Pseudopotentials periodic table: From H to Pu

Cited by (1,000)

Items 701–800 of 1,000

1. Thickness-dependent phase transition kinetics in lithium-intercalated MoS 2
   Joshua V. Pondick, Sajad Yazdani, Aakash Kumar, David J. Hynek, James L. Hart, Mengjing Wang, Diana Yuan Qiu, Judy J. Cha · 2022 · 2D Materials
2. Mesoscopic finite-size effects of unconventional electron transport in PdCoO2
   Georgios Varnavides, Yaxian Wang, Philip J. W. Moll, Polina Anikeeva, Prineha Narang · 2022 · Physical Review Materials
3. First-principles calculations of carboxylic acid adsorption on carbonate surfaces: Chain size and aqueous interface effects
   Raphael da Silva Alvim, Caetano Rodrigues Miranda · 2022 · Applied Surface Science
4. Silicon in intericosahedra chains of boron carbide
   Oleksandr Vasiliev, В. Б. Муратов, Petro Mazur, Vladyslav Bilyi, M. V. Karpets, V.L. Bekenev, В. В. Гарбуз, Tetiana Khomko, В. В. Картузов · 2022 · Journal of the European Ceramic Society
5. High-Pressure and High-Temperature Chemistry of Phosphorus and Nitrogen: Synthesis and Characterization of α- and γ-P3N5
   Matteo Ceppatelli, Demetrio Scelta, Manuel Serrano‐Ruiz, Kamil Filip Dziubek, Fernando Izquierdo‐Ruiz, José Manuel Recio, GARBARINO Gaston Leonel, Volodymyr Svitlyk, Mohamed Mézouar, Maurizio Peruzzini et al. · 2022 · Inorganic Chemistry
6. Density functional theory based indicators to predict the corrosion inhibition potentials of ceramic oxides in harsh corrosive media
   Anson Thomas, Tuhin Suvra Khan, Puneet Gupta · 2022 · Physical Chemistry Chemical Physics
7. Revealing hidden phases and self-healing in antimony trichalcogenides and chalcoiodides
   Subila Kurukkal Balakrishnan, Priyakumari Chakkingal Parambil, Lothar Houben, Maor Asher, Omer Yaffe, Eran Edri · 2023 · Cell Reports Physical Science
8. Ultralow lattice thermal conductivity, negative thermal expansion, elastic and thermoelectric properties of Lanthanum Nitride: Insights from first-principle calculations
   Rati Ray Banik, Swarup Ghosh, Joydeep Chowdhury · 2023 · Physica Scripta
9. Modulating superexchange interactions in the two-dimensional high Curie temperature ferromagnetic semiconductors MoXY (X=S,Se;Y=Br,I)
   Naibin Wang, Junfeng Ren, Sai Lyu · 2023 · Physical review. B./Physical review. B
10. A first-principles study of ternary metal chalcogenides Ba2MnX3 (X=Te,Se,S) for efficient thermoelectric applications empowered by machine-learning interatomic potential
    Medha Rakshit, Suman Chowdhury, Arnab Majumdar, Dipali Banerjee, Debnarayan Jana · 2023 · Computational Materials Science
11. Order-by-disorder charge density wave condensation at q=(13,13,13) in kagome metal ScV6Sn6
    Alaska Subedi · 2024 · Physical Review Materials
12. Ferroelectric polarization driven optical absorption and charge carrier transport in CH3NH3PbI3/TiO2-based photovoltaic cells
    Hong‐Jian Feng · 2015 · Journal of Power Sources
13. Spin density distributions on graphene clusters and ribbons with carbene-like active sites
    Andrea M. Oyarzún, Christopher D. Latham, Ljubis̆a R. Radović, P. R. Briddon, M. J. Rayson · 2018 · Physical Chemistry Chemical Physics
14. First-principles prediction of ultralow resistance-area product and high magnetoresistance ratio in magnetic tunnel junction with a rock-salt type ZnO barrier
