Pseudopotentials periodic table: From H to Pu

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New insights into the deterioration of TiO2 based oil paints: the effects of illumination conditions and surface interactions

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Structural features of 19Al2O3-19Fe2O3-62P2O5 glass from a theoretical and experimental point of view

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Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

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Direct insight into the band structure of SrNbO3

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Origin and enhancement of the spin Hall angle in the Weyl semimetals LaAlSi and LaAlGe

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Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation

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Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics

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Relaxation time approximations in PAOFLOW 2.0

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Band Gap Engineering from Cation Balance: The Case of Lanthanide Oxysulfide Nanoparticles

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Operando XANES from first-principles and its application to iridium oxide

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Correlating Josephson supercurrents and Shiba states in quantum spins unconventionally coupled to superconductors

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Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides

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How adsorbed H, O, OH, and Cl affect plain adsorption of imidazole on copper

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Surface Magnetization in Antiferromagnets: Classification, Example Materials, and Relation to Magnetoelectric Responses

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Synthesis, structure, and magnetism in the ferromagnet La 3 MnAs 5 : Well-separated spin chains coupled via itinerant electrons

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Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning

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Ultrafast dissolution and creation of bonds in IrTe 2 induced by photodoping

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Huge Rashba-type spin–orbit coupling in binary hexagonal PX nanosheets (X = As, Sb, and Bi)

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Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard U corrections from ACBN0

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Nontrivial central-atom dependence in the adsorption of M-TPP molecules (M = Co, Ni, Zn) on Fe(001)- p(1×1) O

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Band engineering of non-hexagonal 2D tetragonal-silicene sheet and nanoribbons: A theoretical approach

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Inq , a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory

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Electrochemical and molecular modelling studies of CO2 corrosion inhibition characteristics of alkanolamine molecules for the protection of 1Cr steel

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NJOY+NCrystal: An open-source tool for creating thermal neutron scattering libraries with mixed elastic support

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Emergence of zero-field non-synthetic single and interchained antiferromagnetic skyrmions in thin films

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Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO3

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Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI 3 two-dimensional magnets

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Elastic constants and mechanical properties of PEDOT from first principles calculations

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Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass

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Theoretical Study on Rotational Controllability of Organic Cations in Organic–Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution

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Ultrafast photoluminescence in metals: Theory and its application to silver

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Adverse effect of K-Mesh shifting in several crystal Systems: An analytical study

Patel, H. S., Dabhi, V. A., & Vora, A. M. (2022) · Materials Today Proceedings · doi:10.1016/j.matpr.2022.02.599 · Cited by 27

Predicting band gaps of ABN 3 perovskites: an account from machine learning and first-principle DFT studies

Ghosh, S., & Chowdhury, J. (2024) · RSC Advances · doi:10.1039/d4ra00402g · Cited by 28

Iridium Oxide Coordinatively Unsaturated Active Sites Govern the Electrocatalytic Oxidation of Water

Vélez, J. J. V., Bernsmeier, D., Mom, R. V., Zeller, P., Shao‐Horn, Y., Cuenya, B. R., Knop‐Gericke, A., Schlögl, R., & Jones, T. E. (2024) · Advanced Energy Materials · doi:10.1002/aenm.202303407 · Cited by 27

Automated all-functionals infrared and Raman spectra

Bastonero, L., & Marzari, N. (2024) · npj Computational Materials · doi:10.1038/s41524-024-01236-3 · Cited by 31

Atomistic Origins of the Limited Phase Stability of Cs+-Rich FAxCs(1–x)PbI3 Mixtures

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Intrinsic electronic defect states of anatase using density functional theory

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Li4–xGe1–xPxO4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries

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Outstanding Thermoelectric Performance of MCu3X4 (M = V, Nb, Ta; X = S, Se, Te) with Unaffected Band Degeneracy under Pressure

Haque, E. (2021) · ACS Applied Energy Materials · doi:10.1021/acsaem.0c03043 · Cited by 30

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

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Network of Topological Nodal Planes, Multifold Degeneracies, and Weyl Points in CoSi

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Atomic-Level Description of Thermal Fluctuations in Inorganic Lead Halide Perovskites

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In-Situ Synthesis of Antimony Nanoparticles Encapsulated in Nitrogen-Doped Porous Carbon Framework as High Performance Anode Material for Potassium-Ion Batteries

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Switchable topological phase transition and nonlinear optical properties in a ReC2H monolayer

