- About MaX
- Software
- Exascale
- Data
- Services
- Training
- Science & MaX
- Contact us
Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling
D. Novko, F. Caruso, C. Draxl, and E. Cappelluti
Phys. Rev. Lett. 124, 077001 (2020) DOI: 10.1103/PhysRevLett.124.077001- Quantum ESPRESSO
Inelastic Electron Tunneling in 2H-TaxNb1-xSe2 Evidenced by Scanning Tunneling Spectroscopy
X. Y. Hou, F. Zhang, X. H. Tu, Y. D. Gu, M. D. Zhang, J. Gong, Y. B. Tu, B. T. Wang, W. G. Lv, H. M. Weng, Z. A. Ren, G. F. Chen, X. D. Zhu, N. Hao, and L. Shan
Phys. Rev. Lett. 124, 106403 (2020) DOI: 10.1103/PhysRevLett.124.106403- Quantum ESPRESSO
Superconductivity in Compression-Shear Deformed Diamond
C. Liu, X. Q. Song, Q. Li, Y. M. Ma, and C. F. Chen
Phys. Rev. Lett. 124, 147001 (2020) DOI: 10.1103/PhysRevLett.124.147001- Quantum ESPRESSO
Ultrafast Electron Correlations and Memory Effects at Work: Femtosecond Demagnetization in Ni
S. R. Acharya, V. Turkowski, G. P. Zhang, and T. S. Rahman
Phys. Rev. Lett. 125, 017202 (2020) DOI: 10.1103/PhysRevLett.125.017202- Quantum ESPRESSO
Ultrafast charge ordering by self-amplified exciton-phonon dynamics in TiSe2
C. Lian, S. J. Zhang, S. Q. Hu, M. X. Guan, and S. Meng
Nat Commun 11, 43 (2020) DOI: 10.1038/s41467-019-13672-7- Quantum ESPRESSO
Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals
F. H. da Jornada, L. D. Xian, A. Rubio, and S. G. Louie
Nat Commun 11, 1013 (2020) DOI: 10.1038/s41467-020-14826-8- Quantum ESPRESSO
Efficient strain modulation of 2D materials via polymer encapsulation
Z: W. Li, Y. W. Lv, L. W. Ren, J. Li, L. A. Kong, Y. J. Zeng, Q. Y. Tao, R. X. Wu, H. F. Ma, B. Zhao, D. Wang, W. Q. Dang, K. Q. Chen, L. Liao, X. D. Duan, F. Duan, and Y. Liu, Y
Nat Commun 11, 1151 (2020) DOI: 10.1038/s41467-020-15023-3- Quantum ESPRESSO
Heterobilayers of 2D materials as a platform for excitonic superfluidity
- Quantum ESPRESSO
Collective dipole effects in ionic transport under electric fields
N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, A. Hemeryck, P. Blaise, B. Sklenard, and N. Richard
Nat Commun 11, 3330 (2020) DOI: 10.1038/s41467-020-17173-w- Quantum ESPRESSO
Exciton-driven change of phonon modes causes strong temperature dependent bandgap shift in nanoclusters
F. Muckel, S. Lorenz, J. Yang, T. A. Nugraha, E. Scalise, T. Hyeon, S. Wippermann, and G. Bacher
Nat Commun 11, 4127 (2020) DOI: /s41467-020-17563-0- Quantum ESPRESSO
A HfC nanowire point electron source with oxycarbide surface of lower work function for high-brightness and stable field-emission
S. Tang, J. Tang, JT. W. Chiu, W. Hayami, J. Uzuhashi, T. Ohkubo, F. Uesugi, M. Takeguchi, M. Mitome, and L. C. Qin
Nano Res. 13, 1620–1626 (2020) DOI: 10.1007/s12274-020-2782-0- Quantum ESPRESSO
Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2
J. Q. S. Zhou, L. Monacelli, R. Bianco, I. Errea, F. Mauri, and M. Calandra
Nano Lett. 20, 7, 4809–4815 (2020) DOI: 10.1021/acs.nanolett.0c00597- Quantum ESPRESSO
Superconductivity in predicted two dimensional XB6 (X = Ga, In)
L. Yan, T. Bo, P. F. Liu, L. J. Zhou, J. R. Zhang, M. H. Tang, Y. G. Xiao, and B. T. Wang
J. Mater. Chem. C 5 (2020) DOI: 10.1039/C9TC05783H- Quantum ESPRESSO
Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N: first principles calculations
L. B. Shi, M. Yang, S. Cao, Q. You, Y. Q. Zhang, M. Qi, K. C. Zhang, and P. Qian
J. Mater. Chem. C 17 (2020) DOI: 10.1039/D0TC00549E- Quantum ESPRESSO
The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach
E. Scalise, L. Barbisan, A. Sarikov, F. Montalenti,L. Miglio, and A. Marzegalli
J. Mater. Chem. C 25 (2020) DOI: 10.1039/D0TC00909A- Quantum ESPRESSO
Magneto-optical response of chromium trihalide monolayers: chemical trends
A. Molina-Sanchez, G. Catarina, D. Sangalli, and J. Fernandez-Rossier
J. Mater. Chem. C 26 (2020) DOI: 10.1039/D0TC01322F- Quantum ESPRESSO
Insights into the fabrication and structure of plutonium pyrochlores
S. Finkeldei, M. C. Stennett, P. M. Kowalski, Y. Ji, E. de Visser-Tynova, N. C. Hyatt, D. Bosbach, and F. Brandt
J. Mater. Chem. A 5 (2020) DOI: 10.1039/C9TA05795A- Quantum ESPRESSO
Is Cs2TiBr6 a promising Pb-free perovskite for solar energy applications?