    Hiroshi Tsukahara, Hiroshi Imamura · 2019 · Japanese Journal of Applied Physics
15. Two-band superconductivity with unconventional pairing symmetry in HfV2Ga4
    A. Bhattacharyya, P. P. Ferreira, F. B. Santos, D. T. Adroja, J. S. Lord, L. E. Correa, A. J. S. Machado, A. L. R. Manesco, Luiz T. F. Eleno · 2020 · Physical Review Research
16. Ab-initio calculations of fission product diffusion on graphene
    James G. McHugh, Kenny Jolley, Pavlos Mouratidis · 2020 · Journal of Nuclear Materials
17. Anisotropic scattering in the goniopolar metal NaSn2As2
    Yaxian Wang, Prineha Narang · 2020 · Physical review. B./Physical review. B
18. Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride
    Francesco Libbi, Nicola Bonini, Nicola Marzari · 2020 · 2D Materials
19. Bandgap determination from individual orthorhombic thin cesium lead bromide nanosheets by electron energy-loss spectroscopy
    Rosaria Brescia, Stefano Toso, Quentin Mathieu Ramasse, Liberato Manna, Javad Shamsi, Clive Downing, Arrigo Calzolari, Giovanni Bertoni · 2020 · Nanoscale Horizons
20. Lattice stability of ordered Au-Cu alloys in the warm dense matter regime
    Shota Ono, Kobayashi Daigo · 2021 · Physical review. B./Physical review. B
21. Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding
    Jun Oshiki, Hiroshi Nakano, Hirofumi Sato · 2021 · The Journal of Chemical Physics
22. Computation-informed optimization of Ni(PyC)2 functionalization for noble gas separations
    Nickolas Gantzler, Min‐Bum Kim, Alexander J. Robinson, Maxwell W. Terban, Sanjit Ghose, Robert E. Dinnebier, Arthur H. P. York, Davide Tiana, Cory M. Simon, Praveen K. Thallapally · 2022 · Cell Reports Physical Science
23. Low thermal conductivity in bournonite PbCuSbS3 : A comprehensive study
    Esteban Zuñiga‐Puelles, Raúl Cardoso‐Gil, Ayberk Özden, Nebahat Bulut, Volodymyr Svitlyk, Cameliu Himcinschi, Jens Kortus, Roman V. Gumeniuk · 2022 · Physical review. B./Physical review. B
24. The Magnetic and Crystal Structure of MnxGa (1.15 ≤ x ≤ 1.8) Alloys
    Dominic H Ryan, Ming Yue, Chad Boyer, Xubo Liu, Qingmei Lu, Hongguo Zhang, Chenhui Li, Manli Wang, Zaven Altounian · 2017 · Scientific Reports
25. A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure
    Nisha Geng, Tiange Bi, Niloofar Zarifi, Yan Yan, Eva Zurek · 2019 · Crystals
26. Density functional theory analysis of APH6 (A = Li and Na) hydrides for advanced hydrogen storage applications
    Youssef Didi, Abdellah Tahiri, Rodouan Touti, rachid ahfir, Mohamed Naji, Houcine Naı̈li, Hamid Nebdi, Charaf Hajjaj, Abdelilah Rjeb · 2026 · International Journal of Hydrogen Energy
27. Nonlinear elastic analysis of 2D materials of arbitrary symmetries with application to black phosphorus
    Serge R. Maalouf, Senthil S. Vel · 2021 · Mechanics of Materials
28. Thermodynamic Analysis of Li-Intercalated Graphite by First-Principles Calculations with Vibrational and Configurational Contributions
    Jun Haruyama, Shigeharu Takagi, Keiji Shimoda, Iwao Watanabe, Keitaro Sodeyama, Tamio Ikeshoji, Minoru Otani · 2021 · The Journal of Physical Chemistry C
29. Novel Binary Ni-Based Mixed Metal–Organic Framework Nanosheets Materials and Their High Optical Power Limiting
    Xin Gang Zhou, Shuangshuang Li, Aijiao Mao, Qi Wang, Jiachao Yang, Jingying Zheng, Na Wen, Hongbing Zhan, Yuying Zheng, Yen Wei · 2022 · ACS Omega
30. Magnetic bulk photovoltaic effect as a probe of magnetic structures of $\mathrm{{EuSn_{2}As_{2}}}$
    Hanqi Pi, Shuai Zhang, Hongming Weng · 2023 · Quantum Frontiers
31. Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure
    Yongjin Shin, Giulia Galli · 2023 · npj Computational Materials
32. Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System
    Júlio César Pereira dos Santos, Sean D. Griesemer, N. Dupin, Ursula R. Kattner, Chuan Liu, Daniela Ivanova, Thomas Hammerschmidt, Suzana Gomes Fries, Chris M. Wolverton, Carelyn E. Campbell · 2023 · Journal of Phase Equilibria and Diffusion
33. Structural and thermodynamic investigations of Zr(BH 4 ) 4 and Hf(BH 4 ) 4 between 280 K and their decomposition temperatures
    Konrad Burkmann, Franziska Habermann, Erik Schumann, Jakob Kraus, Bianca Störr, Horst Schmidt, Erica Brendler, Jürgen Seidel, K. Bohmhammel, Jens Kortus et al. · 2024 · New Journal of Chemistry
34. Ab initio thermodynamic properties of iridium: A high-pressure and high-temperature study
    Balaram Thakur, Xuejun Gong, Andrea Dal Corso · 2024 · Computational Materials Science
35. Superconductivity in CH4 and BH 4 − containing compounds derived from the high-pressure superhydrides
    Nisha Geng, Katerina P. Hilleke, Francesco Belli, Pratik Kumar Das, Eva Zurek · 2024 · Materials Today Physics
36. Enhancement of Magnetic Stability in Antiferromagnetic CoO Films by Adsorption of Organic Molecules
    Luca Gnoli, Mattia Benini, Corrado Del Conte, Alberto Riminucci, Rajib Kumar Rakshit, Manju Singh, Samuele Sanna, Roshni Yadav, Ko‐Wei Lin, Alessio Mezzi et al. · 2024 · ACS Applied Electronic Materials
37. Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn4
    Tianyun Lin, Yongkang Ju, Haoyuan Zhong, Xiangyu Zeng, Xue Dong, Changhua Bao, Hong‐Yun Zhang, Tian‐Long Xia, Peizhe Tang, Shuyun Zhou · 2024 · Nano Letters
38. Effect of van der Waals interaction on thermal expansion and thermal conductivity of graphite predicted from density-functional theory
    Xiaokun Gu, Song Jun Hu, Changying Zhao · 2024 · International Journal of Heat and Mass Transfer
39. High-Throughput Exploration of Ti–V–Nb–Mo Carbide MXenes Using Neural Network Potentials and Their Evaluation as Catalysts for Hydrogen Evolution Reaction
    Mohammed Wasay Mudassir, Sriram Goverapet Srinivasan, Mahesh Mynam, Beena Rai · 2024 · ACS Applied Materials & Interfaces
40. Resolving adsorption mechanism of sodium polysulfides on Tim+1CmO2 MXenes for application in sodium-sulfur batteries: A first-principles study
    Minh Triết Đặng, Nguyen Truong Long, Thi Viet Bac Phung, Nguyen Thi Bao Trang, Truc Nguyen, Thi Nhan Tran, Nguyen Vo Anh Duy, Nguyen To Van, Nguyễn Văn Nghĩa, Peter Schall · 2024 · Applied Surface Science
41. Bi−S Bond Mediated Direct Z‐Scheme BiOCl/Cu 2 SnS 3 Heterostructure for Efficient Photocatalytic Hydrogen Generation
    Dipendu Sarkar, Maitrayee Biswas, Swarup Ghosh, Joydeep Chowdhury, Biswarup Satpati, Srabanti Ghosh · 2025 · ChemSusChem
42. Hubbard U correction on magnetic interactions and Curie temperatures of FeO, Fe 2 O 3 , and Fe 3 O 4
    Mustafa Özgür, Şuat Pat, Şadan Korkmaz · 2025 · Journal of Magnetism and Magnetic Materials
43. Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
    Tom Demeyere, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris‐Kriton Skylaris · 2025 · ACS Catalysis
44. Disorder driven crossover between anomalous Hall regimes in Fe 3 GaTe 2
    Sang‐Eon Lee, Minkyu Park, W. Kice Brown, V. A. Kulichenko, Yan Xin, Sonny H. Rhim, Chanyong Hwang, Jaeyong Kim, Gregory T. McCandless, Julia Y. Chan et al. · 2025 · Physical review. B./Physical review. B
45. Sign switching of dimer correlations in SrCu2(BO3)2 under hydrostatic pressure
    Simon Bettler, L. Stoppel, Zewu Yan, S. N. Gvasaliya, A. Zheludev · 2020 · Repository for Publications and Research Data (ETH Zurich)
46. Hyperfine Coupling Constants in Cu-Based Crystalline Compounds: Solid-State NMR Spectroscopy and First-Principles Calculations with Isolated-Cluster and Extended Periodic-Lattice Models
    Gregor Mali, Matjaž Mazaj · 2021 · The Journal of Physical Chemistry C
47. Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds
    Matthew S. Christian, Erin R. Johnson, Theodore M. Besmann · 2021 · The Journal of Physical Chemistry A
48. Interaction of Lithium with a Monolayer of Graphene Monoxide
    Danylo Radevych, Marija Gajdardziska‐Josifovska, Carol J. Hirschmugl, M. Weinert · 2021 · The Journal of Physical Chemistry C
49. A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers
    Ian Gregory Shuttleworth · 2021 · Magnetochemistry
50. Pseudoelasticity of SrNi2P2 Micropillar via Double Lattice Collapse and Expansion
    Shuyang Xiao, Vladislav Borisov, G. G. Lesseux, Sarshad Rommel, Gyuho Song, Jessica M. Maita, Mark Aindow, Roser Valentí, Paul C. Canfield, Seok‐Woo Lee · 2021 · Nano Letters
51. Electric field-induced electronic-thermoelectric-optical properties of typical isoelectronic HNC6 monolayers: A theoretical study
    N. S. Mondal, Subhadip Nath, Suman Chowdhury, Debnarayan Jana · 2021 · Applied Surface Science
52. Co‐Doping Strategies to Improve the Electrochemical Properties of LixMn2O4 Cathodes for Li‐Ion Batteries
    Ramavtar Tyagi, Amirmasoud Lanjan, Seshasai Srinivasan · 2021 · ChemElectroChem
53. Low Thermal Conductivity of Carbon Dioxide at High Pressure: Implications for Icy Planetary Interiors
    S. R. Shieh, Wen‐Pin Hsieh, Yi‐Chih Tsao, Christian P. Crisostomo, Han Hsu · 2022 · Journal of Geophysical Research Planets
54. Role of the M point phonons for the dynamical stability of B2 compounds
    Shota Ono, Kobayashi Daigo · 2022 · Scientific Reports
55. Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: Insights from the first-principle calculations
    Swarup Ghosh, Joydeep Chowdhury · 2022 · Materials Science and Engineering B
56. Entanglement between Muon and I>12 Nuclear Spins as a Probe of Charge Environment
    Pietro Bonfà, Jonathan Frassineti, J. M. Wilkinson, Giacomo Prando, Muhammad Maikudi Isah, Chennan Wang, Tiziana Spina, Boby Joseph, V. F. Mitrović, R. De Renzi et al. · 2022 · Physical Review Letters
57. Local charge distribution manipulation by oxyhydroxide heterojunction toward urea photoelectrolysis
    Jiale Xie, Liuliu Wang, Canyu Zhong, Jie Ren, Xingyu Lu, Sen Yang, Cheng Kui Huang, Pingping Yang · 2022 · Materials Today Energy
58. Synergism between B and Nb Improves Fire Resistance in Microalloyed Steels