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Equilibrium mass-dependent isotope fractionation of antimony between stibnite and Sb secondary minerals: A first-principles study

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Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions

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Two Polymorphic Cocrystals of Theophylline with Ferulic Acid

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Strain engineering of H/transition metal systems

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Phase solubility diagrams and energy surface calculations support the solubility enhancement with low hygroscopicity of Bergenin: 4-Aminobenzamide (1: 1) cocrystal

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Updated comments on projector augmented wave (PAW) implementations within various electronic structure code packages

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

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Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces

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Operando TEM study of a working copper catalyst during ethylene oxidation

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Suppression of conductivity deterioration of copper thin films by coating with atomic-layer materials

Cuong, N. T., & Okada, S. (2017) · Applied Physics Letters · doi:10.1063/1.4979038 · Cited by 26

Predicting the elastic, phonon and thermodynamic properties of cubic HfNiX (X = Ge and Sn) Half Heulser alloys: a DFT study

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Rhenium dinitride: Carrier transport in a novel transition metal dinitride layered crystal

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First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $$\alpha $$-(BETS)$$_2 \hbox {I}_3$$

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Soft-mode enhanced type-I superconductivity in LiPd2Ge

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Revealing the structure–activity relationship in woven covalent organic frameworks for the electrocatalytic oxygen reduction reaction

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First-principles study of crystal and electronic structure of rare-earth cobaltites

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Estimation of electron-phonon coupling via moving least squares averaging: a method for fast-screening potential thermoelectric materials

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Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional SemiconductorsPreprint

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Universal scaling law for chiral antiferromagnetism

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Anharmonicity-induced phonon hardening and anomalous thermal transport in ScZn

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Probing the local interface properties at a graphene–MoSe 2 in-plane lateral heterostructure: an ab initio study

Souza, E. S., Scopel, W. L., & Miwa, R. H. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp02343c · Cited by 25

Electrophoretic Transport of Single-Stranded DNA through a Two Dimensional Nanopore Patterned on an In-Plane Heterostructure

Luan, B., & Kuroda, M. A. (2020) · ACS Nano · doi:10.1021/acsnano.0c04743 · Cited by 25

Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu–Cu, Ar–Ar, and Ar–Cu interactions

Petrov, V. A., Ranjbar, O. A., Zhilyaev, P. A., & Volkov, A. N. (2020) · Physics of Fluids · doi:10.1063/5.0023784 · Cited by 25

Strong interlayer interactions in bilayer and trilayer moiré superlattices

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Finding critical points and reconstruction of electron densities on grids

Otero‐de‐la‐Roza, A. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0090232 · Cited by 25

Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks

Liu, S., & Luan, B. (2022) · Nanoscale · doi:10.1039/d2nr00354f · Cited by 25

Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity

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Machine-learning approach for discovery of conventional superconductors

Huan, T. D., & Tuoc, V. N. (2023) · Physical Review Materials · doi:10.1103/physrevmaterials.7.054805 · Cited by 28

Theoretical Insights into the 27Al NMR Parameters of Binary Aluminosilicate Glass and Their Relationship to the Atomic and Electronic Structure

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Structural and electronic properties of the PbCrO 4 chrome yellow pigment and of its light sensitive sulfate-substituted compounds

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Rotational Energy Barriers and Relaxation Times of the Organic Cation in Cubic Methylammonium Lead/Tin Halide Perovskites from First Principles

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Size-dependent structural and electronic properties of Bi(111) ultrathin nanofilms from first principles

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Ultrathin Films of Superconducting Metals as a Platform for Topological Superconductivity

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Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

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Photophysics and Electronic Structure of Lateral Graphene/MoS 2 and Metal/MoS 2 Junctions

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MgPd2Sb : A Mg-based Heusler-type superconductor

Winiarski, M. J., Kuderowicz, G., Górnicka, K., Litzbarski, L. S., Stolecka, K., Wiendlocha, B., Cava, R. J., & Klimczuk, T. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.214501 · Cited by 24

Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh

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Role of intercalated cobalt in the electronic structure of Co 1 / 3 NbS 2

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Pushing Down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization

Freddi, S., Perilli, D., Vaghi, L., Monti, M., Papagni, A., Valentin, C. D., & Sangaletti, L. (2022) · ACS Nano · doi:10.1021/acsnano.2c01095 · Cited by 24

Scalable synthesis of nitrogen and nitrogen–silicon co-doped graphene: SiC4 and SiN1C3 as new active centers for boosting ORR performance

Sungur, B., Kızıl, Ç., & Bayram, E. (2023) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2023.01.264 · Cited by 24

Mapping superconductivity in high-pressure hydrides: The Superhydra project

Saha, S., Cataldo, S. D., Giannessi, F., Cucciari, A., von der Linden, W., & Boeri, L. (2023) · Physical Review Materials · doi:10.1103/physrevmaterials.7.054806 · Cited by 25

Structural, elastic, electronic, optical and thermal properties of YMAu (M = Si or Ge or Sn) Half-Heusler compounds; A DFT study

Wafula, J. W. (2023) · Results in Materials · doi:10.1016/j.rinma.2023.100413 · Cited by 24

First-Principles Study of 2D Haeckelite C7N as a High-Capacity Anode for Post-Lithium-Ion Batteries

Hajiahmadi, Z., Ghasemi, S. A., Kühne, T. D., & Naghavi, S. S. (2023) · ACS Applied Nano Materials · doi:10.1021/acsanm.3c01563 · Cited by 24

Two-dimensional diamine-linked covalent organic frameworks for CO 2 /N 2 capture and separation: theoretical modeling and simulations

Apriliyanto, Y. B., Darmawan, N., Faginas‐Lago, N., & Lombardi, A. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp04258g · Cited by 24

Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study

Liu, Q., Li, J., & Chen, M. (2021) · Matter and Radiation at Extremes · doi:10.1063/5.0030123 · Cited by 26

Experimental and ab initio studies of the structural and optoelectronic properties of hexagonal wurtzite ZnO1-S alloys

Lakshmanan, A., Alex, Z. C., & Meher, S. R. (2023) · Materials Chemistry and Physics · doi:10.1016/j.matchemphys.2023.128674 · Cited by 23

Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides

Gibertini, M. (2020) · Journal of Physics D Applied Physics · doi:10.1088/1361-6463/abc2f4 · Cited by 24

Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Nakano, K., Morresi, T., Casula, M., Maezono, R., & Sorella, S. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.l121110 · Cited by 23

Multicapacitor Approach to Interfacial Proton-Coupled Electron Transfer Thermodynamics at Constant Potential

Hutchison, P., Warburton, R. E., Soudackov, A. V., & Hammes‐Schiffer, S. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c04464 · Cited by 23

Ab initio theory of magnetism in two-dimensional 1T−TaS2

Pasquier, D., & Yazyev, O. V. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.l081106 · Cited by 23

Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods

Richard, D., & Rendtorff, N. M. (2022) · Applied Clay Science · doi:10.1016/j.clay.2022.106444 · Cited by 25

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

Huang, X., Guo, C., Putzke, C. M., Gutierrez‐Amigo, M., Sun, Y., Vergniory, M. G., Errea, I., Chen, D., Felser, C., & Moll, P. J. W. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.064510 · Cited by 23

Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks

Edzards, J., Saßnick, H., Buzanich, A. G., Valencia, A. M., Emmerling, F., Beyer, S., & Cocchi, C. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c06054 · Cited by 23

Polymorphism and Phase Stability of Hydrated Magnesium Carbonate Nesquehonite MgCO 3 ·3H 2 O: Negative Axial Compressibility and Thermal Expansion in a Cementitious Material

Santamarı́a-Pérez, D., Chuliá-Jordán, R., González‐Platas, J., Otero‐de‐la‐Roza, A., Ruiz‐Fuertes, J., Pellicer‐Porres, J., Oliva, R., & Popescu, C. (2024) · Crystal Growth & Design · doi:10.1021/acs.cgd.3c01171 · Cited by 23

Magnetic properties of RCoO3 cobaltites (R = La, Pr, Nd, Sm, Eu). Effects of hydrostatic and chemical pressure

Panfilov, A. S., Grechnev, G. E., Lyogenkaya, A. A., Пащенко, В. А., Zhuravleva, I. P., Vasylechko, L. O., Hreb, V. M., Турченко, В. А., & Novoselov, D. Y. (2018) · Physica B Condensed Matter · doi:10.1016/j.physb.2018.10.036 · Cited by 23

Ambient-pressure CVD of graphene on low-index Ni surfaces using methane: A combined experimental and first-principles study

Mafra, D. L., Olmos‐Asar, J. A., Negreiros, F. R., Reina, A., Kim, K. K., Dresselhaus, M. S., Kong, J., Mankey, G. J., & Araújo, P. T. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.073404 · Cited by 23

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