J. Euvrard, X. M. Wang, T. Y. Li, Y. F. Yan, and D. B. Mitzi
J. Mater. Chem. A 7 (2020) DOI: 10.1039/C9TA13870F- Quantum ESPRESSO
Multidimensional Na4VMn0.9Cu0.1(PO4)(3)/C cotton-candy cathode materials for high energy Na-ion batteries
V. Soundharrajan, M. H. Alfaruqi, S. Lee, B. Sambandam, S. Kim, S. Kim, V. Mathew, D. T. Pham, J. Y. Hwang, Y. K.Sun, and J. Kim
J. Mater. Chem. A 24 (2020) DOI: 10.1039/D0TA03767B- Quantum ESPRESSO
Addressing the OER/HER imbalance by a redox transition-induced two-way electron injection in a bifunctional n-p-n electrode for excellent water splitting
- Quantum ESPRESSO
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D. J. Bonthuis, V. Balos, N. K. Kaliannan, P. Loche, R. R. Netz, M. Wolf, T. D. Kuhne, and M. Sajadi
Science Advances 6, 17, eaay7074 (2020) DOI: 10.1126/sciadv.aay7074- CP2K
Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface
J. B. Le, Q. Y. Fan, J. Q. Li, and J. Cheng
Science Advances 6, 41, eabb1219 (2020) DOI: 10.1126/sciadv.abb1219- CP2K
Lone Pair Rotational Dynamics in Solids
- CP2K
How Can Protons Migrate in Extremely Compressed Liquid Water?
- CP2K
Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery
Q. Dai, Z. Q. Liu, L. Huang, C. Wang, Y. Y. Zhao, Q. Fu, A. M. Zheng, H. M. Zhang, and X. F. Li
Nat Commun 11, 13 (2020) DOI: 10.1038/s41467-019-13704-2- CP2K
Edge stabilization in reduced-dimensional perovskites
L. Quan, D. X. Ma, DY. B. Zhao, O. Voznyy, H. F. Yuan, E. Bladt, J. Pan, F. P. G. de Arquer, R. Sabatini, Z. Piontkowski, A. H. Emwas, P. Todorovic, R. Quintero-Bermudez, G. Walters, J. Z. Fan, M. X. Liu, H. R. Tan, M. I. Saidaminov, L. Gao, Y. Y. Li, D. H. Anjum, N. N. Wei, J. Tang, D. W. McCamant, M. B. J. Roeffaers, S. Bals, J. Hofkens, O. M. Bakr, Z. H. Lu, and E. H. Sargent
Nat Commun 11, 170 (2020) DOI: 10.1038/s41467-019-13944-2- CP2K
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
V. V. Welborn, W. T. Li, and T. Head-Gordon
Nat Commun 11, 415 (2020) DOI: 10.1038/s41467-019-14251-6- CP2K
Van der Waals interfacial reconstruction in monolayer transition-metal dichalcogenides and gold heterojunctions
R. C. Luo, W. W. Xu, Y. Z. Zhang, Z. Q. Wang, X. D. Wang, Y. Gao, P. Liu, and M. W. Chen
Nat Commun 11, 1011 (2020) DOI: 10.1038/s41467-020-14753-8- CP2K
Molecular elucidating of an unusual growth mechanism for polycyclic aromatic hydrocarbons in confined space
N. Wang, Y. C. Zhi, Y. X. Wei, W. N. Zhang, Z. Q. Liu, J. D. Huang, T. T. Sun, S. T. Xu, S. F. Lin, Y. L. He, A. M. Zheng, and Z. M. Liu
Nat Commun 11, 1079 (2020) DOI: 10.1038/s41467-020-14493-9- CP2K
Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
A. Riss, M. Richter, MA. P. Paz, X. Y. Wang, R. Raju, Y. Q. He, J. Ducke, E. Corral, M. Wuttke, K. Seufert, M. Garnica, A. Rubio, J. V. Barth, A. Narita, K. Mullen, R. Berger, X. L. Feng, C. A. Palma, and W. Auwarter
Nat Commun 11, 1490 (2020) DOI: 10.1038/s41467-020-15210-2- CP2K
Introducing the crystalline phase of dicalcium phosphate monohydrate
B. Q. Lu, T. Willhammar, B. B. Sun, N. Hedin, J. D. Gale, and D. Gebauer
Nat Commun 11, 1546 (2020) DOI: 10.1038/s41467-020-15333-6- CP2K
Structure and chemistry of graphene oxide in liquid water from first principles
F. Mouhat, Fì. X. Coudert, and M. L. Bocquet
Nat Commun 11, 1566 (2020) DOI: 10.1038/s41467-020-15381-y- CP2K
Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory
E. Garlatti, L. Tesi, A. Lunghi, M. Atzori, D. J. Voneshen, P. Santini, S. Sanvito, T. Guidi, R. Sessoli, and S. Carretta
Nat Commun 11, 1751 (2020) DOI: 10.1038/s41467-020-15475-7- CP2K
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding
J. Lawrence, G. C. Sosso, L. Dordevic, H. Pinfold, D. Bonifazi, and G. Costantini
Nat Commun 11, 2103 (2020) DOI: 10.1038/s41467-020-15898-2- CP2K
Ab initio phase diagram and nucleation of gallium
H. Y. Niu, L. Bonati, P. M. Piaggi, and M. Parrinello
Nat Commun 11, 2654 (2020) DOI: 10.1038/s41467-020-16372-9- CP2K
Spherical trihedral metallo-borospherenes
T. T. Chen, W. L. Li, W. J. Chen, X. H. Yu, X. R. Dong, J. Li, and L. S. Wang