    Pedro P. Ferreira, Felipe Moreno Siqueira Borges de Carvalho, Edwan Anderson Ariza Echeverri, Pedro M. Delfino, Luiz Felipe Bauri, Andrei Marx Ferreira, Ana Paola Villalva Braga, Luiz T. F. Eleno, Hélio Goldenstein, André Paulo Tschiptschin · 2022 · Metals
59. Theoretical study of electronic, thermoelectric and optical properties of quaternary Heusler alloys FeRuTiSi and FeRuTiGe
    S. Mouchou, Y. Toual, Abdelouahid Azouaoui, Khalid Bouslykhane, Najib Benzakour, Ahmed Hourmatallah · 2023 · Solid State Communications
60. First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet
    Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, Stefano Baroni A · 2023 · Physical review. B./Physical review. B
61. Bi 2 Te 2 Se and Sb 2 Te 3 heterostructure based photodetectors with high responsivity and broadband photoresponse: experimental and theoretical analysis
    Sandeep Kumar Verma, Sanjay Sharma, Gyanendra Kumar Maurya, Vidushi Gautam, Roshani Singh, Ajeet Singh, Kavindra Kandpal, Pramod Kumar, Arun Kumar, Claudia Wiemer · 2023 · Physical Chemistry Chemical Physics
62. A Density Functional Theory Study on the Interaction of Cellulose Biopolymer and Atomic Arsenic
    Art Anthony Z. Munio, Alfredo Liboon, Yhebron J. Lagud, Urbano B. Patayon, Alvanh Alem G. Pido, Mohamed Karouchi, L. C. C. Ambolode · 2023 · Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena
63. Oxygen isotope fractionation during smithsonite formation from aqueous solutions
    Anja Füger, Merlin Méheut, Vasileios Mavromatis, Albrecht Leis, Martin Dietzel · 2018 · Chemical Geology
64. Significant role of oxygen redox reaction with O2-release in Li-excess cation-disordered rock-salt cathodes Li2+2Mn1−Ti1−O4: First-principles calculations
    Motoyuki Hamaguchi, Hiroyoshi Momida, Tamio Oguchi · 2019 · Electrochimica Acta
65. Band structure, thermoelectric properties, effective mass and electronic fitness function of two newly discovered 18 valence electrons stable half-Heusler TaX(X=Co,Ir)Sn semiconductors: A density functional theory approach
    Paul O. Adebambo, Ridwan O. Agbaoye, Abolore Adebayo Musari, Bamidele Ibrahim Adetunji, G.A. Adebayo · 2019 · Solid State Sciences
66. Structural stabilities, electronic structure, optical and elastic properties of ternary Fe2SiO4 spinel: An ab initio study
    Idris Muhammad Chiromawa, A. Shaari, Razif Razali, Lawan Sani Taura, Abdullahi Lawal · 2020 · Materials Today Communications
67. First Principles Investigations of Structural, Electronic and Transport Properties of $$\hbox {BiI}_3/\hbox {ZrS}_2$$ van der Waals Heterostructure: A Thermoelectric Perspective
    G. Sharma, Shouvik Datta, Prasenjit Ghosh · 2020 · Journal of Electronic Materials
68. Role of flexural phonons in carrier mobility of two-dimensional semiconductors: free standing vs on substrate
    Chenmu Zhang, Long Cheng, Yuanyue Liu · 2021 · Journal of Physics Condensed Matter
69. Ab-Initio Spectroscopic Characterization of Melem-Based Graphitic Carbon Nitride Polymorphs
    Aldo Ugolotti, Cristiana Di Valentin · 2021 · Nanomaterials
70. Effects of dimensionality and excitation energy on the Raman tensors of triclinic ReSe2
    Geovani C. Resende, Guilherme A. S. Ribeiro, Orlando José Silveira, Jessica S. Lemos, Daniel A Rhodes, Luis Balicas, Mauricio Terrones, Mário S. C. Mazzoni, Cristiano Fantini, Bruno R. Carvalho et al. · 2021 · Journal of Raman Spectroscopy
