multiferroic heterostructure
Li, C.-K., Yao, X.-P., & Chen, G. (2021) · Physical Review Research · doi:10.1103/physrevresearch.3.l012026 · Cited by 53
Ab initio electron-phonon interactions using atomic orbital wave functions
Agapito, L. A., & Bernardi, M. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.235146 · Cited by 51
Magnetoelectric multipoles in metals
Thöle, F., & Spaldin, N. A. (2018) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.2017.0450 · Cited by 51
Semimetallicity of free-standing hydrogenated monolayer boron from MgB 2
Tateishi, I., Cuong, N. T., Moura, C. A. S., Cameau, M., Ishibiki, R., Fujino, A., Okada, S., Yamamoto, A., Araki, M., Ito, S., et al. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.024004 · Cited by 51
Ultrathin SnTe films as a route towards all-in-one spintronics devices
Sławińska, J., Cerasoli, F., Gopal, P., Costa, M., Stefano Curtarolo, A., & Nardelli, M. B. (2020) · 2D Materials · doi:10.1088/2053-1583/ab6f7a · Cited by 53
Engineering phosphorous doped graphene quantum dots decorated on graphene hydrogel as effective photocatalyst and high-current density electrocatalyst for seawater splitting
Tam, T. V., Bhamu, K. C., Kim, M. J., Kang, S. G., Chung, J. S., Hur, S. H., & Choi, W. M. (2023) · Chemical Engineering Journal · doi:10.1016/j.cej.2023.148190 · Cited by 50
Oxidation of Ethylene on Oxygen Reconstructed Silver Surfaces
Jones, T. E., Wyrwich, R., Böcklein, S., Rocha, T. C. R., Carbonio, E. A., Knop‐Gericke, A., Schlögl, R., Günther, S., Wintterlin, J., & Piccinin, S. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b10074 · Cited by 50
Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy
Hart, L. S., Webb, J. L., Dale, S. E. C., Bending, S. J., Mucha‐Kruczyński, M., Wolverson, D., Chen, C., Avila, J., & Asensio, M. C. (2017) · Scientific Reports · doi:10.1038/s41598-017-05361-6 · Cited by 50
Microscopic origins of hydrodynamic transport in the type-II Weyl semimetal WP 2
Coulter, J., Sundararaman, R., & Narang, P. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.115130 · Cited by 50
Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems
Callsen, M., & Hamada, I. (2015) · Physical Review B · doi:10.1103/physrevb.91.195103 · Cited by 49
Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study
Rajaji, V., Pal, K., Sarma, S. C., Joseph, B., Peter, S. C., Waghmare, U. V., & Narayana, C. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.155158 · Cited by 49
Electrochemically active Ir NPs on graphene for OER in acidic aqueous electrolyte investigated by in situ and ex situ spectroscopies
Velasco‐Vélez, J., Jones, T. E., Streibel, V., Hävecker, M., Chuang, C., Frevel, L. J., Plodinec, M., Centeno, A., Zurutuza, A., Wang, R., et al. (2018) · Surface Science · doi:10.1016/j.susc.2018.10.021 · Cited by 48
Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides
Gao, W., & Chelikowsky, J. R. (2020) · Nano Letters · doi:10.1021/acs.nanolett.0c03511 · 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
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
Xu, W., Reuter, K., & Andersen, M. (2022) · Nature Computational Science · doi:10.1038/s43588-022-00280-7 · Cited by 48
Two-dimensional ferromagnetism in few-layer van der Waals crystals: Renormalized spin-wave theory and calculations
Li, Z., Cao, T., & Louie, S. G. (2018) · Journal of Magnetism and Magnetic Materials · doi:10.1016/j.jmmm.2018.04.064 · Cited by 48
Improving Cyclability of All‐Solid‐State Batteries via Stabilized Electrolyte–Electrode Interface with Additive in Poly(propylene carbonate) Based Solid Electrolyte
Didwal, P. N., Verma, R., Nguyen, A., Ramasamy, H. V., Lee, G., & Park, C. (2022) · Advanced Science · doi:10.1002/advs.202105448 · Cited by 49
The Extent, Nature, and Origin of K and Rb Depletions and Isotopic Fractionations in Earth, the Moon, and Other Planetary Bodies
Dauphas, N., Nie, N. X., Blanchard, M., Zhang, Z. J., Zeng, H., Hu, J. Y., Méheut, M., Visscher, C., Canup, R. M., & Hopp, T. (2022) · The Planetary Science Journal · doi:10.3847/psj/ac2e09 · Cited by 47
Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals
Timrov, I., Aquilante, F., Cococcioni, M., & Marzari, N. (2022) · PRX Energy · doi:10.1103/prxenergy.1.033003 · Cited by 58
Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials
Cao, K. N., Lambert, H., Radaelli, P. G., & Giustino, F. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.024420 · Cited by 46
Hybrid k·p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS2 , MoSe2 , WS2 , and WSe2
Ruiz‐Tijerina, D. A., Danovich, M., Yelgel, C., Zólyomi, V., & Fal’ko, V. I. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.035411 · Cited by 47
Giant spin Hall effect in two-dimensional monochalcogenides
Sławińska, J., Cerasoli, F. T., Wang, H., Postorino, S., Supka, A., Stefano Curtarolo, A., Fornari, M., & Nardelli, M. B. (2019) · 2D Materials · doi:10.1088/2053-1583/ab0146 · Cited by 46
Uncovering electron-phonon scattering and phonon dynamics in type-I Weyl semimetals
Coulter, J., Osterhoudt, G. B., Garcia, C. A. C., Wang, Y., Plisson, V., Shen, B., Ni, N., Burch, K. S., & Narang, P. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.220301 · Cited by 50
Flat bands and gaps in twisted double bilayer graphene
Culchac, F. J., Grande, R. R. D., Capaz, R. B., Chico, L., & Morell, E. S. (2020) · Nanoscale · doi:10.1039/c9nr10830k · Cited by 47
Exploring Trends on Coupling Mechanisms toward C3 Product Formation in CO(2)R
Tang, M. T., Peng, H., Stenlid, J. H., & Abild‐Pedersen, F. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c07553 · Cited by 47
Decoherence of nitrogen-vacancy spin ensembles in a nitrogen electron-nuclear spin bath in diamond
Park, H., Lee, J., Han, S.-W., Oh, S., & Seo, H. (2022) · npj Quantum Information · doi:10.1038/s41534-022-00605-4 · Cited by 54
Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq)
Dupuis, R., Benoit, M., Tuckerman, M. E., & Méheut, M. (2017) · Accounts of Chemical Research · doi:10.1021/acs.accounts.6b00607 · Cited by 46
Role of surface functional groups to superconductivity in Nb2C-MXene: Experiments and density functional theory calculations
Wang, K., Jin, H., Li, H., Mao, Z., Tang, L., Huang, D., Liao, J.-H., & Zhang, J. (2021) · Surfaces and Interfaces · doi:10.1016/j.surfin.2021.101711 · Cited by 46
Two-dimensional heavy fermions in the van der Waals metal CeSiI
Posey, V. A., Turkel, S., Rezaee, M., Devarakonda, A., Kundu, A. K., Ong, C. S., Thinel, M., Chica, D. G., Vitalone, R. A., Jing, R., et al. (2024) · Nature · doi:10.1038/s41586-023-06868-x · Cited by 45
Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy
Mattioli, G., Zaharieva, I., Dau, H., & Guidoni, L. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b05174 · Cited by 44
Deconvolution of octahedral Pt3Ni nanoparticle growth pathway from in situ characterizations
Shen, X., Zhang, C., Zhang, S., Dai, S., Zhang, G., Ge, M., Pan, Y., Sharkey, S. M., Graham, G. W., Hunt, A. H., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-06900-z · Cited by 45
Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning
Rück, M., Garlyyev, B., Mayr, F., Bandarenka, A. S., & Gagliardi, A. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c00214 · Cited by 45
Pressure-induced phase transitions in the topological crystalline insulator SnTe and its comparison with semiconducting SnSe: Raman and first-principles studies
Pal, S., Arora, R., Roychowdhury, S., Harnagea, L., Saurabh, K., Shenoy, S., Muthu, D. V. S., Biswas, K., Waghmare, U. V., & Sood, A. K. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.155202 · Cited by 45
Direct Growth of Germanene at Interfaces between Van der Waals Materials and Ag(111)
Suzuki, S., Iwasaki, T., Silva, K. K. H. D., Suehara, S., Watanabe, K., Taniguchi, T., Moriyama, S., Yoshimura, M., Aizawa, T., & Nakayama, T. (2020) · Advanced Functional Materials · doi:10.1002/adfm.202007038 · Cited by 45
Carbide-directed enhancement of electrochemical hydrogen evolution reaction on tungsten carbide–oxide heterostructure
Ngo, Y. T., Bhamu, K. C., Voronova, A., Jana, J., Kang, S. G., Chung, J. S., Choi, W. M., Jang, J. H., Hur, S. H., & Seo, B. (2022) · Chemical Engineering Journal · doi:10.1016/j.cej.2022.137915 · Cited by 43
Identification of potential solid-state Li-ion conductors with semi-supervised learning
Laskowski, F. A. L., McHaffie, D. B., & See, K. A. (2023) · Energy & Environmental Science · doi:10.1039/d2ee03499a · Cited by 46
Effect of MOF-derived nanoparticle-cumulated flower-like CoFe@C coated composites on hydrogenation/dehydrogenation performance of MgH2
Li, F., Huang, Z., Wang, Y., Wu, L., Guan, S., Wang, Y., Liu, Y., Cheng, S., Wu, J., Hu, J., et al. (2024) · Chemical Engineering Journal · doi:10.1016/j.cej.2024.150008 · Cited by 44

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