Nat Commun 11, 2766 (2020) DOI: 10.1038/s41467-020-16532-x- CP2K
Charge transport in semiconductors assembled from nanocrystal quantum dots
N. Yazdani, S. Andermatt, M. Yarema, V. Farto, M. H. Bani-Hashemian, S. Volk, W. M. M. Lin, O. Yarema, M. Luisier, and V. Wood
Nat Commun 11, 2852 (2020) DOI: 10.1038/s41467-020-16560-7- CP2K
The dynamics of overlayer formation on catalyst nanoparticles and strong metal-support interaction
A. Beck, X. Huang, L. Artiglia, M. Zabilskiy, X. Wang, P. Rzepka, D. Palagin, M. G. Willinger, and J. A. van Bokhoven
Nat Commun 11, 3220 (2020) DOI: 10.1038/s41467-020-17070-2- CP2K
Chelating-agent-assisted control of CsPbBr3 quantum well growth enables stable blue perovskite emitters
Y. K. Wang, D. X. Ma, F. L. Yuan, K. Singh, J. M. Pina, A. Johnston, Y. T. Dong, C. Zhou, B. Chen, B. Sun, H. Ebe, J. Fan, M. J. Sun, Y. Gao, Z. H. Lu, O. Voznyy, L. S. Liao, and E. H. Sargent
Nat Commun 11, 3674 (2020) DOI: 10.1038/s41467-020-17482-0- CP2K
Orthogonal colloidal quantum dot inks enable efficient multilayer optoelectronic devices
S. Lee, M. J. Choi, G. Sharma, M. Biondi, B. Chen, S. W. Baek, A. M. Najarian, M. Vafaie, J. Wicks, L. K. Sagar, S. Hoogland,F. P. G. de Arquer, O. Voznyy, and E. H. Sargent
Nat Commun 11, 4814 (2020) DOI: 10.1038/s41467-020-18655-7- CP2K
Quantum chemical accuracy from density functional approximations via machine learning
M. Bogojeski, L. Vogt-Maranto, M. E. Tuckerman, K. R. Muller, and K. Burke
Nat Commun 11, 5223 (2020) DOI: 10.1038/s41467-020-19093-1- CP2K
Dieis-Alder Reactions in Water Are Determined by Microsolvation
L. R. Pestana, H. X. Hao, and T. Head-Gordon
Nano Lett. 20, 1, 606–611 (2020) DOI: 10.1021/acs.nanolett.9b04369- CP2K
Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal-Organic Framework
E. S. Gutterod, A. Lazzarini, T. Fjermestad, G. Kaur, M. Manzoli, S. Bordiga, S. Svelle, K. P. Lillerud, E. Skulason, S. Oien-Odegaard, A. Nova, and U. Olsbye
J. Am. Chem. Soc. 142, 2, 999–1009 (2020) DOI: 10.1021/jacs.9b10873- CP2K
Nature of Excess Hydrated Proton at the Water-Air Interface
S. Das, S. Imoto, S. M. Sun, Y. Nagata, E. H. G. Backus, and M. Bonn
J. Am. Chem. Soc. 142, 2, 945–952 (2020) DOI: 10.1021/jacs.9b10807- CP2K
Mechanism of Molecular Oxygen Diffusion in a Hypoxia-Sensing Prolyl Hydroxylase Using Multiscale Simulation
C. Domene, C. Jorgensen, and C. J. Schofield
J. Am. Chem. Soc. 142, 5, 2253–2263 (2020) DOI: 10.1021/jacs.9b09236- CP2K
Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites
C. J. Tong, L. Q. Li, L. M. Liu, and O. V. Prezhdo
J. Am. Chem. Soc. 142, 6, 3060–3068 (2020) DOI: 10.1021/jacs.9b12391- CP2K
Ab lnitio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses
W. K. Li, X. J. Zhao, C. Liu, and F. X. Coudert
J. Am. Chem. Soc. 142, 8, 3905–3912 (2020) DOI: 10.1021/jacs.9b12073- CP2K
Structural Relaxation Enabled by Internal Vacancy Available in a 24-Atom Gold Cluster Reinforces Catalytic Reactivity
X. Cai, W. G. Hu, S. Xu, D. Yang, M. Y. Chen, M. Shu, R. Si, W. P. Ding, and Y. Zhu
J. Am. Chem. Soc. 142, 9, 4141–4153 (2020) DOI: 10.1021/jacs.9b07761- CP2K
Evidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments
- CP2K
A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation
L. Gan, A. Chidambaram, P. G. Fonquernie, M. E. Light, D. Choquesillo-Lazarte, H. L. Huang, E. Solano, J. Fraile, C. Vinas, F. Teixidor, J. A. R. Navarro, K. C. Stylianou, and J. G. Planas
J. Am. Chem. Soc. 142, 18, 8299–8311 (2020) DOI: 10.1021/jacs.0c01008- CP2K
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene plus Ozone Reaction
M. Kumar, J. Shee, B. Rudshteyn, D. R. Reichman, R. A. Friesner, C. E. Miller, and J. S. Francisco
J. Am. Chem. Soc. 142, 24, 10806–10813 (2020) DOI: 10.1021/jacs.0c02360- CP2K
HIOx-IONO2 Dynamics at the Air-Water Interface: Revealing the Existence of a Halogen Bond at the Atmospheric Aerosol Surface
M. Kumar, T. Trabelsi, J. C. Gomez Martin, A. Saiz-Lopez, and J. S. Francisco
J. Am. Chem. Soc. 142, 28, 12467–12477 (2020) DOI: 10.1021/jacs.0c05232- CP2K
Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal-Organic Framework
