Pseudopotentials periodic table: From H to Pu

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

Decoupling the catalytic and degradation mechanisms of cobalt active sites during acidic water oxidation

Simondson, D., Tesch, M. F., Spanos, I., Jones, T. E., Guo, J., Kerr, B. V., Chatti, M., Bonke, S. A., Golnak, R., Johannessen, B., et al. (2025) · Nature Energy · doi:10.1038/s41560-025-01812-x · Cited by 57

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

Luo, K., Karasiev, V. V., & Trickey, S. B. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.075116 · Cited by 44

Red persistent and photostimulable phosphor SrLiAl 3 N 4 :Eu 2+

Zhang, S., Song, Z., Wang, S., Wang, Z., Wang, F., & Liu, Q. (2020) · Journal of Materials Chemistry C · doi:10.1039/d0tc00277a · Cited by 44

Heterobilayers of 2D materials as a platform for excitonic superfluidity

Gupta, S., Kutana, A., & Yakobson, B. I. (2020) · RePEc: Research Papers in Economics · Cited by 44

Infrared phonon spectra of quasi-one-dimensional Ta2NiSe5 and Ta2NiS5

Larkin, T. I., Dawson, R. D., Höppner, M., Takayama, T., Isobe, M., Mathis, Y.-L., Takagi, H., Keimer, B., & Boris, A. V. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.125113 · Cited by 43

Layer-dependent electronic and magnetic properties of Nb 3 I 8

Conte, F., Ninno, D., & Cantele, G. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033001 · Cited by 43

Design and Synthesis of Nitrogen‐Rich Azo‐Bridged Furoxanylazoles as High‐Performance Energetic Materials

Larin, A. А., Shaferov, A. V., Kulikov, A. S., Пивкина, А. Н., Monogarov, K. A., Дмитриенко, А. О., Ananyev, I. V., Khakimov, D. V., Fershtat, L. L., & Makhova, N. N. (2021) · Chemistry - A European Journal · doi:10.1002/chem.202101987 · Cited by 44

Hexagonal-to-base-centered-orthorhombic 4 Q charge density wave order in kagome metals KV 3 Sb 5 , RbV 3 Sb 5 , and CsV 3 Sb 5

Subedi, A. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.015001 · Cited by 46

Phonon-mediated superconductivity in the metal-bonded perovskite Al 4 H up to 54 K under ambient pressure

He, Y., Lü, J., Wang, X., & Shi, J. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.054515 · Cited by 43

Improved electronic structure and magnetic exchange interactions in transition metal oxides

Gopal, P., Gennaro, R. D., Gusmão, M. S. D. S., Orabi, R. A. R. A., Wang, H., Stefano Curtarolo, A., Fornari, M., & Nardelli, M. B. (2017) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aa8643 · Cited by 42

Germanene and stanene on two-dimensional substrates: Dirac cone and Z2 invariant

Ni, Z., Minamitani, E., Ando, Y., & Watanabe, S. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.075427 · Cited by 44

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Pasquier, D., & Yazyev, O. V. (2019) · 2D Materials · doi:10.1088/2053-1583/ab0188 · Cited by 45

Ambient-pressure Dirac electron system in the quasi-two-dimensional molecular conductor α−(BETS)2I3

Kitou, S., Tsumuraya, T., Sawahata, H., Ishii, F., Hiraki, K., Nakamura, T., Katayama, N., & Sawa, H. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.035135 · Cited by 43

Novel geopolymer composite based on oil shale and chitosan for enhanced uranium (VI) adsorption: Experimental and theoretical approaches

Majdoubi, H., Şimşek, S., Billah, R. E. K., Koçak, N., Kaya, S., Tamraoui, Y., Katin, K. P., Hannache, H., & Marzouki, R. (2024) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2024.123951 · Cited by 42

Pharmaceutical Salts of Fenbendazole with Organic Counterions: Structural Analysis and Solubility Performance

