Pseudopotentials periodic table: From H to Pu

Cited by (1,000)

Items 801–900 of 1,000

1. Formation of cesium carbonate in ion-implanted graphite, examined with dual-source x-ray photoelectron spectroscopy, density functional theory calculations and thermodynamic modelling
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2. Thermoelectric performance in a Si allotrope with ultralow thermal conductivity: a first-principles study combining phonon-limited electronic transport calculations
   Hezhu Shao, Daquan Ding, Li Zhang, Changkun Dong, Hao Zhang · 2022 · Materials Today Physics
3. Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction
   Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi · 2022 · Science and Technology of Advanced Materials Methods
4. Mid‐ to Far‐Infrared Anisotropic Dielectric Function of HfS 2 and HfSe 2
   Ryan A. Kowalski, Joshua Ryan Nolen, Georgios Varnavides, Sebastian Miki-Silva, Jack E. Allen, Christopher J. Ciccarino, Dominik M. Juraschek, Stephanie Law, Prineha Narang, Joshua David Caldwell · 2022 · Advanced Optical Materials
5. Electronic and transport properties of Heusler alloy based magnetic tunneling junctions: A first principles study
   Joydipto Bhattacharya, Aparna Chakrabarti · 2022 · Computational Materials Science
6. Adjusting the Chemical Reactivity of Oxygen for Propylene Epoxidation on Silver by Rational Design: The Use of an Oxyanion and Cl
   Emilia Andrea Carbonio, Frederic Sulzmann, Alexander Yu. Klyushin, Michael Hävecker, Simone Piccinin, Axel Knop‐Gericke, Robert Schlögl, Travis E. Jones · 2023 · ACS Catalysis
7. Fermi energy modulation by tellurium doping of thermoelectric copper(I) iodide
   Martin Markwitz, Peter Paul Murmu, Song Yi Back, Takao Mori, John Vedamuthu Kennedy, Ben J. Ruck · 2024 · Materials Today Physics
8. Non-linear modelling of the effects of strain on transition metal surfaces
   Ian Gregory Shuttleworth · 2016 · Chemical Physics Letters
9. Li conduction pathways in solid-state electrolytes: Insights from dynamics and polarizability
   Tsukasa TAKAHASHI, Koki Nagagiri, Yasuhiko Iwadate, Futoshi Utsuno, Hiroshi Yamaguchi, Takahiro Ohkubo · 2018 · Chemical Physics Letters
10. First-principles study of the nontrivial topological phase in chains of 3d transition metals
    Aksel Kobiałka, Przemysław Piekarz, Andrzej M. Oleś, Andrzej Ptok · 2020 · Physical review. B./Physical review. B
11. A combined theoretical and experimental investigation of the electronic and vibrational properties of red lead pigment
    Anna Amat, Francesca Rosi, Costanza Miliani, Paola Sassi, Marco Paolantoni, Simona Fantacci · 2020 · Journal of Cultural Heritage
12. Band structure and absorption spectra of NH4XI3 (X = Pb, Mg) based hybrid Perovskite for UV ray protector and electrochromic materials applications
    Ridwan O. Agbaoye, G.A. Adebayo, Stéphane Kenmoe · 2020 · Journal of Physics and Chemistry of Solids
13. Heat capacity measurements of the Fe2Nb and Fe7Nb6 intermetallic compounds
    Antonio Augusto Araújo Pinto da Silva, Marcela Silva Lamoglia, Gilbert Silva, J.M. Fiorani, Nicolás David, M. Vilasi, Gilberto Carvalho Coelho, Carlos Ângelo Nunes, Luiz T. F. Eleno · 2021 · Journal of Alloys and Compounds
14. Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe–CsCl type: Ab initio searching technique with van der Waals corrections
    Prayoonsak Pluengphon, Prutthipong Tsuppayakorn‐aek, Burapat Inceesungvorn, Udomsilp Pinsook, Thiti Bovornratanaraks · 2021 · Materials Chemistry and Physics
15. Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A = Li/Na) Fe-based superconducting compounds: A first principles study
    Soumyadeep Ghosh, Haranath Ghosh · 2022 · Computational Materials Science
16. Microscopic theory of ionic motion in solids
    Aleksandr S. Rodin, Keian Noori, Alexandra Carvalho, A. H. Castro Neto · 2022 · Physical review. B./Physical review. B
17. Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study
    Francesca Fasulo, Arianna Massaro, Ana Belen Muñoz-García, Michele Pavone · 2022 · Journal of materials research/Pratt's guide to venture capital sources
18. Quasi-two-dimensional Fermi surface of superconducting line-nodal metal CaSb2
    Atsutoshi Ikeda, Shanta Ranjan Saha, David E Graf, Prathum Saraf, Danila Sokratov, Yajian Hu, Hidemitsu Takahashi, Soichiro Yamane, Anooja Jayaraj, Jagoda Sławińska et al. · 2022 · Physical review. B./Physical review. B
19. The effect of temperature on electronic, elastic and thermodynamic properties of Co2MnX ( X=Si and Ge )
    S. Mouchou, Y. Toual, Abdelouahid Azouaoui, Khalid Bouslykhane, Najib Benzakour, Ahmed Hourmatallah · 2023 · Physica B Condensed Matter
20. Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs
    Fabiana Machado Ferreira De Araujo, Daniel Duarte-Ruiz, Holger‐Dietrich Saßnick, Marie C. Gentzmann, Thomas Huthwelker, Caterina Cocchi · 2023 · Inorganic Chemistry
21. From Non-Magnetic to Magnetic: A First-Principles Study of the Emergence of Magnetism in 2D (Nb1–xTix)4C3MXenes
    Ignacio Borge-Durán, Atanu Paul, Ilya Grinberg · 2023 · Chemistry of Materials
22. Simultaneous metal–half-metal and spin transition in SrCoO 3 under compression
    Han Hsu, Sheng‐Chieh Huang · 2018 · Physical Review Materials
23. Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile
    Adam B. Philips, Jochen Autschbach · 2019 · Physical Chemistry Chemical Physics
24. Surprising Lateral Interactions between Negatively Charged Adatoms on Metal Surfaces
    Matic Poberžnik, Anton Kokalj · 2020 · The Journal of Physical Chemistry Letters
25. Lattice dynamics effects on the magnetocrystalline anisotropy energy: Application to MnBi
    Andrea Urru, Andrea Dal Corso · 2020 · Physical review. B./Physical review. B
26. Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
    Karen Fidanyan, Ikutaro Hamada, Mariana Rossi · 2021 · Advanced Theory and Simulations
27. Pressure effect on magnetic susceptibility of LaCoO₃
    A. S. Panfilov, Gennadiy E. Grechnev, I. P. Zhuravleva, Anastasiya A. Lyogenkaya, В. А. Пащенко, Boris N. Savenko, Dmitry Y. Novoselov, D. Prabhakaran, Igor O. Troyanchuk · 2018 · The scientific electronic library of periodicals of the National Academy of Sciences of Ukraine (National Academy of Sciences of Ukraine)
28. Spin splitting and spin Hall conductivity in buckled monolayers of the group 14: First-principles calculations
    S. M. Farzaneh, Shaloo Rakheja · 2020 · arXiv (Cornell University)
29. Thermoelectric properties of two-dimensional materials with combination of linear and nonlinear band structures
    Andri Darmawan, Edi Suprayoga, Abdullah A. AlShaikhi, Ahmad R. T. Nugraha · 2022 · Materials Today Communications
30. First-principles investigation of phonon spectrum, elastic, mechanical and thermophysical characteristics of an actinide-oxide ceramic
    Mohammad Hossein Sahafi · 2023 · Journal of Solid State Chemistry
31. Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
    Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang, Iurii Timrov, Lorenzo Monacelli, Chennan Wang, Xiao Sun, O. Petracic, Giovanni Pizzi, Nicola Marzari et al. · 2024 · Physical Review Letters
32. Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M = Hf, Zr, Ti; Z = Sn, Ge, Si). DFT study
    Edward L. Tindibale, Winfred Mueni Mulwa, Bamidele Ibrahim Adetunji · 2024 · Computational Condensed Matter
33. Synergistic effects of rare-earth ions (Ho, Yb) doping on the photo-catalytic efficacy of V2O5 for removal of pollutants from industrial waste water
    Md. Mohi Uddin, Md. Zakir Hossain, Mohammad Humaun Kabir, Swarup Ghosh, M.H. Haque, Md. Moazzem Hossain, M. A. Ali, Md. Akhtaruzzaman, Abdulaziz M. Alanazi, S. Mondal et al. · 2024 · Heliyon
34. Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors
    Jiaqi Zhou, Samuel Poncé, Jean‐Christophe Charlier · 2024 · Physical review. B./Physical review. B
35. A computational study of Fe3CuN and Fe3ZnN antiperovskite nitrides for chemical looping ammonia synthesis
    Chaimae Elkadiri, I. Bouziani, H. A. Ousaleh, M. Naji, J. Chaouki, Ghulam Abbas, A. Faik · 2025 · International journal of hydrogen energy
36. Isostructural Phase Transition of Fe 2 O 3 under Laser Shock Compression
    Alexis Amouretti, Céline Crépisson, Sam Azadi, François Brisset, Delphine Cabaret, T. Campbell, D. A. Chin, G. W. Collins, L. Hansen, G. Fiquet et al. · 2025 · Physical Review Letters
37. Chemical bonding in dense A IV X VI and AV2XVI3 chalcogenides: electron-deficient multicenter bonds in electron-rich elements
    Hussien Helmy Hassan Osman, Francisco Javier Manjon · 2025 · Journal of Materials Chemistry C
38. Toward controlled thermoelectric properties of Pb and Sb co-doped nanostructured Thallium Telluride for energy applications
    Waqas Muhammad Khan, Altaf Ur Rahman, Muhammad Tufail, Muhammad Ibrar, Wiqar Hussain Shah, Waqar Adil Syed, Banat Gul · 2020 · Materials Research Express
39. The effective mass, fitness function and enhanced thermoelectric properties in CuSbS2 for p-type thermoelectric material applications: Density functional theory approach
    Timothy M. Ashani, Paul O. Adebambo, Funmilayo Ayedun, Idowu O. Osinuga, Mopelola Abidemi Idowu, G.A. Adebayo · 2021 · Materials Science and Engineering B
40. Chameleon Behavior of a New Salt of 3-(Aminocarbonyl) Pyridinium Malonate and Implications for Polymorphism on the Salt/Cocrystal Continuum
    Paul Stainton, Elisa Nauha, Tudor Grecu, James Francis McCabe, Tasnim Munshi, Ian J. Scowen, H. C. Stephen Chan, Sten Nilsson, N. Blagden · 2022 · Crystal Growth & Design
41. Impact of passivation on the Dirac cones of 2D topological insulators
    Emeric Deylgat, Sabyasachi Tiwari, William G. Vandenberghe, Bart Sorée · 2022 · Journal of Applied Physics
42. Real‐Space Observation of Potential Reconstruction at Metallic/Insulating Oxide Interface
    Qing-Xuan Jia, Alexandre Gloter · 2022 · Advanced Materials Interfaces
43. First-principles theoretical analysis of magnetically tunable topological semimetallic states in antiferromagnetic DyPdBi
    Anupam Bhattacharya, Vishal Bhardwaj, Meha Bhogra, Brajesh Kumar Mani, Umesh Vasudeo Waghmare, Ratnamala Chatterjee · 2023 · Physical review. B./Physical review. B
44. Electronic Structure of the Low‐Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2
    Markella Aliki Mermigki, Ioannis N. Karapetsas, Demeter Tzeli · 2023 · ChemPhysChem
45. Thermodynamic and kinetic study of the thermal dehydrogenation of Sr(AlH4)2 taking into account the by-products NaCl and LiCl
    Franziska Habermann, Konrad Burkmann, Jakob Kraus, Bianca Störr, Jürgen Seidel, Jens Kortus, Roman V. Gumeniuk, K. Bohmhammel, Florian O. R. L. Mertens · 2024 · Journal of Alloys and Compounds
46. Quasilinear Kane conduction band model in nitrogen-doped indium tin oxide
    Martin Markwitz, Song Yi Back, E. X. M. Trewick, Peter Paul Murmu, Takao Mori, Ben J. Ruck, John Vedamuthu Kennedy · 2024 · Physical review. B./Physical review. B
47. Single‐Source Precursor Synthesis of a Compositionally Complex Early Transitional Metal Carbonitride (Ti,Zr,Hf,Nb,Ta)N x C 1− x
    Dharma Teja Teppala, Jan Bernauer, Aasir Rashid, Milan Pejić, Dejan Zagorac, Branko Z. Matović, Emanuel Ionescu · 2024 · Advanced Engineering Materials
48. Defect and dopant complex mediated high power factor in transparent selenium-doped copper iodide thin films
    Peter Paul Murmu, Martin Markwitz, Shen V. Chong, Niall Malone, Takao Mori, Himanshu Vyas, Lourdusamy John Kennedy, Sergey Rubanov, Clastinrusselraj Indirathankam Sathish, Jiabao Yi et al. · 2024 · Materials Today Energy
49. Janus Monolayer of 1T-TaSSe: A Computational Study
    Karol Szałowski · 2024 · Materials
50. Tensor equation of state for copper and aluminum
    Boris A. Panchenko, Evgenii V. Fomin, Alexander E. Mayer · 2025 · Computational Materials Science
51. Cation distribution in Mg–Zn olivine solid solution: a 29Si MAS NMR and first–principles calculation study
    Masami Kanzaki, Xianyu Xue · 2016 · Journal of Mineralogical and Petrological Sciences
52. High-pressure Raman study of the quantum magnet (C4H12N2)Cu2Cl6
    Simon Bettler, G. Simutis, Gérard Sylvester Perren, D. Blosser, S. N. Gvasaliya, A. Zheludev · 2017 · Physical review. B./Physical review. B
53. Designing functional ferroelectric interfaces from first-principles: dipoles and band bending at oxide heterojunctions
    Dorin Rusu, Lucian Dragoş Filip, L. Pintilie, Keith T. Butler, N. Plugaru · 2019 · New Journal of Physics
54. Effect of doping on nanoindentation induced incipient plasticity in InP crystal
    D. Chrobak, Artur Chrobak, Roman Nowak · 2019 · AIP Advances
55. Tuning metal oxide defect chemistry by thermochemical quenching
    Shehab Shousha, Sarah Khalil, Mostafa Youssef · 2020 · Physical Chemistry Chemical Physics
56. Hydrogen adatoms on graphene: The role of hybridization and lattice distortion
    Keian Noori, Su Ying Quek, Aleksandr S. Rodin · 2020 · Physical review. B./Physical review. B
57. Phenomenological model for long-wavelength optical modes in transition metal dichalcogenide monolayer
    C. Trallero‐Giner, Eduardo Menéndez‐Proupin, Eric Suárez Morell, Rolando Pérez-Álvarez, Darío G. Santiago-Pérez · 2021 · Physical review. B./Physical review. B
58. Hydrogen bonding from crystalline water mediates the hydration/dehydration of mequitazine glycolate
    Ryuhei Okura, Hiromasa Uchiyama, Kazunori Kadota, Yuichi Tozuka · 2021 · CrystEngComm
59. Maximizing the electronic charge carriers in donor-doped hematite under oxygen-rich conditions via doping and co-doping strategies revealed by density functional theory calculations
    Hoda El-Gibally, Shehab Shousha, Nageh K. Allam, Mostafa Youssef · 2022 · Journal of Applied Physics
60. Tuning the dielectric response in a nanocomposite material through nanoparticle morphology
    Archita N. S. Adluri, Brett Henderson, Irina Paci · 2022 · RSC Advances
61. Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate
    Raquel Chuliá-Jordán, David Santamarı́a-Pérez, Javier González‐Platas, Alberto Otero‐de‐la‐Roza, Javier Ruiz‐Fuertes, Cătălin Popescu · 2022 · Scientific Reports
62. Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
    Mandana Safari, Erik Vesselli, Stefano de Gironcoli, Stefano Baroni A · 2022 · Physical Review Materials
63. Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi
    B.P. Alho, Paula O. Ribeiro, V.S.R. de Sousa, B. C. Margato, Anis Biswas, Tyler J. Del Rose, R.S. de Oliveira, E.P. Nóbrega, Pedro Jorge von Ranke, Yaroslav Mudryk et al. · 2022 · Physical review. B./Physical review. B
64. Incipience of Plastic Flow in Aluminum with Nanopores: Molecular Dynamics and Machine-Learning-Based Description
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65. Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
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66. Unusual Pressure-Induced Quantum Phase Transition from Superconducting to Charge-Density Wave State in Rare-Earth-Based Heusler LuPd2In Compound
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67. Raman spectrum of layered tilkerodeite (Pd 2 HgSe 3 ) topological insulator: the palladium analogue of jacutingaite (Pt 2 HgSe 3 )
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68. Electronic structure and magnetism of the triple-layered ruthenate Sr4Ru3O10
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69. Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study
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70. Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
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71. Dataset on density functional theory investigation of ternary Heusler alloys
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72. On the role of the van der Waals interaction in gecko adhesion: A DFT perspective
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73. Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition metal alloys
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74. Electric Field‐Induced Phase Transition on HPX6 (X = C, Si, Ge, Sn) Monolayers
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75. High-pressure structural phase transition on Bi14MoO24
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76. Mnemonic Rutile–Rutile Interfaces Triggering Spontaneous Dissociation of Water
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77. Material-based analysis of spin-orbital Mott insulators
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78. Design Rules, Accurate Enthalpy Prediction, and Synthesis of Stoichiometric Eu 3+ Quantum Memory Candidates
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79. Lattice vibration modes and electron–phonon interactions in monolayer vs. bilayer of transition metal dichalcogenides
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80. Chemical Bonding Induces One-Dimensional Physics in Bulk Crystal BiIr4Se8
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81. 1D-Coordination Polymer of Copper(I) thiocyanate complex with metronidazole: Synthesis, crystal structure, Hirshfeld surface analysis, PXRD, Spectroscopic properties, MEP, QTAIM, π(CN)···tetrel interaction, RDG, and thermal analysis
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82. Interpreting x-ray absorption spectra of vanadyl phthalocyanines spin qubit candidates using a machine learning assisted approach
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83. Charge density wave collapse of NbSe 2 in the (LaSe) 1.14 ( NbSe 2 ) 2 misfit layer compound
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84. Fermi Edge of Semimetallic Borophane Sheets and its Reduction by a Porous Structure
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85. Direct quantitative assessment of single-atom metal sites supported on powder catalysts
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86. Thermal transport recovery in irradiated SiC mediated by nano-layered stacking faults
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87. A DFT+U study of Lanthanide-based lead-free halide double perovskites: Insights into structural stability, electronic, magnetic, and optical properties
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88. Eco-friendly CO2 corrosion inhibition on 1Cr steel: Electrochemical and molecular modelling of black tea extract
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89. QUANTUM ESPRESSO implementation of the RPA-based functional
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90. Bypassing the yellow phase for extremely stable formamidinium lead iodide perovskite solar cells
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91. Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases
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92. Pseudopotential for ab initio calculations of uranium compounds
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93. Reaction Sintering of MgAlON at 1500 °C from Al2O3, MgO and AlN and Its Wettability by AlSi7Mg
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94. Seebeck coefficient variations of α-MgAgSb in crystalline Mg-Ag-Sb thin films
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95. Mechanism of Selective Chlorination of Fe from Fe2SiO4 and FeV2O4 Based on Density Functional Theory
    Junyan Du, Yiyu Xiao, Shiyuan Liu, Lijun Wang, Kuo‐Chih Chou · 2023 · Metals
96. A single‐phase, thermally stable and color-tunable white light emitting Na2Ca1-x-yCexMnyP2O7 phosphors for white light emitting diodes via energy transfer
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97. Numerical characterization of the electronic and optical properties of plumbene/hBN heterobilayer using first-principles study
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98. Design, Synthesis, Crystal Structure, and Thermal Studies of Ni0.779SbF3(SO4): A New Electrode Material for Electrochemical Supercapacitors
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99. Thermal synthesis of electron deficient oxygen species on crystalline IrO 2
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100. DFT study of energetics and optoelectronics properties of B, C, and N binary and ternary honeycomb structures
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