E. S. Gutterod, S. H. Pulumati, G. Kaur, A. Lazzarini, B. G. Solemsli, A. E. Gunnaes, C. Ahoba-Sam, M. E. Kalyva, J. A. Sannes, S. Svelle, E. Skulason, A. Nova, and U. Olsbye
J. Am. Chem. Soc. 142, 40, 17105–17118 (2020) DOI: 10.1021/jacs.0c07153- CP2K
General Dual-Switched Dynamic Singlet Fission Channels in Solvents Governed Jointly by Chromophore Structural Dynamics and Solvent Impact: Singlet Prefission Energetics Analyses
L. J. Xue, X. Y. Song, Y. W. Feng, S. B. Cheng, G. Lu, and Y. X. Bu
J. Am. Chem. Soc. 142, 41, 17469–17479 (2020) DOI: 10.1021/jacs.0c06919- CP2K
Bonding similarities and differences between Y-Sb-Te and Sc-Sb-Te phase-change memory materials
Y. X. Zhou, L. Sun, G. M. Zewdie, R. Mazzarello, V. L. Deringer, E. Ma, and W. Zhang
J. Mater. Chem. C 11 (2020) DOI: 10.1039/D0TC00096E- CP2K
Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials
T. Francese, S. Vela, M. Deumal, F. Mota, J. J. Novoa, M. F. Camellone, S. Fabris, R. W. A. Havenith, R. Broer, and J. Ribas-Arino
DOI: 10.1039/D0TC00634C- CP2K
Glycol ether additives control the size of PbS nanocrystals at reaction completion
P. B. Green, Z. B. Wang, P. Sohn, C. J. Imperiale, O. Voznyy, and M. W. B. Wilson
J. Mater. Chem. C 35 (2020) DOI: 10.1039/D0TC03252B- CP2K
Unveiling interface interaction assisted broadband photoresponse of epitaxial 2D Bi2O2Se on perovskite oxides
Y. J. Guo, Y. K. Song, M. L. Yang, Z. Y. Xu, H. W. Xie, H. Li, Z. J. Li, H. W. Liang, S. C. Ruan, and Y. J. Zeng
J. Mater. Chem. C 38 (2020) DOI: 10.1039/D0TC03245J- CP2K
Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source
Y. Y. Cao, G. B. Zhou, X. L. Chen, Q. Qiao, C. X. Zhao, X. Sun, X. Zhong, G. L. Zhuang, S. W. Deng, Z. Z. Wei, Z. H. Yao, L. L. Huang, and J. G. Wang
J. Mater. Chem. A 1 (2020) DOI: 10.1039/C9TA08103H- CP2K
Charge localization and trapping at surfaces in lead-iodide perovskites: the role of polarons and defects
F. Ambrosio, D. Meggiolaro, E. Mosconi, and F. De Angelis
J. Mater. Chem. A 14 (2020) DOI: 10.1039/D0TA00798F- CP2K
Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
S. Falletta, P. Gono, Z. D. Guo, S. Kampouri, K. C. Stylianou, and A. Pasquarello
J. Mater. Chem. A 39 (2020) DOI: 10.1039/D0TA06028C- CP2K
Role of particle size and surface functionalisation on the flexibility behaviour of switchable metal-organic framework DUT-8(Ni)
M. J. Thompson, C. L. Hobday, I. Senkovska, V. Bon, S. Ehrling, M. Maliuta, S. Kaskel, and T. Duren
J. Mater. Chem. A 43 (2020) DOI: 10.1039/D0TA07775E- CP2K
Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts
S. A. Akhade, A. Winkelman, V. L. Dagle, L. Kovarik, S. F. Yuk, M. S. Lee, J. Zhang, A. B. Padmaperuma, R. A. Dagle, V. A. Glezakou, Y. Wang, and R. Rousseau
Journal of Catalysis 386, 30-38 (2020) DOI: 10.1016/j.jcat.2020.03.030- CP2K
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
Journal of Catalysis 388, 38-51 (2020) DOI: 10.1016/j.jcat.2020.04.015- CP2K
Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy
A. Keri, R. Dahn, M. M. Fernandes, A. C. Scheinost, M. Krack, and S. V. Churakov
Environ. Sci. Technol. 54, 19, 11886–11893 (2020) DOI: 10.1021/acs.est.9b07962- CP2K
Incorporation of Ammonia Borane Groups in the Lithium Borohydride Structure Enables Ultrafast Lithium Ion Conductivity at Room Temperature for Solid-State Batteries
H. Liu, Z. H. Ren, X. Zhang, J. J. Hu, M. X. Gao, H. G. Pan, and Y. F. Liu
Chem. Mater. 32, 2, 671–678 (2020) DOI: 10.1021/acs.chemmater.9b03188- CP2K
High Activity toward the Hydrogen Evolution Reaction on the Edges of MoS2-Supported Platinum Nanoclusters Using Cluster Expansion and Electrochemical Modeling
T. T. Yang, T. L. Tan, and W. A. Saidi
Chem. Mater. 32, 3, 1315–1321 (2020) DOI: 10.1021/acs.chemmater.9b05244- CP2K
Origin of Solvent-Induced Polymorphism in Self-Assembly of Trimesic Acid Monolayers at Solid-Liquid Interfaces
O. Ochs, M. Hocke, S. Spitzer, W. M. Heckl, N. Martsinovich, and M. Lackinger
Chem. Mater. 32, 12, 5057–5065 (2020) DOI: 10.1021/acs.chemmater.0c00827- CP2K
