Pseudopotentials periodic table: From H to Pu

Cited by (1,000)

Items 401–500 of 1,000

1. Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities
   Saif Ullah, Pablo A. Denis, F. Sato · 2019 · International Journal of Quantum Chemistry
2. Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
   Adam B. Philips, Alex Marchenko, Lucas C. Ducati, Jochen Autschbach · 2018 · Journal of Chemical Theory and Computation
3. Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
   Mauro Palumbo, Andrea Dal Corso · 2017 · physica status solidi (b)
4. Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling
   Yuba Raj Poudel, Jagoda Sławińska, Priya Gopal, Sairaman Seetharaman, Zachariah Hennighausen, Swastik Kar, Francis Wallace D'Souza, Marco Buongiorno Nardelli, Arup Neogi · 2019 · Photonics Research
5. Efficient Ab Initio Multiplet Calculations for Magnetic Adatoms on MgO
   Christoph Wolf, F.S. Delgado, José Reina, Nicolás Lorente · 2020 · The Journal of Physical Chemistry A
6. Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects
   Artem O. Surov, Alexander P. Voronin, Ksenia V. Drozd, Груздев Матвей Сергеевич, German L. Perlovich, Jupally Prashanth, Balasubramanian Sridhar · 2021 · Physical Chemistry Chemical Physics
7. Design and Fabrication of a Sandwichlike Zn/Cu/Al–Zr Coating for Superior Anticorrosive Protection Performance of ZM5 Mg Alloy
   Liman Chen, Yang Yang, Guixiang Wang, Yanli Wang, Simon Ochieng Adede, Meng Zhang, Caishan Jiao, Di Wang, Dashuai Yan, Yibo Liu et al. · 2021 · ACS Applied Materials & Interfaces
8. Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
   Curran Kalha, Laura E. Ratcliff, José Julio Gutiérrez Moreno, S. Mohr, Mervi J. Mantsinen, Nathalie Fernando, P. Thakur, Tien‐Lin Lee, H.-H. Tseng, Tim S Nunney et al. · 2022 · Physical review. B./Physical review. B
9. Spin–orbit and exchange proximity couplings in graphene/1T-TaS2 heterostructure triggered by a charge density wave
   Karol Szałowski, Marko Milivojević, Denis Kochan, Martin Gmitra · 2023 · 2D Materials
10. Large anomalous Hall effect and unusual domain switching in an orthorhombic antiferromagnetic material NbMnP
    Hisashi Kotegawa, Yoshiki Kuwata, Vu Thi Ngoc Huyen, Yuki Arai, Hideki Tou, Masaaki Matsuda, Keiki Takeda, Hitoshi Sugawara, Michi‐To Suzuki · 2023 · npj Quantum Materials
11. Ferromagnetic L1 2 ‐Pt 3 Co Nanowires with Spin‐Polarized Orbitals for Fast and Selective Oxygen Reduction Electrocatalysis
    Yikun Su, Zhaoyang Wang, Ruoxi Gao, Qifan Wu, Jinlai Zhao, Guangming Zhu, Qiliang Li, Hongbin Xu, Yiye Pan, Kunming Gu et al. · 2023 · Advanced Functional Materials
12. Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3
    Grebremedh Gebreyesus, Lorenzo Bastonero, Michele Kotiuga, Nicola Marzari, Iurii Timrov · 2023 · Physical review. B./Physical review. B
13. Band and vacancy engineering in SnTe to improve its thermoelectric performance
    Zan Yang, E. M. Smith, Yu‐Chih Tseng, Kamil Ciesielski, Sergei A. Novikov, Thomas Kalab, Yuyang Huang, Eric S. Toberer, Yurij Mozharivskyj · 2024 · Journal of Materials Chemistry A
14. Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
    Oleksandr Motornyi, Nathalie Vast, Iurii Timrov, Oscar Baseggio, Stefano Baroni A, Andrea Dal Corso · 2020 · Physical review. B./Physical review. B
15. Electronic Band Structure of Rhenium Dichalcogenides