Surov, A. O., Vasilev, N. A., Vener, M. V., Parashchuk, O. D., Churakov, A. V., Magdysyuk, O. V., & Perlovich, G. L. (2021) · Crystal Growth & Design · doi:10.1021/acs.cgd.1c00413 · Cited by 41

Soft and transferable pseudopotentials from multi-objective optimization

Shojaei, M. F., Pask, J. E., Medford, A. J., & Suryanarayana, P. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2022.108594 · Cited by 42

Electronic properties and interlayer coupling of twisted MoS2/NbSe2 heterobilayers

Conte, F., Ninno, D., & Cantele, G. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.155429 · Cited by 41

Tuning the Photoluminescence and Raman Response of Single-Layer WS2 Crystals Using Biaxial Strain

Michail, A., Anestopoulos, D., Delikoukos, N., Grammatikopoulos, S., Tsirkas, S. A., Lathiotakis, N. N., Frank, O., Filintoglou, K., Parthenios, J., & Papagelis, K. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.2c06933 · Cited by 44

Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

Hilleke, K. P., Wang, X., Luo, D., Geng, N., Wang, B., Belli, F., & Zurek, E. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.014511 · Cited by 45

Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers

Yao, F., Multian, V., Wang, Z., Ubrig, N., Teyssier, J., Wu, F., Giannini, E., Gibertini, M., Gutiérrez‐Lezama, I., & Morpurgo, A. F. (2023) · Nature Communications · doi:10.1038/s41467-023-40723-x · Cited by 46

Spray Pyrolysis Regulated FeCo Alloy Anchoring on Nitrogen–Doped Carbon Hollow Spheres Boost the Performance of Zinc–Air Batteries

Huang, H., Liang, Q., Guo, H., Wang, Z., Yan, G., Wu, F., & Wang, J. (2024) · Small · doi:10.1002/smll.202310318 · Cited by 40

Stabilizing a Ru single atom catalyst through electronic metal–support interaction with a NiCo 2 O 4 support for overall water splitting and urea electrolysis

Gupta, A., Ghosh, S., Bhalothia, D., Thangarasu, S., Ghosh, B., Urkude, R. R., Chowdhury, J., & Pande, S. (2024) · Journal of Materials Chemistry A · doi:10.1039/d4ta04284k · Cited by 42

Strain-tuning for superconductivity in La3Ni2O7 thin films

Osada, M., Terakura, C., Kikkawa, A., Nakajima, M., Chen, H., Nomura, Y., Tokura, Y., & Tsukazaki, A. (2025) · Communications Physics · doi:10.1038/s42005-025-02154-6 · Cited by 50

First principles study of structural properties and electric field gradients in kaolinite

Richard, D., & Rendtorff, N. M. (2018) · Applied Clay Science · doi:10.1016/j.clay.2018.12.013 · Cited by 40

Prospecting chiral multisite interactions in prototypical magnetic systems

Brinker, S., Dias, M. D. S., & Lounis, S. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033240 · Cited by 43

Electronic and dynamical properties of CeRh2As2 : Role of Rh2As2 layers and expected orbital order

Ptok, A., Kapcia, K. J., Jochym, P. T., Łażewski, J., Oleś, A. M., & Piekarz, P. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.l041109 · Cited by 40

Heisenberg’s uncertainty principle in the PTOLEMY project: A theory update

Apponi, A., Betti, M. G., Borghesi, M., Boyarsky, A. M., Canci, N., Cavoto, G., Chang, C. L., Cheianov, V., Cheipesh, Y., Chung, W., et al. (2022) · Physical review. D/Physical review. D. · doi:10.1103/physrevd.106.053002 · Cited by 56

Single-Atom Catalysts Supported on the Graphene/Graphdiyne Heterostructure for Effective CO 2 Electroreduction

Yang, Y. T., Yang, Z., Zhang, C., Zhou, J., Liu, S., & Cao, Q. (2022) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.2c02020 · Cited by 40

Special quasiordered structures: Role of short-range order in the semiconductor alloy (GaN)1−x(ZnO)x

Liu, J., Fernández-Serra, M., & Allen, P. B. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.054207 · Cited by 39

Role of quantum confinement and interlayer coupling in CrI3 -graphene magnetic tunnel junctions

Heath, J. J., Costa, M., Nardelli, M. B., & Kuroda, M. A. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.195439 · Cited by 38

Intrinsic spin Hall effect in topological insulators: A first-principles study

Farzaneh, S. M., & Rakheja, S. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.114202 · Cited by 39

Understanding the metal-to-insulator transition in La1−xSrxCoO3−δ and its applications for neuromorphic computing

Zhang, S., & Galli, G. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00437-w · Cited by 43

Theoretical and experimental insights about the adsorption of uranyl ion on a new designed Vermiculite-Polymer composite

Şimşek, S., Kaya, S., Şenol, Z. M., Ulusoy, H. İ., Katin, K. P., Özer, A., Altunay, N., & Brahmia, A. (2022) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2022.118727 · Cited by 39

Use of DFT+U+J with linear response parameters to predict non-magnetic oxide band gaps with hybrid-functional accuracy

Lambert, D., & O’Regan, D. D. (2023) · Physical Review Research · doi:10.1103/physrevresearch.5.013160 · Cited by 44

First-principles calculations to investigate phonon dispersion, mechanical, elastic anisotropy and thermodynamic properties of an actinide-pnictide ceramic at high pressures/temperatures

Sahafi, M. H., Cholaki, E., & Bashir, A. I. (2024) · Results in Physics · doi:10.1016/j.rinp.2024.107495 · Cited by 38

Tailoring Metalloporphyrin Frameworks for an Efficient Carbon Dioxide Electroreduction: Selectively Stabilizing Key Intermediates with H-Bonding Pockets

Wannakao, S., Jumpathong, W., & Kongpatpanich, K. (2017) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.7b00839 · Cited by 37

Electrochemical deposition and plane-wave periodic DFT study on Dy2O3 nanoparticles and pseudocapacitance performance of Dy2O3/conductive polymer nanocomposite film

Shiri, H. M., Ehsani, A., & Behjatmanesh‐Ardakani, R. (2018) · Journal of the Taiwan Institute of Chemical Engineers · doi:10.1016/j.jtice.2018.09.017 · Cited by 38

Topological Dirac nodal loops in nonsymmorphic hydrogenated monolayer boron

Cuong, N. T., Tateishi, I., Cameau, M., Niibe, M., Umezawa, N., Slater, B., Yubuta, K., Kondo, T., Ogata, M., Okada, S., et al. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.195412 · Cited by 38

Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn

Marchand, D., & Curtin, W. A. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.053803 · Cited by 39

Clean Ir(111) and Pt(111) electronic surface states: A first-principle fully relativistic investigation

Corso, A. D. (2015) · Surface Science · doi:10.1016/j.susc.2015.03.013 · Cited by 39

Confining SnSe particles in nitrogen-doped carbon nanofibers: A free-standing, binder-free anode for potassium-ion batteries

Moon, C.-E., Nguyen, A., Yang, J. S., Nazir, A., Verma, R., & Park, C. (2023) · Carbon · doi:10.1016/j.carbon.2023.118741 · Cited by 39

Orbital-Resolved DFT +U for Molecules and Solids

Macke, E., Timrov, I., Marzari, N., & Ciacchi, L. C. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c01403 · Cited by 39

Electronic structure of single layer 1T-NbSe 2 : interplay of lattice distortions, non-local exchange, and Mott–Hubbard correlations

Kamil, E., Berges, J., Schönhoff, G., Rösner, M., Schüler, M., Sangiovanni, G., & Wehling, T. O. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aad215 · Cited by 37

Electronic structure of pristine and Ni-substituted La Fe O 3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Timrov, I., Agrawal, P., Zhang, X., Erat, S., Liu, R., Braun, A., Cococcioni, M., Calandra, M., Marzari, N., & Passerone, D. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033265 · Cited by 38

Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe2

Choi, B. K., Ulstrup, S., Gunasekera, S. M., Kim, J., Lim, S. Y., Moreschini, L., Oh, J. S., Chun, S., Jozwiak, C. M., Bostwick, A., et al. (2020) · ACS Nano · doi:10.1021/acsnano.0c01054 · Cited by 36

Molecular Analysis of the Unusual Stability of an IrNbO x Catalyst for the Electrochemical Water Oxidation to Molecular Oxygen (OER)

Spöri, C., Falling, L. J., Kroschel, M., Brand, C., Bonakdarpour, A., Kühl, S., Berger, D., Gliech, M., Jones, T. E., Wilkinson, D. P., et al. (2021) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.0c12609 · Cited by 37

Correlation between Electronic Configuration and Magnetic Stability in Dysprosium Single Atom Magnets

Donati, F., Pivetta, M., Wolf, C., Singha, A., Wäckerlin, C., Baltic, R., Fernandes, E., de Groot, J., Ahmed, S. L., Persichetti, L., et al. (2021) · Nano Letters · doi:10.1021/acs.nanolett.1c02744 · Cited by 39

Potential high-Tc superconductivity in YCeHx and LaCeHx under pressure

Song, P., Hou, Z., Nakano, K., Hongo, K., & Maezono, R. (2022) · Materials Today Physics · doi:10.1016/j.mtphys.2022.100873 · Cited by 37

The efficacy of rare-earth doped V2O5 photocatalyst for removal of pollutants from industrial wastewater

Kabir, M. H., Hossain, M. Z., Jalil, M. A., Ghosh, S., Hossain, M. M., Ali, M. A., Khandaker, M. U., Jana, D., Rahman, M. M., Hossain, M. K., et al. (2023) · Optical Materials · doi:10.1016/j.optmat.2023.114724 · Cited by 36

Layer-by-layer design of nanostructured thermoelectrics: First-principles study of ZnO:organic superlattices fabricated by ALD/MLD

Karttunen, A. J., Tynell, T., & Karppinen, M. J. (2016) · Nano Energy · doi:10.1016/j.nanoen.2016.02.028 · Cited by 36

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Pasquier, D., & Yazyev, O. V. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.235106 · Cited by 36

Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy

Jasiewicz, K., Wiendlocha, B., Górnicka, K., Gofryk, K., Gazda, M., Klimczuk, T., & Toboła, J. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.184503 · Cited by 38

Diffusion in GaN/AlN superlattices: DFT and EXAFS study

Aleksandrov, I. A., Малин, Т. В., Zhuravlev, K. S., Trubina, S. V., Эренбург, С. Б., Pecz, B., & Lebiadok, Y. V. (2020) · Applied Surface Science · doi:10.1016/j.apsusc.2020.146001 · Cited by 36

Topologically driven linear magnetoresistance in helimagnetic FeP

Campbell, D. J., Collini, J., Sławińska, J., Autieri, C., Wang, L., Wang, K., Wilfong, B., Eo, Y. S., Neves, P. M., Graf, D., et al. (2021) · npj Quantum Materials · doi:10.1038/s41535-021-00337-2 · Cited by 37

Prospecting chiral multisite interactions in prototypical magnetic systems

Brinker, S., dos Santos Dias, M., & Lounis, S. (2020) · RWTH Publications (RWTH Aachen) · Cited by 36

Lattice dynamics of the excitonic insulator Ta2Ni(Se1−xSx)5

Ye, M., Volkov, P. A., Lohani, H., Feldman, I., Kim, M., Kanigel, A., & Blumberg, G. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.045102 · Cited by 44

Co-Doped Ni9S8 Nanostructures for Electrocatalytic Water Splitting over a Wide pH Range

Rathore, D., Ghosh, S., Chowdhury, J., & Pande, S. (2022) · ACS Applied Nano Materials · doi:10.1021/acsanm.2c02842 · Cited by 36

Relay-Like Exchange Mechanism through a Spin Radical between TbPc2 Molecules and Graphene/Ni(111) Substrates

Marocchi, S., Candini, A., Klar, D., den Heuvel, W. V., Huang, H., Troiani, F., Corradini, V., Biagi, R., Renzi, V. D., Klyatskaya, S. V., et al. (2016) · ACS Nano · doi:10.1021/acsnano.6b04107 · Cited by 36

In situ Characterization of Nanoparticles Using Rayleigh Scattering

Santra, B., Shneider, M. N., & Car, R. (2017) · Scientific Reports · doi:10.1038/srep40230 · Cited by 36

Furfural hydrogenation, hydrodeoxygenation and etherification over MoO2 and MoO3: A combined experimental and theoretical study

Kojčinović, A., Kovačič, Ž., Huš, M., Likozar, B., & Grilc, M. (2020) · Applied Surface Science · doi:10.1016/j.apsusc.2020.148836 · Cited by 35

Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride

Lucrezi, R., Ferreira, P. P., Aichhorn, M., & Heil, C. (2024) · Nature Communications · doi:10.1038/s41467-023-44326-4 · Cited by 45

Stability of two-dimensional BN-Si structures

Sandoval, E. D., Hajinazar, S., & Kolmogorov, A. N. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.094105 · Cited by 35

Dispersion effects in SiO2 polymorphs: Anab initiostudy

Hay, H., Ferlat, G., Casula, M., Seitsonen, A. P., & Mauri, F. (2015) · Physical Review B · doi:10.1103/physrevb.92.144111 · Cited by 34

Sign switching of dimer correlations in SrCu2(BO3)2 under hydrostatic pressure

Bettler, S., Stoppel, L., Yan, Z., Gvasaliya, S. N., & Zheludev, A. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.012010 · Cited by 36

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Pfisterer, J. H. K., Nattino, F., Zhumaev, U. E., Breiner, M., Feliu, J. M., Marzari, N., & Domke, K. F. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c02752 · Cited by 35

Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors

Tolborg, K., & Iversen, B. B. (2021) · Chemistry of Materials · doi:10.1021/acs.chemmater.1c01409 · Cited by 35

Ilmenite-type MgTiO3 ceramics by complex (Mn1/2W1/2)4+ cation co-substitution producing improved microwave characteristics

Fang, Z., Yang, H., Yang, H., Xiong, Z., Zhang, X., Zhao, P., & Tang, B. (2021) · Ceramics International · doi:10.1016/j.ceramint.2021.04.148 · Cited by 36

Ultrathin Two-Dimensional Bimetal–Organic Framework Nanosheets as High-Performance Electrocatalysts for Benzyl Alcohol Oxidation

Song, Y., Yuan, M., Su, W., Guo, D., Chen, X., Sun, G., & Zhang, W. (2022) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.2c00082 · Cited by 34

Bulk band structure of Ru O 2 measured with soft x-ray angle-resolved photoemission spectroscopy

Lin, Z., Chen, D., Lu, W., Liang, X., Feng, S., Yamagami, K., Osiecki, J. R., Leandersson, M., Balasubramanian, T., Liu, J., et al. (2025) · Physical review. B./Physical review. B · doi:10.1103/physrevb.111.134450 · Cited by 46

Strong-coupling electron-phonon superconductivity in noncentrosymmetric quasi-one-dimensional K2Cr3As3

Subedi, A. (2015) · Physical Review B · doi:10.1103/physrevb.92.174501 · Cited by 33

Optoelectronic response of the type-I Weyl semimetals TaAs and NbAs from first principles

Garcia, C. A. C., Coulter, J., & Narang, P. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.013073 · Cited by 34

Cobalt atoms drive the anchoring of Co-TPP molecules to the oxygen-passivated Fe(0 0 1) surface

Calloni, A., Jagadeesh, M. S., Bussetti, G., Fratesi, G., Achilli, S., Picone, A., Lodesani, A., Brambilla, A., Goletti, C., Ciccacci, F., et al. (2019) · Applied Surface Science · doi:10.1016/j.apsusc.2019.144213 · Cited by 33

Theory of magnetism in the van der Waals magnet CrI3

Jaeschke‐Ubiergo, R., Morell, E. S., & Núñez, Á. S. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.174410 · Cited by 33

Tunable vertical ferroelectricity and domain walls by interlayer sliding in β-ZrI2

Ma, X., Liu, C., Ren, W., & Nikolaev, S. A. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00648-9 · Cited by 33

First-principles theory of extending the spin qubit coherence time in hexagonal boron nitride

Lee, J. J., Park, H., & Seo, H. (2022) · npj 2D Materials and Applications · doi:10.1038/s41699-022-00336-2 · Cited by 32

Analogs of Rashba-Edelstein effect from density functional theory

Tenzin, K., Roy, A., Jafari, H., Banas, B., Cerasoli, F., Date, M., Jayaraj, A., Nardelli, M. B., & Sławińska, J. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.165140 · Cited by 32

Atomically precise vacancy-assembled quantum antidots

Fang, H., Mahalingam, H., Li, X., Han, X., Qiu, Z., Han, Y., Noori, K., Dulal, D., Chen, H., Lyu, P., et al. (2023) · Nature Nanotechnology · doi:10.1038/s41565-023-01495-z · Cited by 32

In Situ Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation

Nerl, H. C., Plodinec, M., Götsch, T., Skorupska, K., Schlögl, R., Jones, T. E., & Lunkenbein, T. (2024) · Angewandte Chemie International Edition · doi:10.1002/anie.202319887 · Cited by 32

Electronic structure and magnetic correlations in the trilayer nickelate superconductor La 4 Ni 3 O 10 under pressure

Leonov, I. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.109.235123 · Cited by 32

Origin of stationary domain wall enhanced ferroelectric susceptibility

Liu, S., & Cohen, R. E. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.094102 · Cited by 32

Local Theory of the Insulating State

Marrazzo, A., & Resta, R. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.166602 · Cited by 33

Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks

Pham, C. H., & Paesani, F. (2018) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.8b00502 · Cited by 32

Importance of Feature Selection in Machine Learning and Adaptive Design for Materials

Balachandran, P. V., Xue, D., Theiler, J. P., Hogden, J., Gubernatis, J. E., & Lookman, T. (2018) · Springer series in materials science · doi:10.1007/978-3-319-99465-9_3 · Cited by 34

Magnetic Damping in Epitaxial Iron Alloyed with Vanadium and Aluminum

Smith, D. A., Rai, A., Lim, Y., Hartnett, T. Q., Sapkota, A., Srivastava, A., Mewes, C., Jiang, Z., Clavel, M., Hudait, M. K., et al. (2020) · Physical Review Applied · doi:10.1103/physrevapplied.14.034042 · Cited by 32

Mechanisms and rates of pyrite formation from hydrothermal fluid revealed by iron isotopes

Pokrovski, G. S., Blanchard, M., Saunier, G., & Poitrasson, F. (2021) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2021.03.006 · Cited by 32

Electronic structure and topology across Tc in the magnetic Weyl semimetal Co3Sn2S2

Rossi, A., Ivanov, V., Sreedhar, S., Gross, A. L., Shen, Z., Rotenberg, E., Bostwick, A., Jozwiak, C. M., Taufour, V., Savrasov, S. Y., et al. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.155115 · Cited by 33

Electronic, Thermal, and Thermoelectric Transport Properties of ε-Ga2O3 from First Principles

Liu, Q., Chen, Z., & Zhou, X. (2022) · ACS Omega · doi:10.1021/acsomega.1c06367 · Cited by 32

Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles

Tsogoo, A., Ninjbadgar, T., Gibaud, A., Daniel, P., Kassiba, A., Fukuda, M., Kusano, Y., Azuma, M., Tsogbadrakh, N., Ragchaa, G., et al. (2023) · RSC Advances · doi:10.1039/d2ra07204a · Cited by 32

Polymorphism of Carbamazepine Pharmaceutical Cocrystal: Structural Analysis and Solubility Performance

Surov, A. O., Drozd, K. V., Ramazanova, A. G., Churakov, A. V., Vologzhanina, A. V., Kulikova, E., & Perlovich, G. L. (2023) · Pharmaceutics · doi:10.3390/pharmaceutics15061747 · Cited by 32

Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning

Balachandran, P. V., Shearman, T. L., Theiler, J. P., & Lookman, T. (2017) · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · doi:10.1107/s2052520617011945 · Cited by 31

Investigation of excitonic states effects on optoelectronic properties of Sb2Se3 crystal for broadband photo-detector by highly accurate first-principles approach

Lawal, A., Shaari, A., Ahmed, R., & Taura, L. S. (2018) · Current Applied Physics · doi:10.1016/j.cap.2018.02.008 · Cited by 32

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures

Gao, H., Wang, H., Zhao, Z., Niu, M., Su, L., & Yin, W. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b12287 · Cited by 31

Two-Phase Reaction Mechanism for Fluorination and Defluorination in Fluoride-Shuttle Batteries: A First-Principles Study

Haruyama, J., Okazaki, K., Morita, Y., Nakamoto, H., Matsubara, E., Ikeshoji, T., & Otani, M. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b13978 · Cited by 30

Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal–Organic Framework

Asgari, M., Semino, R., Schouwink, P., Kochetygov, I., Tarver, J., Trukhina, O. N., Krishna, R., Brown, C. M., Ceriotti, M., & Queen, W. L. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b04631 · Cited by 32

Density functional theory and machine learning guided search for RE 2 Si 2 O 7 with targeted coefficient of thermal expansion

Ayyasamy, M. V., Deijkers, J. A., Wadley, H. N. G., & Balachandran, P. V. (2020) · Journal of the American Ceramic Society · doi:10.1111/jace.17121 · Cited by 31

Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors

Wang, T., Nomoto, T., Nomura, Y., Shinaoka, H., Otsuki, J., Koretsune, T., & Arita, R. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.134503 · Cited by 31

Phase solubility investigation and theoretical calculations on drug-drug cocrystals of carbamazepine with Emodin, Paeonol

Huang, D., Chan, H. C. S., Wu, Y., Li, L., Zhang, L., Lv, Y., Yang, X., & Zhou, Z. (2021) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2021.115604 · Cited by 31

Ultra-weak interlayer coupling in two-dimensional gallium selenide

Longuinhos, R., & Ribeiro‐Soares, J. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp03806a · Cited by 31

Hydrogen incorporation mechanisms in forsterite: New insights from1H and29Si NMR spectroscopy and first-principles calculation

Xue, X., Kanzaki, M., Turner, D., & Loroch, D. (2017) · American Mineralogist · doi:10.2138/am-2017-5878 · Cited by 31

Dilute carbon in H3S under pressure

Wang, X., Bi, T., Hilleke, K. P., Lamichhane, A., Hemley, R. J., & Zurek, E. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00769-9 · Cited by 30

A program for computing the Fermi-Dirac functions

Bañuelos, A., Depine, R. A., & Mancini, R. C. (1984) · Computer Physics Communications · doi:10.1016/s0010-4655(84)82824-6 · Cited by 1

Very stable CuII complexes of bispidines and their radiopharmaceutical behavior

Fähnemann, S., Stephan, H., Steinbach, J., Haaf, C., & Comba, P. (2010) · Nuclear Medicine and Biology · doi:10.1016/j.nucmedbio.2010.04.085 · Cited by 4

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

Projector augmented-wave pseudopotentials for the actinide elements (Ac–Bk)

Torres, E., & Kaloni, T. P. (2021) · Journal of Nuclear Materials · doi:10.1016/j.jnucmat.2021.153031 · Cited by 4

Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo

Tantardini, C., Iliaš, M., Giantomassi, M., Kvashnin, A. G., Pershina, V., & Gonze, X. (2023) · Computer Physics Communications · doi:10.1016/j.cpc.2023.109002 · Cited by 10