Tailoring the Adsorption-Induced Flexibility of a Pillared Layer Metal-Organic Framework DUT-8(Ni) by Cobalt Substitution
S. Ehrling, M. Mendt, I. Senkovska, J. D. Evans, V. Bon, P. Petkov, C. Ehrling, F. Walenszus, A. Poppl, and S. Kaskel
Chem. Mater. 32, 13, 5670–5681 (2020) DOI: 10.1021/acs.chemmater.0c01320- CP2K
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity
S. M. Pratik, L. Gagliardi, and C. J. Cramer
Chem. Mater. 32, 14, 6137–6149 (2020) DOI: 10.1021/acs.chemmater.0c01847- CP2K
Controlling Metal-Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps
J. H. Tao, M. S. Lee, M. L. Sushko, J. J. De Yoreo, J. Liu, Z. S. Zhang, D. Banerjee, S. Akkineni, M. E. Bowden, P. K. Thallapally, Y. Shin, and M. A. Sinnwell
Chem. Mater. 32, 15, 6666–6675 (2020) DOI: 10.1021/acs.chemmater.0c02123- CP2K
Electronic Structure Engineering Achieved via Organic Ligands in Silicon Nanocrystals
K. Dohnalova, P. Hapala, K. Kusova, and I. Infante
Chem. Mater. 32, 15, 6326–6337 (2020) DOI: 10.1021/acs.chemmater.0c00443- CP2K
Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces
F. Ambrosio, E. Mosconi, A. A. Alasmari, F. A. S. Alasmary, D. Meggiolaro, and F. De Angelis
Chem. Mater. 32, 16, 6916–6924 (2020) DOI: 10.1021/acs.chemmater.0c02005- CP2K
Structure of Metal-Organic Framework Glasses by Ab Initio Molecular Dynamics
R. Gaillac, P. Pullumbi, T. D. Bennett, and F. X. Coudert
Chem. Mater. 32, 18, 8004–8011 (2020) DOI: 10.1021/acs.chemmater.0c02950- CP2K
Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
N. Osterbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chem. Mater. 2020, 32, 19, 8393–8400 (2020) DOI: 10.1021/acs.chemmater.0c02345- CP2K
In situ synthesis of sustainable highly efficient single iron atoms anchored on nitrogen doped carbon derived from renewable biomass
X. L. Wang, J. Du, Q. H. Zhang, L. Gu, L. J. Cao,and H. P. Liang
Carbon 157, 614-621 (2020) DOI: 10.1016/j.carbon.2019.10.054- CP2K
Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra
W. Zhang, J. F. Liu, X. S. Jin, X. G. Gu, X. C. Zeng, X. He, and H. Li
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 59, 28 (2020) DOI: 10.1002/anie.202003326- CP2K
The Mechanism of the Magnetodielectric Response in a Molecule-Based Trinuclear Iron Cluster Material
D. Li, X. Wang, H. X. Zhao, Y. P. Ren, G. L. Zhuang, L. S. Long, L. S. Zheng
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 59, 34 (2020) DOI: 10.1002/anie.202007813- CP2K
Tuning Spin Current Injection at Ferromagnet-Nonmagnet Interfaces by Molecular Design
A. Wittmann, G. Schweicher, K. Broch, J. Novak, V. Lami, D. Cornil, E. R. McNellis, O. Zadvorna, D. Venkateshvaran, K. Takimiya, Y. H. Geerts, J. Cornil, Y. Vaynzof, J. Sinova, S. Watanabe, and H. Sirringhaus
Phys. Rev. Lett. 124, 027204 (2020) DOI: 10.1103/PhysRevLett.124.027204- Siesta
Two-Dimensional Antimony Oxide
S. Wolff, R. Gillen, M. Assebban, G. Abellan, and J. Maultzsch
Phys. Rev. Lett. 124, 126101 (2020) DOI: 10.1103/PhysRevLett.124.126101- Siesta
Uncovering the Triplet Ground State of Triangular Graphene Nanoflakes Engineered with Atomic Precision on a Metal Surface
J. C. Li, S. Sanz, J. Castro-Esteban, M. Vilas-Varela, N. Friedrich, T. Frederiksen, D. Pena, and J. I. Pascual
Phys. Rev. Lett. 124, 177201 (2020) DOI: 10.1103/PhysRevLett.124.177201- Siesta
Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain
T. Pham, S. Oh, S. Stonemeyer, B. Shevitski, J. D. Cain, C. Y. Song, P. Ercius, M. L. Cohen, and A. Zettl
Phys. Rev. Lett. 124, 206403 (2020) DOI: 10.1103/PhysRevLett.124.206403- Siesta
Possible Luttinger liquid behavior of edge transport in monolayer transition metal dichalcogenide crystals
G. H. Yang, Y. Shao, J. B. Niu, X. L. Ma, C. Y. Lu, W. Wei, X. C. Chuai, J. W. Wang, J. C. Cao, H. Huang, G. W. Xu, X. W. Shi, Z. Y. Ji, N. D. Lu, D. Geng, J. Qi, Y. Cao, Z. L. Liu, L. W. Liu, Y. Huang, L. Liao, W. Q. Dang, Z. W. Zhang, and Y. Liu
Nat Commun 11, 659 (2020) DOI: 10.1038/s41467-020-14383-0- Siesta
Vibron-assisted spin excitation in a magnetically anisotropic molecule