71. Electron–phonon superconductivity in C-doped topological nodal-line semimetal Zr 5 Pt 3 : a muon spin rotation and relaxation (μSR) study
    Amitava Bhattacharyya, Pedro P. Ferreira, K. Panda, Sueli H. Masunaga, Leandro R. de Faria, L. E. Corrêa, F B Santos, Devashibhai Thakarshibhai Adroja, Koji Yokoyama, Thiago T. Dorini et al. · 2021 · Journal of Physics Condensed Matter
72. Stability and electronic properties of gallenene
    Alex Kutana, Tariq Altalhi, Qiyuan Ruan, Jun‐Jie Zhang, Evgeni S. Penev, Boris I. Yakobson · 2022 · Nanoscale Advances
73. Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
    Seyedmojtaba Seyedraoufi, Kristian Berland · 2022 · The Journal of Chemical Physics
74. Charge Transfer in Metallocene Intercalated Transition Metal Dichalcogenides
    Ding-Yuan Kuo, Peter S. Rice, Simone Raugei, Brandi Michelle Cossairt · 2022 · The Journal of Physical Chemistry C
75. Electronic structure of reconstructed Au(111) studied with density functional theory
    Ari Paavo Seitsonen · 2015 · Surface Science
76. Pressure effect on magnetic susceptibility of LaCoO3
    A. S. Panfilov, G. E. Grechnev, I. P. Zhuravleva, A. A. Lyogenkaya, В. А. Пащенко, B. N. Savenko, D. Novoselov, D. Prabhakaran, Igor O. Troyanchuk · 2018 · Low Temperature Physics
77. Xenon mobility in γ-uranium and uranium–molybdenum alloys
    A. Rafi M. Iasir, Karl D. Hammond · 2022 · Journal of Applied Physics
78. Pressure effects on the electronic structure, phonons, and superconductivity of noncentrosymmetric ThCoC2
    Gabriel Kuderowicz, P. Wójcik, Bartłomiej Wiendlocha · 2022 · Physical review. B./Physical review. B
79. Atomic reconstruction and oxygen adsorption behavior of the pyrite (100) surface: a DFT study
    Manjiao Chen, Xinjun Hu, Xinjun Zhou, Xiulan Li, Jianping Tian · 2023 · Physical Chemistry Chemical Physics
80. Trap passivation of 4H-SiC/SiO2 interfaces by nitrogen annealing
    Suman Das, Hengfei Gu, Lu Wang, Ayayi Claude Ahyi, L. C. Feldman, Eric L. Garfunkel, Marcelo A. Kuroda, Sarit Dhar · 2023 · Journal of Applied Physics
81. Poisoning of Copper Chabazite Catalyst by Biodiesel Metal Contaminants: Effect of Alkali and Alkaline Earth Metals
    Vitaly V. Mesilov, Bilin Zhuang, Shibo Xi, Steven L. Bernasek · 2023 · The Journal of Physical Chemistry C
82. Angular dependence of spin-orbit torque in monolayer Fe3GeTe2
    Fei Xue, Mark D. Stiles, Paul M. Haney · 2023 · Physical review. B./Physical review. B
83. A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn3
    Wolfgang Simeth, Zhentao Wang, E. A. Ghioldi, David Fobes, Andrey A. Podlesnyak, N. H. Sung, Eric D. Bauer, Jakob Lass, S. Flury, Jakub Vonka et al. · 2023 · Nature Communications
84. Engineering Supramolecular Hybrid Architectures with Directional Organofluorine Bonds
    Patience A. Kotei, Daniel W. Paley⧓, Vanessa Oklejas, David Moreau, Elyse A. Schriber⧓, Mariya Aleksich⧓, Maggie C. Willson, Ichiro Inoue, Shigeki Owada, Kensuke Tono et al. · 2023 · Small Science
85. Thermodynamic properties of rhodium—A first principle study
    Balaram Thakur, Xuejun Gong, Andrea Dal Corso · 2024 · AIP Advances
86. Absence of long-range order in the vanadium oxychalcogenide K V 2 S e 2 O with nontrivial band topology
    Jianli Bai, Bin-Bin Ruan, Qingxin Dong, Libo Zhang, Qiaoyu Liu, Jingwen Cheng, Pinyu Liu, Cundong Li, Yingrui Sun, Yu Huang et al. · 2024 · Physical review. B./Physical review. B
87. Uncertainty of DFT Calculated Mechanical and Structural Properties of Solids due to Incompatibility of Pseudopotentials and Exchange–Correlation Functionals
    Marcin Maździarz · 2024 · Journal of Chemical Theory and Computation
88. Stability and elastic anisotropy of the β′ and γ'' phases in Mg-Gd-Ag alloys at finite temperatures by first principles calculations
    Zhenyu Xiao, Shiwei Xu, Weiying Huang, Chen Jin, Zhanhong Lin · 2024 · Journal of Materials Research and Technology
89. Accelerating crystal structure search through active learning with neural networks for rapid relaxations
    Stefaan S. P. Hessmann, Kristof T. Schütt, Niklas W. A. Gebauer, Michael Gastegger, Tamio Oguchi, Tomoki Yamashita · 2025 · npj Computational Materials
90. Optimizing Ionic Conductivity of Lithium in Li7PS6 Argyrodite via Dopant Engineering
    Sokseiha Muy, Thierry Le Mercier, Marion Dufour, Marc‐David Braida, Antoine Emery, Nicola Marzari · 2025 · Chemistry of Materials
91. Rational design of a vision fusion system with visible and near-infrared spectral integration for improved environmental perception
    Sen Zhang, Pingdan Xiao, Qinghui Hong, Lin Tang, Zhengdao Xie, Rui He, Bei Jiang, Xitong Hong, Xinjie Li, Haodi Zhu et al. · 2025 · National Science Review
92. Unconventional Electron-Deficient Multicenter Bonds in AIO 3 Perovskites
    Hussien Helmy Hassan Osman, Jose Luis Rodrigo Ramon, Shafi Ullah, Enrico Bandiello, Daniel Errandonea, O. Gomis, Tania María García-Sánchez, Pablo Botella, Robert Oliva, Plácida Rodríguez-Hernández et al. · 2025 · Chemistry of Materials
93. Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3
    Amol Ratnaparkhe, Santosh Kumar Radha, Walter R. L. Lambrecht · 2021 · Journal of Applied Physics
94. Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation
    Hieu Cao Dong, Thi Huynh Ho, Thu M. Nguyen, Yoshiyuki Kawazoe, Hung M. Le · 2021 · Journal of Computational Chemistry
95. Comparative study of the effect of van der Waals interactions on stacking fault energies in SiC
    Hiroki Sakakima, Asuka Hatano, Satoshi IZUMI · 2021 · Journal of Applied Physics
96. Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide
    Gloria Bazargan, Igor V. Schweigert, Daniel Gunlycke · 2021 · Surface Science
97. Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber
    Ridwan O. Agbaoye, Sherifdeen O. Bolarinwa, Olubunmi Kolawole Akiode, Abibat Adekoya-Olowofela, Lateefat Modupe Habeeb, Omolola Myriam Balogun, Paul O. Adebambo, Stéphane Kenmoe, G.A. Adebayo · 2021 · Frontiers in Energy Research
98. Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in η-Carbide Type Ti 4 Ir 2 O
    Bin-Bin Ruan, Menghu Zhou, Qingsong Yang, Yadong Gu, Mingwei Ma, Genfu Chen, Zhi-An Ren · 2022 · Chinese Physics Letters
99. Comparative study on the linear thermal expansion coefficient of laser host crystals by first principles calculations
    Yoichi Sato, Takunori Taira · 2022 · Optical Materials Express
100. Interaction of water with nitrogen-doped graphene
     Azim Fitri Zainul Abidin, Ikutaro Hamada · 2022 · Physical review. B./Physical review. B