    Surani M. Gunasekera, D. Wolverson, Lewis S. Hart, Marcin Mucha‐Kruczyński · 2018 · Journal of Electronic Materials
16. Metalation of Porphyrins by Lanthanide Atoms at Interfaces: Direct Observation and Stimulation of Cerium Coordination to 2H-TPP/Ag(111)
    Felix Bischoff, Knud Seufert, Willi Auwärter, Ari Paavo Seitsonen, Daniel Heim, Johannes V. Barth · 2018 · The Journal of Physical Chemistry C
17. Design of highly responsive chemiresistor-based sensors by interfacing NiPc with graphene
    Daniele Perilli, Sonia Freddi, Michele Zanotti, Giovanni Drera, Andrea Casotto, Stefania Pagliara, Luca Schio, L. Sangaletti, Cristiana Di Valentin · 2024 · Communications Materials
18. Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
    Junfeng Qiao, Weisheng S. Zhao · 2018 · Computer Physics Communications
19. Bismuth iron garnet: Ab initio study of electronic properties
    Federico Iori, Adrien Teurtrie, Laura Bocher, Elena Popova, N. Keller, Odile Stéphan, Alexandre Gloter · 2019 · Physical review. B./Physical review. B
20. Facile dissociation of molecular nitrogen using lanthanide surfaces: Towards ambient temperature ammonia synthesis
    Jay R. Chan, Stephanie G. Lambie, Joe Trodahl, D. Lefebvre, Maxime Le Ster, A. Shaib, Felicia Ullstad, S. A. Brown, Ben J. Ruck, Anna Louise Garden et al. · 2020 · Physical Review Materials
21. Elastic and thermodynamic properties of cubic perovskite type $$\hbox {NdXO}_{3}$$ (X=Ga, In)
    Selgin Al · 2021 · The European Physical Journal B
22. Unexpected Electron Transport Suppression in a Heterostructured Graphene–MoS 2 Multiple Field-Effect Transistor Architecture
    Gaia Ciampalini, Filippo Fabbri, Guido Menichetti, Luca Buoni, Simona Pace, Vaidotas Mišeikis, Alessandro Pitanti, Dario Pisignano, Camilla Coletti, Alessandro Tredicucci et al. · 2021 · ACS Nano
23. Dynamic Aspects of Graphene Deformation and Fracture from Approximate Density Functional Theory
    Gang Seob Jung, Stephan Irle, Bobby G. Sumpter · 2021 · Carbon
24. All-optical manipulation of charge density waves in kagome metal CsV3Sb5
    Junhong Yu, Yadong Han, Qiangwei Yin, Zhengwei Nie, Longyu Wang, Chunsheng Gong, Zhijun Tu, Fang Xu, Yonggang Liu, Hang Zhang et al. · 2023 · Physical review. B./Physical review. B
25. Formation and Polymorphism of Semiconducting K2SiH6 and Strategy for Metallization
    Olga Yu. Vekilova, Doreen C. Beyer, Shrikant Bhat, Robert Farla, Volodymyr V. Baran, Sergei I. Simak, Holger Kohlmann, Ulrich Häußermann, Kristina Spektor · 2023 · Inorganic Chemistry
26. Carbon vs silicon polyprismanes: a comparative study of metallic sp3-hybridized allotropes
    Mikhail M. Maslov, Konstantin S. Grishakov, Margarita A. Gimaldinova, Konstantin Petrovich Katin · 2019 · Fullerenes Nanotubes and Carbon Nanostructures
27. Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
    Johannes Tölle, André Severo Pereira Gomes, Pablo Ramos, Michele Pavanello · 2018 · International Journal of Quantum Chemistry
28. Screening transition metal and nonmetal atoms co-doped graphyne as efficient single-atom catalysts for nitrogen reduction
    Shulong Li, Ming Peng, Yu Song, Yutao Chen, Liang Qiao, Yong Feng, Yong Zhao, Li‐Yong Gan · 2024 · Chemical Engineering Journal
29. Nanobubbles diffusion in bcc uranium: Theory and atomistic modelling
    Alexander Antropov, Vladimir Stegailov · 2020 · Journal of Nuclear Materials
30. A two-dimensional multiferroic metal with voltage-tunable magnetization and metallicity
    Xu Duan, Jiawei Huang, Bin Xu, Shi Liu · 2021 · Materials Horizons
31. Dynamics and Hysteresis of Hydrogen Intercalation and Deintercalation in Palladium Electrodes: A Multimodal In Situ X-ray Diffraction, Coulometry, and Computational Study
    Alan Taylor Landers, Hong‐Jie Peng, David M. Koshy, Soo Hong Lee, Jeremy T. Feaster, John Christopher Lin, Jeffrey W. Beeman, Drew Christopher Higgins, Junko Yano, Walter S. Drisdell et al. · 2021 · Chemistry of Materials
32. Intrinsic staggered spin-orbit torque for the electrical control of antiferromagnets: Application to CrI3
    Fei Xue, Paul M. Haney · 2021 · Physical review. B./Physical review. B
33. Correlation between the activity of Fe@ (N, S, and P) doped graphene catalysts and the coordination environment: A density functional theory study
    Manjiao Chen, Xinqiang Yi, Xinjun Hu, Xinjun Zhou, Jianping Tian, Xiulan Li · 2022 · International Journal of Hydrogen Energy
34. Iridium Stabilizes Ceramic Titanium Oxynitride Support for Oxygen Evolution Reaction
    Gorazd Koderman Podboršek, Luka Suhadolnik, Anja Lončar, Marjan Bele, Armin Hrnjić, Živa Marinko, Janez Kovač, Anton Kokalj, Lea Gašparič, Angelja Kjara Šurca et al. · 2022 · ACS Catalysis
35. Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory
    Ralph Gebauer · 2023 · Crystals
36. Investigating the optical, electronic, magnetic properties and DFT of NiO films prepared using RF sputtering with various argon pressures
    Hicret Hopoğlu, Doğan Kaya, Mikhail M. Maslov, Savaş Kaya, İlkay Demir, İsmail Altuntaş, Fatih Ungan, Mustafa Akyol, Ahmet Ekicibil, Ebru Şenadım Tüzemen · 2023 · Physica B Condensed Matter
37. Superconductivity in Bismuth Pyrochlore Lattice Compounds RbBi 2 and CsBi 2 : The Role of Relativistic Effects
    Sylwia Gutowska, Bartłomiej Wiendlocha, Tomasz Klimczuk, Michal Jerzy Winiarski · 2023 · The Journal of Physical Chemistry C
38. On the sign of the linear magnetoelectric coefficient in Cr 2 O 3 *
    Éric Bousquet, Eddy Lelièvre-Berna, N. Qureshi, Jian-Rui Soh, Nicola A. Spaldin, Andrea Urru, Xanthe H. Verbeek, Sophie F. Weber · 2024 · Journal of Physics Condensed Matter
39. Distinct switching of chiral transport in the kagome metals KV3Sb5 and CsV3Sb5
    Chunyu Guo, M. R. van Delft, Martin Gutierrez‐Amigo, Dong Chen, Carsten Matthias Putzke, Glenn Wagner, Mark H. Fischer, Titus Neupert, Ion Errea, Maia G. Vergniory et al. · 2024 · npj Quantum Materials
40. Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
    Takahiro Ohkubo, Eiji Tsuchida, Takafumi Takahashi, Yasuhiko Iwadate · 2016 · The Journal of Physical Chemistry B
41. Bandgap Engineering of InSe Single Crystals through S Substitution
    Hui Li, Xu Han, Ding Pan, Xin Yan, Huan-Wen Wang, Changming Wu, Guanghui Cheng, Huachen Zhang, Shuo Yang, Baikui Li et al. · 2018 · Crystal Growth & Design
42. New Insights into the Cs Adsorption on Montmorillonite Clay from 133Cs Solid-State NMR and Density Functional Theory Calculations
    Takahiro Ohkubo, Takuya Okamoto, Katsuyuki Kawamura, Régis Guégan, Kenzo Deguchi, Shinobu Ohki, Tadashi Shimizu, Yukio Tachi, Yasuhiko Iwadate · 2018 · The Journal of Physical Chemistry A
43. Ab initio investigation of phosphorus and hydrogen co-segregation and embrittlement in α-Fe twin boundaries
    Thomas Schuler, F. Christien, Patrick Ganster, Krzysztof Wolski · 2019 · Applied Surface Science
44. Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering
    Weiwei Gao, James R. Chelikowsky · 2019 · Journal of Chemical Theory and Computation
45. Pseudopotential for plane-wave density functional theory studies of metallic uranium
    A. Rafi M. Iasir, Karl D. Hammond · 2019 · Computational Materials Science
46. Raman spectrum of layered jacutingaite (Pt2HgSe3) crystals—Experimental and theoretical study
    Raphael Longuinhos, Anna Vymazalová, Alexandre Raphael Cabral, Simone Silva Alexandre, Ricardo Wagner Nunes, Jenaina Ribeiro‐Soares · 2019 · Journal of Raman Spectroscopy
47. Two-dimensional square lattice polonium stabilized by the spin–orbit coupling
    Shota Ono · 2020 · Scientific Reports
48. Efficient DFT Solver for Nanoscale Simulations and Beyond
    Xuecheng Shao, Wenhui Mi, Michele Pavanello · 2021 · The Journal of Physical Chemistry Letters
49. Accurate values of 3C, 2H, 4H, and 6H SiC elastic constants using DFT calculations and heuristic errors corrections
    Laurent Pizzagalli · 2021 · Philosophical Magazine Letters
50. Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
    Karolina Górnicka, Gabriel Kuderowicz, Michal Jerzy Winiarski, Bartłomiej Wiendlocha, Tomasz Klimczuk · 2021 · Scientific Reports
51. Thermodynamics of solids including anharmonicity through quasiparticle theory
    Ernesto J. Blancas, Álvaro Lobato, Fernando Izquierdo‐Ruiz, Antonio M. Márquez, José Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero‐de‐la‐Roza · 2024 · npj Computational Materials
52. Strain‐Induced Decoupling Drives Gold‐Assisted Exfoliation of Large‐Area Monolayer 2D Crystals
    Jakob Ziewer, Abyay Ghosh, Michaela Hanušová, Luka Pirker, Otakar Frank, Matěj Velický, Myrta Grüning, Fumin Huang · 2025 · Advanced Materials
53. Activation of Ni2V2O7 to nonstoichiometric NiV3O8 for solar-driven photoelectrochemical water oxidation
    Abdul Zeeshan Khan, Ibrahim Khan, Ali Sufyan, Dalaver Hussain Anjum, Ahsanulhaq Qurashi · 2021 · Journal of environmental chemical engineering
54. Isolated Pd atoms in a silver matrix: Spectroscopic and chemical properties
    Caroline Hartwig, Kevin Schweinar, Travis E. Jones, Sebastian Beeg, Franz Schmidt, Robert Schlögl, Mark T. Greiner · 2021 · The Journal of Chemical Physics
55. Formation of an Electron-Phonon Bifluid in Bulk Antimony
    Alexandre Jaoui, Adrien Gourgout, G. Seyfarth, Alaska Subedi, T. Lorenz, Benoît Fauqué, Kamran Behnia · 2022 · Physical Review X
56. Vortex creation and control in the Kitaev spin liquid by local bond modulations
    Seong‐Hoon Jang, Yasuyuki Kato, Yukitoshi Motome · 2021 · Physical review. B./Physical review. B
57. Electronic and magnetic properties of iridium ilmenites AIrO3 (A=Mg, Zn, and Mn)
    Seong‐Hoon Jang, Yukitoshi Motome · 2021 · Physical Review Materials
58. Tunable electronic and magnetic properties of thin Nb3I8 nanofilms: Interplay between strain and thickness
    Giovanni Cantele, Felice Conte, Ludovica Zullo, D. Ninno · 2022 · Physical review. B./Physical review. B
59. Origin of contact polarity at metal-2D transition metal dichalcogenide interfaces
    Keian Noori, Fengyuan Xuan, Su Ying Quek · 2022 · npj 2D Materials and Applications
60. Piezoelectric ferromagnetism in two-dimensional materials via materials screening
    Kayahan Saritas, Sohrab Ismail‐Beigi · 2022 · Physical review. B./Physical review. B
61. Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?
    Xavier Bidault, Santanu Chaudhuri · 2022 · RSC Advances
62. Observation of gapless nodal-line states in NdSbTe
    Sabin Regmi, Robert L. Smith, Anup Pradhan Sakhya, Milo Sprague, Mazharul Islam Mondal, Iftakhar Bin Elius, Nathan Valadez, Andrzej Ptok, D. Kaczorowski, Madhab Neupane · 2023 · Physical Review Materials
63. Influence of structural defects on charge density waves in 1T-TaS2
    Iaroslav Lutsyk, Karol Szałowski, Paweł Krukowski, P. Dąbrowski, Maciej Rogala, Witold Kozłowski, Maxime Le Ster, Michał Piskorski, Dorota Anna Kowalczyk, Wojciech Ryś et al. · 2023 · Nano Research
64. Multiscale modelling of Si based Li-ion battery anodes
    Fabrizio Silveri, Matteo Alberghini, Vivien Esnault, Andrea Bertinetti, Virgile Rouchon, Mattia Giuliano, Gauthier Gudendorff, Chen Zhao, Jérôme Bikard, Mauro Francesco Sgroi et al. · 2024 · Journal of Power Sources
65. Ce-Doped NiSe Nanosheets on Carbon Cloth for Electrochemical Water-Splitting
    Divya Rathore, Swarup Ghosh, Astha Gupta, Joydeep Chowdhury, Surojit Pande · 2024 · ACS Applied Nano Materials
66. Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters
    Xi Zhu, Gregory Adam Chass, L. C. Kwek, Andrey L. Rogach, Haibin Su · 2015 · The Journal of Physical Chemistry C
67. Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles
    Márton Vörös, Nicholas P. Brawand, Giulia Galli · 2016 · Chemistry of Materials
68. Evolution of band topology by competing band overlap and spin-orbit coupling: Twin Dirac cones in Ba3SnO as a prototype
    Toshikaze Kariyado, Masao Ogata · 2017 · Physical Review Materials
69. First-principles modeling of x-ray Raman scattering spectra
    Emmanuelle de Clermont Gallerande, Delphine Cabaret, Gérald Lelong, Christian Brouder, M.-B. Attaiaa, Lorenzo Paulatto, Keith Gilmore, Christoph J. Sahle, Guillaume Radtke · 2018 · Physical review. B./Physical review. B
70. An In‐Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite‐Type Metal–Organic Framework, Cu‐BTTri
    Mehrdad Asgari, Rocío Semino, Pascal Schouwink, Ilia Kochetygov, Olga N. Trukhina, Jacob Tarver, Safak Bulut, Shuliang Yang, Craig M. Brown, Michele Ceriotti et al. · 2018 · European Journal of Inorganic Chemistry
71. Phonon fingerprints of CsPb 2 Br 5
    Viktor G. Hadjiev, C Wang, Yanan Wang, Xinghua Su, H.A. Calderón, Francisco Carlos Robles Hernandez, Zhaowu Wang, Jiming Bao · 2018 · Journal of Physics Condensed Matter
72. Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study
    Ace Christian Serraon, Julie Anne D. del Rosario, Po‐Ya Abel Chuang, Meng Nan Chong, Yoshitada Morikawa, Allan Abraham B. Padama, Joey Duran Ocon · 2021 · RSC Advances
73. Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT
    Xavier Bidault, Santanu Chaudhuri · 2021 · The Journal of Chemical Physics
74. Sondheimer oscillations as a probe of non-ohmic flow in WP2 crystals
    M. R. van Delft, Yaxian Wang, Carsten Matthias Putzke, Jacopo Oswald, Georgios Varnavides, Christina A. C. Garcia, Chunyu Guo, Heinz Schmid, Vicky Süß, Horst Borrmann et al. · 2021 · Nature Communications
75. Computational investigation into XRD peak broadening effects with discrete dislocation dynamics in additively manufactured 316L stainless steel
    Dylan Madisetti, Markus Sudmanns, Christopher D. Stiles, Jaafar A. El‐Awady · 2024 · Journal of the Mechanics and Physics of Solids
76. Titanium oxynitride-supported Ru nanoparticles as exceptional electrocatalysts for alkaline hydrogen evolution reaction
    Smiljanić, M., Bele, M., Pavko, L., Hrnjić, A., Ruiz-Zepeda, F., Bijelić, L., Kamšek, A.R., Nuhanović, M., Marsel, A., Gašparič, L. et al. · 2025 · Chemical Engineering Journal
77. Quantum spin-engineering in on-surface molecular ferrimagnets
    Wantong Huang, Máté Stark, Paul Greule, Kwan Ho Au‐Yeung, Daria Sostina, José Reina Gálvez, C. Sürgers, Wolfgang Wernsdorfer, Christoph Wolf, Philip Willke · 2025 · Nature Communications
78. CO2 activation on metal- and non-metal-doped goldene sheets: A DFT study
    Kamal Kumar, Abhishek Dhasmana, Nora Henriette de Leeuw, Jost Adam, Abhishek Kumar Mishra · 2025 · Applied Surface Science
79. Gold( i ) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
    David Santamarı́a-Pérez, Dominik Daisenberger, Javier Ruiz‐Fuertes, Tomás Marqueño, Raquel Chuliá-Jordán, Claus Muehle, Martin Jansen, Plácida Rodríguez-Hernández, Alfonso Muñoz, Erin R. Johnson et al. · 2019 · Chemical Science
80. Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: The magnetic case
    Andrea Urru, Andrea Dal Corso · 2019 · Physical review. B./Physical review. B
81. Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population
    Ary R. Ferreira · 2020 · Physical Review Materials
82. Electronic transport and magnetism in the alternating stack of metallic and highly frustrated magnetic layers in Co1/3NbS2
    Petar Popčević, I. Batistić, Ana Smontara, Kristijan Velebit, Jaćim Jaćimović, Ivica Živković, Nikolay Tsyrulin, J. O. Piatek, Helmuth Berger, A. Sidorenko et al. · 2023 · Physical review. B./Physical review. B
83. Extreme silicon isotope fractionation due to Si organic complexation: Implications for silica biomineralization
    Franziska Maria Stamm, Merlin Méheut, Thomas Zambardi, Jérôme Chmeleff, Jacques Schott A, Éric H. Oelkers · 2020 · Earth and Planetary Science Letters
84. Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination
    Leopold Talirz, Hajo Söde, Shigeki Kawai, Pascal Ruffieux, Ernst Meyer, Xinliang Feng, Kläus Müllen, Román Fasel, Carlo Antonio Pignedoli, Daniele Passerone · 2019
85. A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe 2 O 3 , its cation diffusion, and sample donor dopants
    Shehab Shousha, Sarah Khalil, Mostafa Youssef · 2021 · Physical Chemistry Chemical Physics
86. Revealing the Origin of Low‐Temperature Activity of Ni–Rh Nanostructures during CO Oxidation Reaction with Operando TEM
    Tanmay Ghosh, Xiangwen Liu, Wenming Sun, Meiqi Chen, Yuxi Liu, Yadong Li, Utkur M. Mirsaidov · 2022 · Advanced Science
87. Noncollinear magnetism in two-dimensional CrTe2
    Nihad Abuawwad, Manuel dos Santos Dias, H. Abusara, Samir Lounis · 2022 · Journal of Physics Condensed Matter
88. Effect of molybdenum disulfide doping with substitutional nitrogen and sulfur vacancies on lithium intercalation
    Alena A. Kotsun, Victor A. Alekseev, Svetlana G. Stolyarova, Anna A. Makarova, Mariya A. Grebenkina, А. П. Зубарева, Alexander V. Okotrub, Lyubov G. Bulusheva · 2023 · Journal of Alloys and Compounds
89. Elastic, anisotropic, lattice dynamics and electronic properties of XNiM and XNi2M (X = Ti, Zr, Hf; M = Sn, Ge, Si): DFT comparison study
    Edward L. Tindibale, Winfred Mueni Mulwa, Bamidele Ibrahim Adetunji · 2023 · Physica B Condensed Matter
90. Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
    Azim Fitri Zainul Abidin, Ikutaro Hamada · 2023 · The Journal of Physical Chemistry C
91. Effect of doping on the phase stability and superconductivity in LaH10
    Zepeng Wu, Yang Sun, Artur Piotr Durajski, Feng Zheng, Vladimir Antropov, Kai‐Ming Ho, Shunqing Wu · 2023 · Physical Review Materials
92. Collinear Rashba-Edelstein effect in nonmagnetic chiral materials
    Karma Tenzin, Arunesh Roy, Frank Cerasoli, Anooja Jayaraj, Marco Buongiorno Nardelli, Jagoda Sławińska · 2023 · Physical review. B./Physical review. B
93. Structures, charge density wave, and superconductivity of noncentrosymmetric 4Ha−NbSe2
    Menghu Zhou, Yadong Gu, Shunli Ni, Bin-Bin Ruan, Qiaoyu Liu, Qingsong Yang, Lewei Chen, Junkun Yi, Yunqing Shi, Genfu Chen et al. · 2023 · Physical review. B./Physical review. B
94. High-Throughput Screening for Boride Superconductors
    Shiya Chen, Zepeng Wu, Zhen Zhang, Shunqing Wu, Kai‐Ming Ho, Vladimir Antropov, Yang Sun · 2024 · Inorganic Chemistry
95. Self-compensation in phosphorus-doped CdTe
    Mauricio A. Flores, Walter Orellana, Eduardo Menéndez‐Proupin · 2017 · Physical review. B./Physical review. B
96. Stable holey two-dimensional C2N structures with tunable electronic structure
    Raphael Longuinhos, Jenaina Ribeiro‐Soares · 2018 · Physical review. B./Physical review. B
97. Lithium Adsorption on Graphene at Finite Temperature
    Yusuf Shaidu, Emine Küçükbenli, Stefano de Gironcoli · 2018 · The Journal of Physical Chemistry C
98. First-principles study of Na x TiO 2 with trigonal bipyramid structures: an insight into sodium-ion battery anode applications
    Song-Hyok Choe, Chol-Jun Yu, Kum-Chol Ri, Jing-Song Kim, Un-Gi Jong, Yun-Hyok Kye, Song-Nam Hong · 2019 · Physical Chemistry Chemical Physics
99. Geometry and electronic structure of iridium adsorbed on graphene
    Bradford A. Barker, Aaron J. Bradley, Miguel M. Ugeda, Sinisa Coh, Alex K. Zettl, Michael F. Crommie, Steven G. Louie, Marvin L. Cohen · 2019 · Physical review. B./Physical review. B
100. Driving forces behind the distortion of one-dimensional monatomic chains: Peierls theorem revisited
     D. Kartoon, Uri Argaman, Guy Makov · 2018 · Physical review. B./Physical review. B