N. Bachellier, B. Verlhac, L. Garnier, J. Zaldivar, C. Rubio-Verdu,P. Abufager, M. Ormaza, D. J. Choi, M. L. Bocquet, J. I. Pascual, N. Lorente, and L. Limot
Nat Commun 11, 1619 (2020) DOI: 10.1038/s41467-020-15266-0- Siesta
Edge induced band bending in van der Waals heterojunctions: A first principle study
Y. Ou, Z. Kang,Q. L. Liao, Z. Zhang, and Y. Zhang
Nano Res. 13, 701–708 (2020) DOI: 10.1007/s12274-020-2679-y- Siesta
Chevron-type graphene nanoribbons with a reduced energy band gap: Solution synthesis, scanning tunneling microscopy and electrical characterization
X. M. Liu, G. Li, A. Lipatov, T. Sun, M. M. Pour, N. R. Aluru, J. W. Lyding, and A. Sinitskii
Nano Res. 13, 1713–1722 (2020) DOI: 10.1007/s12274-020-2797-6- Siesta
Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
L. O. Jones, M. A. Mosquera, G. C. Schatz, and M. A. Ratner
J. Am. Chem. Soc. 142, 7, 3281–3295 (2020) DOI: 10.1021/jacs.9b10780- Siesta
Cation Engineering in Two-Dimensional Ruddlesden-Popper Lead Iodide Perovskites with Mixed Large A-Site Cations in the Cages
Y. P. Fu, X. Y. Jiang, X. T. Li, B. Traore, I. Spanopoulos, C. Katan, J. Even, M. G. Kanatzidis, and E. Harel
J. Am. Chem. Soc. 142, 8, 4008–4021 (2020) DOI: 10.1021/jacs.9b13587- Siesta
Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse
X. T. Li, Y. H. He, M. Kepenekian, P. J. Guo, W. J. Ke, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, and M. G. Kanatzidis
J. Am. Chem. Soc. 142, 14, 6625–6637 (2020) DOI: 10.1021/jacs.0c00101- Siesta
Single-Molecule Conductance through an Isoelectronic B-N Substituted Phenanthrene Junction
Z. H. Zhao, L. Wang, S. Li, W. D. Zhang, G. He, D. Wang, S. M. Hou, and L. J. Wan
J. Am. Chem. Soc. 142, 18, 8068–8073 (2020) DOI: 10.1021/jacs.0c00879- Siesta
Proton removal-induced positive and negative magnetoresistance in cobalt heme analogs
- Siesta
Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation
- Siesta
Spin-dependent Seebeck effect, and spin-filtering and diode effects in magnetic boron-nitrogen nanotube heterojunctions
- Siesta
Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Q. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T. D. Kuehne, K. Ohno, Y. Kawazoe, and Y. Y. Liang
J. Mater. Chem. C 15 (2020) DOI: 10.1039/C9TC06837F- Siesta
Electrical properties and spintronic application of carbon phosphide nanoribbons with edge functionalization
- Siesta
Asymmetrically flexoelectric gating effect of Janus transition-metal dichalcogenides and their sensor applications
K. P. Dou, H. H. Ku, X. H. Wang, X. Y. Wang, H. Jin, G. P. Zhang, X. Q. Shi, and L. Z. Kou
J. of Materials Chemistry C 33 (2020) DOI: 10.1039/D0TC02610G- Siesta
Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances
A. Bafekry, M.M. Obeid, C. V. Nguyen, M. Ghergherehchi, and M. B. Tagani
J. of Materials Chemistry A 26 (2020) DOI: 10.1039/D0TA02847A- Siesta
Engineering the hydrogen evolution reaction of transition metals: effect of Li ions
A: Guha, N. M. Kaley, J. Mondal, and T. N. Narayanan
J. of Materials Chemistry A 31 (2020) DOI: 10.1039/C9TA12926J- Siesta
Water-induced formation of an alkali-ion dimer in cryptomelane nanorods
S. B. Cheng, V. Sharma, A. S. Poyraz, L. J. Wu, X. Li, A. Marschilok, E. S. Takeuchi, K. J. Takeuchi, M. V. Fernandez-Serra, and Y. M. MV
Chemical Science 19 (2020) DOI: 10.1039/D0SC01517B- Siesta
Tuning the thermoelectrical properties of anthracene-based self-assembled monolayers
A. Ismael, X. T. Wang, T. L. R. Bennett, L. A. Wilkinson, B. J. Robinson, N. J. Long, L. F. Cohen, and C. J. Lambert
Chemical Science 26 (2020) DOI: 10.1039/D0SC02193H- Siesta
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
A. Bafekry, C. Stampfl, M. Ghergherehchi, and S. F. Shayesteh
Carbon 157, 371-384 (2020) DOI: 10.1016/j.carbon.2019.10.038- Siesta
The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing
E. D. Martins, R. G. Amorim, G. T. Feliciano, R. H. Scheicher, and A. R. Rocha
Carbon 158, 314-319 (2020) DOI: 10.1016/j.carbon.2019.10.067- Siesta
Hydrogen-dominated metal-free growth of graphitic-nitrogen doped graphene with n-type transport behaviors
J. Yang, W. Z. He, Q. Q. Jiang, Z. H. Chen, H.x. Ju, X. D. Xue, Z. P. Xu, P.A. Hu, and G. Yu
Carbon 161,123-131 (2020) DOI: 10.1016/j.carbon.2020.01.051- Siesta
Electronic and magnetic properties of pentagonal nanoribbons
J. D. Correa, M. Pacheco, S. Bravo, and L. Chico
Carbon 162, 209-219 (2020) DOI: 10.1016/j.carbon.2020.02.037- Siesta
Role of knock-on in electron beam induced etching of diamond
M. Fronzi, J. Bishop, A. A. Martin, M. H. N. Assadi, B. Regan, C. Stampfl, I. Aharonovich, M. J. Ford, and M. Toth
Carbon 164, 51-58 (2020) DOI: 10.1016/j.carbon.2020.03.039- Siesta
Electronic and structural properties of tetragraphenes
F. M. de Vasconcelos, A. G. Souza, V. Meunier, and E. C. Girao
Carbon 167, 403-413 (2020) DOI: 10.1016/j.carbon.2020.05.030- Siesta
Oxygen intercalated graphene on SiC(0001): Multiphase SiOx layer formation and its influence on graphene electronic properties
I. Antoniazzi, T. Chagas, M. J. S. Matos, L. A. B. Marcal, E. A. Soares, M. S. C. Mazzoni, R. H. Miwa, J. M. J. Lopes, A. Malachias, R. Magalhaes-Paniago, and M. H. Oliveira
Carbon 167, 746-759 (2020) DOI: 10.1016/j.carbon.2020.05.064- Siesta
Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared Photodetection
D. Saha, A. Varghese, and S. Lodha
ACS Appl. Nano Mater. 3, 1, 820–829 (2020) DOI: 10.1021/acsanm.9b02342- Siesta
DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N-Terminated Carbon Nanotube Electrodes
I. Djurisic, M. S. Drazic, A. Z. Tomovic, M. Spasenovic, Z. Sljivancanin, V. P. Jovanovic, and R. Zikic
ACS Appl. Nano Mater. 3, 3, 3034–3043 (2020) DOI: 10.1021/acsanm.0c00385- Siesta
First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing
D. Chakraborty and P. Johari
ACS Appl. Nano Mater. 3, 6, 5160–5171 (2020) DOI: 10.1021/acsanm.0c00500- Siesta
Interface Engineering in Hybrid Iodide CH3NH3PbI3 Perovskites Using Lewis Base and Graphene toward High-Performance Solar Cells
C. J. Yu, Y. H. Kye, U. G. Jong, K. C. Ri, S. H. Choe, J. S. Kim, S. G. Ko, G. I. Ryu, and B. Kim
ACS Appl. Mater. Interfaces 12, 1, 1858–1866 (2020) DOI: 10.1021/acsami.9b17552- Siesta
One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions
T. Wakahara, K. Nagaoka, A. Nakagawa, C. Hirata, Y. Matsushita, K. Miyazawa, O. Ito, Y. Wada, M. Takagi, T. Ishimoto, M. Tachikawa, and K. Tsukagoshi
ACS Appl. Mater. Interfaces 12, 2, 2878–2883 (2020) DOI: 10.1021/acsami.9b18784- Siesta
Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization
L.O. Jones, M. A. Mosquera, M. A. Ratner, and G. C. Schatz
ACS Appl. Mater. Interfaces 12, 4, 4607–4615 (2020) DOI: 10.1021/acsami.9b19639- Siesta
Importance of Vacancies and Doping in the Hole-Transporting Nickel Oxide Interface with Halide Perovskites
B. Traore, L. Pedesseau, J.C. Blancon, S. Tretiak, A.D. Mohite, J. Even, C. Katan, and M. Kepenekian
ACS Appl. Mater. Interfaces 12, 5, 6633–6640 (2020) DOI: 10.1021/acsami.9b19457- Siesta
Electronic structure of the parent compound of superconducting infinite-layer nickelates
M. Hepting, D. Li, C.J. Jia, H. Lu, E. Paris, Y. Tseng, X. Feng, M. Osada, E. Been, Y. Hikita, Y.D. Chuang, Z. Hussain, K.J. Zhou, A. Nag, M. Garcia-Fernandez, M. Rossi, H.Y. Huang, D.J. Huang, Z.X. Shen, T. Schmitt, H.Y. Hwang, B. Moritz, J. Zaanen, T.P. Devereaux, and W.S. Lee
Nature Materials 19, 381–385 (2020) DOI: 10.1038/s41563-019-0585-z- Quantum ESPRESSO
Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework
A. Schneemann, L.F. Wan, A.S. Lipton, Y.S. Liu, J.L. Snider, A.A. Baker, J.D. Sugar, C.D. Spataru, J.H. Guo, T.S. Autrey, M. Jorgensen, T.R. Jensen, B.C. Wood, M.D. Allendorf, and V. Stavila
10.1021/acsnano.0c03764 http://www.max-centre.eu/10.1021/acsnano.0c03764- Quantum ESPRESSO
Long-range ordered and atomic-scale control of graphene hybridization by photocycloaddition
M. Yu, C. Chen, Q. Liu, C. Mattioli, H.Q. Sang, G.Q. Shi, W.J. Huang, K.C. Shen, Z. Li, P.C. Ding, P.F. Guan, S.S: Wang, Y. Sun, J.P. Hu, A. Gourdon, L. Kantorovich, F. Besenbacher, M.S. Chen, F. Song, and F. Rosei
NATURE CHEMISTRY 12, 1035–1041 (2020) DOI: 10.1038/s41557-020-0540-2- CP2K
Zirconium nitride catalysts surpass platinum for oxygen reduction
Y. Yuan, J.H. Wang, S. Adimi, H.J. Shen, T. Thomas, R.G. Ma, J.P. Attfield, and M.H. Yang
Nature Materials 19, 282–286 (2020) DOI: 10.1038/s41563-019-0535-9- Quantum ESPRESSO
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells
H.Z. Lu, Y.H. Liu, P. Ahlawat, A. Mishra, W.R. Tress, F.T. Eickemeyer, Y.G. Yang, F. Fu, Z.W. Wang, C.E. Avalos, B.I. Carlsen, A. Agarwalla, X. Zhang, X.G. Li, Y.Q. Zhan, S.M. Zakeeruddin, L. Emsley, U. Rothlisberger, L.R. Zheng, A. Hagfeldt, and M. Gratzel
SCIENCE 370, 6512 (2020) DOI: 10.1126/science.abb8985- CP2K
Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions
A.C. Aragones, A. Martin-Rodriguez, D. Aravena, J. Puigmarti-Luis, D.B. Amabilino, N. Aliaga-Alcalde, A. Gonzalez-Campo, E. Ruiz, and I. Diez-Perez
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 59, 43 (2020) DOI: 10.1002/anie.202007237- Siesta
Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid
Y. Huang, T.T. Yang, H.S. Yu, X.Y. Li, J. Zhao, G.Z. Zhang, X. Li, L. Yang, and J. Jiang
ACS APPLIED MATERIALS & INTERFACES 12, 43, 48684–48690 (2020) DOI: 10.1021/acsami.0c15315- CP2K
Atomic-Scale Control of Electronic Structure and Ferromagnetic Insulating State in Perovskite Oxide Superlattices by Long-Range Tuning of BO(6)Octahedra
W.W. Li, B.N. Zhu, R.X. Zhu, Q. Wang, P. Lu, Y.W. Sun, C. Cafolla, Z.M. Qi, A.P. Chen, P. Gao, H.Y. Wang, Q. He, K.H.L. Zhang, and J.L. MacManus-Driscoll
ADVANCED FUNCTIONAL MATERIALS 30, 40 (2020) DOI: 10.1002/adfm.202001984- AiiDA
Strain-Induced Ultrahigh Electron Mobility and Thermoelectric Figure of Merit in Monolayer alpha-Te
J.L. Ma, F.C. Meng, J. He, Y. Jia, and W. Li
ACS APPLIED MATERIALS & INTERFACES 12, 39, 43901–43910 (2020) DOI: 10.1021/acsami.0c10236- Yambo
Hydrophobic stabilizer-anchored fully inorganic perovskite quantum dots enhance moisture resistance and photovoltaic performance
J. Kim, S. Cho, F. Dinic, J. Choi, C. Choi, S.M. Jeong, J.S. Lee, O. Voznyy, M.J. Ko, and Y. Kim
NANO ENERGY 75, 104985 (2020) DOI: 10.1016/j.nanoen.2020.104985- CP2K
Exciton-Phonon Interaction and Relaxation Times from First Principles
H.Y. Chen, D. Sangalli, and M. Bernardi
PHYSICAL REVIEW LETTERS 125, 107401 (2020) DOI: 10.1103/PhysRevLett.125.107401- Yambo
Intrinsic quantum confinement in formamidinium lead triiodide perovskite
A.D. Wright, G. Volonakis, J. Borchert, C.L. Davies, F. Giustino, M.B. Johnston, and L.M. Herz
Nature Materials 19, 1201–1206 (2020) DOI: 10.1038/s41563-020-0774-9- Quantum ESPRESSO
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning
W.B. Chu, W.A. Saidi, and O.V. Prezhdo
ACS NANO 14, 8, 10608–10615 (2020) DOI: 10.1021/acsnano.0c04736- CP2K
Giant spin signals in chemically functionalized multiwall carbon nanotubes
R. Bonnet, P. Martin, S. Suffit, P. Lafarge, A. Lherbier, J.C. Charlier, M.L. Della Rocca, and C. Barraud
SCIENCE ADVANCES 6, 31 (2020) DOI: 10.1126/sciadv.aba5494- Siesta
Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron-Transporting Materials for Inverted Perovskite Solar Cells
R. Zhu, Q.S. Li, and Z.S. Li
ACS APPLIED MATERIALS & INTERFACES 12, 34, 38222–38231(2020) DOI: 10.1021/acsami.0c10996- CP2K
Potassium Nickel Iron Hexacyanoferrate as Ultra-Long-Life Cathode Material for Potassium-Ion Batteries with High Energy Density
S.K. Chong, J. Yang, L. Sun, S.W. Guo, Y.N. Liu, and H.K. Liu
ACS NANO 14, 8, 9807–9818 (2020) DOI: 10.1021/acsnano.0c02047- Quantum ESPRESSO
Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts
V.L. Dagle, A.D. Winkelman, N.R. Jaegers, J. Saavedra-Lopez, J.Z. Hu, M.H. Engelhard, S.E. Habas, S.A. Akhade, L. Kovarik, V.A.Glezakou, R. Rousseau, R, Y. Wang, and R.A. Dagle
ACS CATALYSIS 10, 18, 10602–10613 (2020) DOI: 10.1021/acscatal.0c02235- CP2K
Detecting Chirality in Two-Terminal Electronic Nanodevices
X. Yang, C.H. van der Wal, and B.J. van Wees
NANO LETTERS 20, 8, 6148–6154 (2020) DOI: 10.1021/acs.nanolett.0c02417- Siesta
Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity
C.Y. Zhou, Z. Sanders-Bellis, T.J. