Optimization algorithm for the generation of ONCV pseudopotentials

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

Density-functional thermochemistry. III. The role of exact exchange

Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767

Projector augmented-wave method

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

Self-Consistent Equations Including Exchange and Correlation Effects

Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135

Inhomogeneous Electron Gas

Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541

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

A Simplex Method for Function Minimization

Nelder, J. A., & Mead, R. (1965) · The Computer Journal · doi:10.1093/comjnl/7.4.308 · Cited by 28,905

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

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

Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515

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

Spin-orbit-proximitized ferromagnetic metal by monolayer transition metal dichalcogenide: Atlas of spectral functions, spin textures, and spin-orbit torques in Co/MoSe2, Co/WSe2 , and Co/TaSe2 heterostructures

Dolui, K., & Nikolić, B. K. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.104007 · Cited by 30

Superconductivity and topological properties of MgB2 -type diborides from first principles

An, Y., Li, J., Wang, K., Wang, G., Gong, S., Ma, C., Wang, T., Jiao, Z., Dong, X., Xu, G., et al. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.134510 · Cited by 27

First Principle Calculation of Magnetic Properties of Doped Mn:ZnGa2S4

Ismayilova, N. A., & Asadullayeva, S. G. (2022) · Journal of Superconductivity and Novel Magnetism · doi:10.1007/s10948-022-06147-2 · Cited by 27

Sub-5-nm Monolayer GaSe MOSFET with Ultralow Subthreshold Swing and High On -State Current: Dielectric Layer Effects

Li, X., Yuan, P., Li, L., He, M., Li, J., & Xia, C. (2022) · Physical Review Applied · doi:10.1103/physrevapplied.18.044012 · Cited by 27

All-Electron Plane-Wave Electronic Structure Calculations

Gygi, F. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c01191 · Cited by 28

Low-Scaling Algorithm for the Random Phase Approximation Using Tensor Hypercontraction with k-point Sampling

Yeh, C.-N., & Morales, M. A. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00615 · Cited by 31

Relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn: Consistent parameterization and prediction of Seebeck coefficients

Shi, G., & Kioupakis, E. (2018) · Journal of Applied Physics · doi:10.1063/1.5018186 · Cited by 27

Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering

Vannucci, L., Olsen, T., & Thygesen, K. S. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.155404 · Cited by 27

Theoretical and experimental study of the nitrogen-vacancy center in 4H-SiC

Zhu, Y., Kovos, B., Onizhuk, M., Awschalom, D. D., & Galli, G. (2021) · Physical Review Materials · doi:10.1103/physrevmaterials.5.074602 · Cited by 26

Compensated Ferrimagnets with Colossal Spin Splitting in Organic Compounds

Kawamura, T., Yoshimi, K., Hashimoto, K., Kobayashi, A., & Misawa, T. (2024) · Physical Review Letters · doi:10.1103/physrevlett.132.156502 · Cited by 31

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

Mock, A. L., Korlacki, R. A., Knight, S., & Schubert, M. M. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.165203 · Cited by 27

Tuning the electronic transport anisotropy in borophene via oxidation strategy

He, Y., Cheng, N., Chen, C., Xiong, S., & Zhao, J. (2019) · Science China Technological Sciences · doi:10.1007/s11431-018-9385-x · Cited by 26

Highly accurate local basis sets for large-scale DFT calculations in conquest

Bowler, D. R., Baker, J. S., Poulton, J. T. L., Mujahed, S. Y., Lin, J., Yadav, S., Raza, Z., & Miyazaki, T. (2019) · Japanese Journal of Applied Physics · doi:10.7567/1347-4065/ab45af · Cited by 27

Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules

Krumland, J., & Cocchi, C. (2021) · Electronic Structure · doi:10.1088/2516-1075/ac421f · Cited by 26

The role of surface pretreatment by low temperature O2 gas annealing for β -Ga2O3 Schottky barrier diodes

Hu, H., Feng, Z. K., Wang, Y., Liu, Y., Dong, H., Liu, Y., Hao, Y., & Han, G. (2022) · Applied Physics Letters · doi:10.1063/5.0080343 · Cited by 26

Phonon-assisted optical absorption of SiC polytypes from first principles

Zhang, X., & Kioupakis, E. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.115207 · Cited by 27

Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

Ma, F., Zhang, S., & Krakauer, H. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.165103 · Cited by 26

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

Grasselli, F., Stixrude, L. P., & Baroni, S. (2020) · Nature Communications · doi:10.1038/s41467-020-17275-5 · Cited by 40

Nitrogen mustard gas molecules and α-arsenene nanosheet interaction studies – A DFT insight

Bhuvaneswari, R., Nagarajan, V., & Chandiramouli, R. (2019) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2019.07.004 · Cited by 25

Improvement of Contact Resistance and 3D Integration of 2D Material Field‐Effect Transistors Using Semi‐Metallic PtSe2 Contacts

Seo, J. E., Gyeon, M., Seok, J., Youn, S., Das, T., Kwon, S., Kim, T. S., Lee, D. K., Kwak, J. Y., Kang, K., et al. (2024) · Advanced Functional Materials · doi:10.1002/adfm.202407382 · Cited by 25

The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes

An, Y., Sun, Y., Jiao, J., Zhang, M., Wang, K., Chen, X., Wu, D., Wang, T., Fu, Z., & Jiao, Z. (2017) · Organic Electronics · doi:10.1016/j.orgel.2017.07.027 · Cited by 25

Benzyl Chloride and Chlorobenzene Adsorption Studies on Bismuthene Nanosheet: A DFT Study

Maria, J. P., Nagarajan, V., & Chandiramouli, R. (2019) · Journal of Inorganic and Organometallic Polymers and Materials · doi:10.1007/s10904-019-01352-4 · Cited by 25

Thermodynamic Stability and Native Point Defects of CuFeO2 Photocathodes in Dry and Electrochemical Environments

Ferri, M., Elliott, J. D., Camellone, M. F., Fabris, S., & Piccinin, S. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08957 · Cited by 25

Strong electron-phonon coupling induced anomalous phonon transport in ultrahigh temperature ceramics ZrB2 and TiB2

Yang, J., Zhang, W., Xu, C., Líu, J., Liu, L., & Hu, M. (2020) · International Journal of Heat and Mass Transfer · doi:10.1016/j.ijheatmasstransfer.2020.119481 · Cited by 25

Phase Stability and Raman/IR Signatures of Ni-Doped MoS 2 from Density Functional Theory Studies

Guerrero, E., Karkee, R., & Strubbe, D. A. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c02974 · Cited by 25

Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions

Marrazzo, A., & Gibertini, M. (2022) · npj 2D Materials and Applications · doi:10.1038/s41699-022-00305-9 · Cited by 26

Structural Features of Oxyapatite

Bulina, N. V., Avakyan, L. A., Makarova, S. V., Orehov, I. B., & Bystrov, V. S. (2023) · Minerals · doi:10.3390/min13010102 · Cited by 25

Anharmonic Exciton‐Phonon Coupling in Metal‐Organic Chalcogenides Hybrid Quantum Wells

Kastl, C., Bonfà, P., & Maserati, L. (2023) · Advanced Optical Materials · doi:10.1002/adom.202202213 · Cited by 26

Direction and strain controlled anisotropic transport behaviors of 2D GeSe-phosphorene vdW heterojunctions

Chen, T., Xu, L., Li, Q., Li, X., & Long, M. (2019) · Nanotechnology · doi:10.1088/1361-6528/ab375b · Cited by 25

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Dharmale, N. S., Chaudhury, S., Mahamune, R., & Dash, D. (2020) · Materials Research Express · doi:10.1088/2053-1591/ab8d5c · Cited by 25

Plasmonics in argentene

Sundararaman, R., Christensen, T., Ping, Y., Rivera, N., Joannopoulos, J. D., Marin Soljacic, A., & Narang, P. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.074011 · Cited by 24

The effect of energy-dependent electron scattering on thermoelectric transport in novel topological semimetal CoSi

Pshenay-Severin, D. A., Ivanov, Y. V., & Burkov, A. T. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aae6d1 · Cited by 26

Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets – A first-principles perception

Bhuvaneswari, R., Nagarajan, V., & Chandiramouli, R. (2019) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2019.112563 · Cited by 24

The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study

Banerjee, S., Kang, J. Y., Zhang, X., & Wang, L. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5132595 · Cited by 24

Germanene/2D-AlP van der Waals heterostructure: Tunable structural and electronic properties

Mojumder, M. R. H., Islam, M. S., & Park, J. (2021) · AIP Advances · doi:10.1063/5.0023448 · Cited by 24

Dynamic Recrystallization of Silver Nanoparticles During High-Velocity Impacts

Rojas, D. F., Orhan, O. K., & Ponga, M. R. (2020) · Acta Materialia · doi:10.1016/j.actamat.2021.116892 · Cited by 25

Thermoelectric enhancement achieved by Y and La Co-doping in n-type Mg3.2Sb1.5Bi0.5

Jiang, Y. B., Ferhat, M., Fan, W., Chen, S., Wang, Y., Chen, J., Al-Yusufi, R. A. A., & Dun, C. (2022) · Chemical Engineering Journal · doi:10.1016/j.cej.2022.136981 · Cited by 24

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

Jiao, S., Zhang, Z., Wu, K. M., Wan, L., Ma, H., Li, J., Chen, S., Qin, X., Liu, J., Ding, Z., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2022.108424 · Cited by 25

Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces

Shukla, V., Jiao, Y., Lee, J., Schröder, E., Neaton, J. B., & Hyldgaard, P. (2022) · Physical Review X · doi:10.1103/physrevx.12.041003 · Cited by 24

Experimental and theoretical investigations of stable Sr isotope fractionation during its incorporation in aragonite

Brazier, J., Blanchard, M., Méheut, M., Schmitt, A., Schott, J., & Mavromatis, V. (2023) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2023.08.013 · Cited by 25

Engineering the formation of spin-defects from first principles

Zhang, C., Gygi, F., & Galli, G. (2023) · Nature Communications · doi:10.1038/s41467-023-41632-9 · Cited by 24

Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting

Yeh, C.-N., & Morales, M. A. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00085 · Cited by 26

Theoretical prediction of superconductivity in two-dimensional hydrogenated metal diboride: M 2 B 2 H ( M = Al , Mg, Mo, W)

Han, Y., Liu, H.-D., Jiao, N., Zheng, M., Lu, H., Wang, B., & Zhang, P. (2023) · Physical Review Materials · doi:10.1103/physrevmaterials.7.114802 · Cited by 26

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

Dixit, A., Ángyán, J. G., & Rocca, D. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4962352 · Cited by 23

Screening in Orbital-Density-Dependent Functionals

Colonna, N., Nguyen, N. L., Ferretti, A., & Marzari, N. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b01116 · Cited by 25

Tuneable quantum spin Hall states in confined 1T' transition metal dichalcogenides

Das, B., Sen, D., & Mahapatra, S. (2020) · Scientific Reports · doi:10.1038/s41598-020-63450-5 · Cited by 22

Photoluminescence Induced by Substitutional Nitrogen in Single-Layer Tungsten Disulfide

Qian, Q., Wu, W., Peng, L., Wang, Y., Tan, A. M. Z., Liang, L., Hus, S. M., Wang, K., Choudhury, T. H., Redwing, J. M., et al. (2022) · ACS Nano · doi:10.1021/acsnano.1c09809 · Cited by 22

First-principles calculations of plasmon excitations in graphene, silicene, and germanene

Li, P., Shi, R., Lin, P., & Ren, X. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.035433 · Cited by 23

Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence

Rittmeyer, S. P., Meyer, J., & Reuter, K. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.176808 · Cited by 24

First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

Tiên, N. T., Thảo, P. T. B., Thuận, L. V. P., & Chuong, D. H. (2021) · Computational Materials Science · doi:10.1016/j.commatsci.2021.111065 · Cited by 23

High-throughput ab initio design of atomic interfaces using InterMatch

Gerber, E., Torrisi, S. B., Shabani, S., Seewald, E., Pack, J., Hoffman, J. E., Dean, C. R., Pasupathy, A. N., & Kim, E.-A. (2023) · Nature Communications · doi:10.1038/s41467-023-43496-5 · Cited by 22

Giant energy storage and dielectric performance in all-polymer nanocomposites

Li, L., Rui, G., Zhu, W., Guo, Y., Huang, Z., Wu, S., Casalini, R., Wang, Q., Liu, Z., Colby, R. H., et al. (2026) · Nature · doi:10.1038/s41586-026-10195-2 · Cited by 22

Theoretical infrared spectra of OH defects in corundum (α-Al2O3)

Balan, E. (2020) · European Journal of Mineralogy · doi:10.5194/ejm-32-457-2020 · Cited by 22

Plasmonics in argentene

Sundararaman, R., Christensen, T., Ping, Y., Rivera, N., Joannopoulos, J. D., Marin Soljacic, A., & Narang, P. (2020) · DSpace@MIT (Massachusetts Institute of Technology) · Cited by 22

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Gennaro, R. D., Colonna, N., Linscott, E., & Marzari, N. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.035106 · Cited by 24

Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Adeniran, O., & Liu, Z. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0072995 · Cited by 22

Spin-tunable thermoelectric performance in monolayer chromium pnictides

Muntini, M. S., Suprayoga, E., Wella, S. A., Fatimah, I., Yuwana, L., Seetawan, T., Cahaya, A. B., Nugraha, A. R. T., & Hasdeo, E. H. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.064010 · Cited by 24

Graph-based discovery and analysis of atomic-scale one-dimensional materials

Li, S., Chen, Z., Wang, Z., Weng, M., Li, J., Zhang, M., Lü, J., Xu, K., & Pan, F. M. (2022) · National Science Review · doi:10.1093/nsr/nwac028 · Cited by 23

Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (Na 2 SiO 3 ) under compressive pressure

Zosiamliana, R., Lalrinkima, L., Chettri, B., Abdurakhmanov, G., Ghimire, M. P., & Raics, P. (2022) · RSC Advances · doi:10.1039/d2ra01125e · Cited by 22

Finite-temperature infrared and Raman spectra of high-pressure hydrogen from first-principles molecular dynamics

Zhang, C., Zhang, C., Chen, M., Kang, W., Gu, Z., Zhao, J., Liu, C., Sun, C., & Zhang, P. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.144301 · Cited by 22

Selenium Vacancy–Enhanced Gas Adsorption of Monolayer Hafnium Diselenide (HfSe2) from a Theoretical Perspective

Yang, G., Yan, P., Zhu, C., Gu, Y., Lu, N., Xue, J., Zhang, X., Sun, R., & Fang, X. (2019) · Advanced Theory and Simulations · doi:10.1002/adts.201900052 · Cited by 22

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Motornyi, O., Vast, N., Timrov, I., Baseggio, O., Stefano Baroni, A., & Corso, A. D. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.035156 · Cited by 22

Strain-Driven Mn-Reorganization in Overlithiated LixMn2O4 Epitaxial Thin-Film Electrodes

Chen, X., Vörös, M., Garcia, J. C., Fister, T. T., Buchholz, D. B., Franklin, J. B., Du, Y., Droubay, T. C., Feng, Z., Iddir, H. H., et al. (2018) · ACS Applied Energy Materials · doi:10.1021/acsaem.8b00270 · Cited by 22

Predicting exciton binding energies from ground-state properties

Grunert, M., Großmann, M., & Runge, E. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.075204 · Cited by 23

Phase diagram, electronic, mechanical and thermodynamic properties of TiB2–ZrB2 solid solutions: A first-principles study

Иващенко, В. И., Turchi, P. E. A., Shevchenko, V. I., Mediukh, N. R., Gorb, L., & Leszczyński, J. (2021) · Materials Chemistry and Physics · doi:10.1016/j.matchemphys.2021.124340 · Cited by 21

Anisotropic charge transport in 1D and 2D BeN4 and MgN4 nanomaterials: A first-principles study

Berdiyorov, G. R., Mortazavi, B., & Hamoudi, H. (2021) · FlatChem · doi:10.1016/j.flatc.2021.100327 · Cited by 22

Unexpected Electron Transport Suppression in a Heterostructured Graphene–MoS 2 Multiple Field-Effect Transistor Architecture

Ciampalini, G., Fabbri, F., Menichetti, G., Buoni, L., Pace, S., Mišeikis, V., Pitanti, A., Pisignano, D., Coletti, C., Tredicucci, A., et al. (2021) · ACS Nano · doi:10.1021/acsnano.1c09131 · Cited by 21

First principles calculations of the magnetic properties of PbTi1−xMnxO3

Ismayilova, N. A., & Jabarov, S. H. (2022) · Canadian Journal of Physics · doi:10.1139/cjp-2022-0008 · Cited by 21

Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

Huang, J., Xie, C., Wei, L., Bian, Q., Yang, Z., & Pan, S. (2022) · Chemistry of Materials · doi:10.1021/acs.chemmater.2c02578 · Cited by 21

Disordered hyperuniform quasi-one-dimensional materials

Chen, D., Liu, Y., Zheng, Y., Zhuang, H. L., Chen, M., & Jiao, Y. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.235427 · Cited by 23

End-to-end material thermal conductivity prediction through machine learning

Srivastava, Y., & Jain, A. (2023) · Journal of Applied Physics · doi:10.1063/5.0183513 · Cited by 21

Manipulating surface magnetic order in iron telluride

Trainer, C., Yim, C. M., Heil, C., Giustino, F., Croitori, D., Tsurkan, V., Loidl, A., Rodriguez, E. E., Stock, C., & Wahl, P. (2019) · Science Advances · doi:10.1126/sciadv.aav3478 · Cited by 21

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

Garrity, K. F., Chowdhury, S., & Tavazza, F. (2021) · Physical Review Materials · doi:10.1103/physrevmaterials.5.024207 · Cited by 21

High-throughput assessment of two-dimensional electrode materials for energy storage devices

Kabiraj, A., & Mahapatra, S. (2022) · Cell Reports Physical Science · doi:10.1016/j.xcrp.2021.100718 · Cited by 21

Static subspace approximation for the evaluation of G0W0 quasiparticle energies within a sum-over-bands approach

Ben, M. D., da Jornada, F. H., Antonius, G., Rangel, T., Louie, S. G., Deslippe, J. R., & Canning, A. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.125128 · Cited by 21

Probing structural chirality of crystals using high-order harmonic generation in solids

Chen, Z.-Y., & Qin, R. (2020) · Physical Review A · doi:10.1103/physreva.101.053423 · Cited by 20

Electronic, Optical, and Thermoelectric Properties of Bulk and Monolayer Germanium Tellurides

Sinambela, W. V., Wella, S. A., Arsyad, F. S., Hung, N. T., & Nugraha, A. R. T. (2021) · Crystals · doi:10.3390/cryst11111290 · Cited by 21

Quantum theory of electronic excitation and sputtering by transmission electron microscopy

Yoshimura, A., Lamparski, M., Giedt, J., Lingerfelt, D. B., Jakowski, J., Ganesh, P., Yu, T., Sumpter, B. G., & Meunier, V. (2022) · Nanoscale · doi:10.1039/d2nr01018f · Cited by 21

2D MXenes for Hot‐Carrier Photodetection

Liu, T., Zhang, C., & Li, X. (2022) · Advanced Optical Materials · doi:10.1002/adom.202201153 · Cited by 20

Optically Active Chalcogen Vacancies in Monolayer Semiconductors

Zhang, Z., Liang, H., Loh, L., Chen, Y., Chen, Y., Watanabe, K., Taniguchi, T., Quek, S. Y., Bosman, M., Bettiol, A. A., et al. (2022) · Advanced Optical Materials · doi:10.1002/adom.202201350 · Cited by 21

Ion Solvation Free Energy Calculation Based on Ab Initio Molecular Dynamics Using a Hybrid Solvent Model

Xi, C., Zheng, F., Gao, G., Song, Z., Zhang, B., Dong, C., Du, X., & Wang, L. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.1c01298 · Cited by 20

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Bonacci, M., Qiao, J., Spallanzani, N., Marrazzo, A., Pizzi, G., Molinari, E., Varsano, D., Ferretti, A., & Prezzi, D. (2023) · npj Computational Materials · doi:10.1038/s41524-023-01027-2 · Cited by 22

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach

Patel, H. S., Dabhi, V. A., & Vora, A. M. (2023) · ACS Omega · doi:10.1021/acsomega.3c06221 · Cited by 21

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

Jia, W., & Lin, L. (2019) · Computer Physics Communications · doi:10.1016/j.cpc.2019.02.009 · Cited by 20

Temperature-dependent optical and electrical properties of bulk Ti2AlC and two-dimensional MXenes from first-principles

Xu, M., Yang, J., & Liu, L. (2019) · Physica B Condensed Matter · doi:10.1016/j.physb.2019.02.025 · Cited by 20

Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering

Gao, W., & Chelikowsky, J. R. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00520 · Cited by 20

Thermal conductivity of Bi 2 Se 3 from bulk to thin films: Theory and experiment

Paulatto, L., Fournier, D., Marangolo, M., Eddrief, M., Atkinson, P., & Calandra, M. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.205419 · Cited by 21

Highly accurate local basis sets for large-scale DFT calculations in conquest

Bowler, D. R., Baker, J. S., Poulton, J., Mujahed, S. Y., Lin, J., Yadav, S., Raza, Z., & Miyazaki, T. (2019) · UCL Discovery (University College London) · Cited by 20

First-Principles Predictions of Out-of-Plane Group IV and V Dimers as High-Symmetry, High-Spin Defects in Hexagonal Boron Nitride

Bhang, J., Ma, H., Yim, D., Galli, G., & Seo, H. (2021) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.1c16988 · Cited by 21

Band Modulation of Black Phosphorus and Molybdenum Disulfide van der Waals Heterojunction: Twist and Electric Field Effects

Zhang, Z., & Ouyang, G. (2018) · ACS Applied Energy Materials · doi:10.1021/acsaem.8b01228 · Cited by 20

Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Altman, A. R., Kundu, S., & da Jornada, F. H. (2024) · Physical Review Letters · doi:10.1103/physrevlett.132.086401 · Cited by 19

Exploring the applications of Sc X I ( X = S , Se , Te ) monolayers for microelectronic nanodevices and photoelectric sensors

Chen, J., Fan, X., Li, J., Ma, C., Gong, S., Wang, T., Dong, X., Xu, G., & An, Y. (2024) · Physical Review Applied · doi:10.1103/physrevapplied.21.054053 · Cited by 19

p-Type BiVO4 for Solar O2 Reduction to H2O2

Seo, D., Somjit, V., Wi, D. H., Galli, G., & Choi, K. (2025) · Journal of the American Chemical Society · doi:10.1021/jacs.4c13290 · Cited by 19

Band-hybridized selenium contact for p-type semiconductors

Wang, C., Guo, J., Liu, D., Lin, Z., Guo, S., Cai, S., Yan, J., He, B., Zhang, Z., Zhang, M., et al. (2025) · Nature Nanotechnology · doi:10.1038/s41565-025-02084-y · Cited by 19

Transport properties of the organic Dirac electron system α−(BEDT−TSeF)2I3

Ohki, D., Yoshimi, K., & Kobayashi, A. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.235116 · Cited by 19

Electronically induced defect creation at semiconductor/oxide interface revealed by time-dependent density functional theory

Liu, Y., Wei, Z., Meng, S., Wang, R., Jiang, X., Huang, R., Li, S., & Wang, L. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.115310 · Cited by 19

Electronic states of metallic electric toroidal quadrupole order in Cd2Re2O7 determined by combining quantum oscillations and electronic structure calculations

Hirose, H. T., Terashima, T., Hirai, D., Matsubayashi, Y., Kikugawa, N., Graf, D. E., Sugii, K., Sugiura, S., Hiroi, Z., & Uji, S. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.035116 · Cited by 19

Origin of contact polarity at metal-2D transition metal dichalcogenide interfaces

Noori, K., Xuan, F., & Quek, S. Y. (2022) · npj 2D Materials and Applications · doi:10.1038/s41699-022-00349-x · Cited by 20

Using Machine Learning Potentials to Explore Interdiffusion at Metal–Chalcogenide Interfaces

Achar, S. K., Schneider, J., & Stewart, D. A. (2022) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.2c16254 · Cited by 19

Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes

Huang, B., Sheng, N., Govoni, M., & Galli, G. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c01119 · Cited by 21

Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials

Brock, C. N. (2019)

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

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. (2024) · GSI Repository (German Federal Government) · doi:10.15120/gsi-2023-01061

Force-based optimization of pseudopotentials for non-equilibrium configurations

Brock, C. N., Paikoff, B. C., Sallih, M. I. M., Tackett, A. R., & Walker, D. G. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.01.001 · Cited by 4

Automated Generation of Fractional Nuclear Charge Pseudopotentials Using Bayesian Optimization

Yamashita, Y., & Shiihara, Y. (2026) · Journal of the Society of Materials Science Japan · doi:10.2472/jsms.2025.00095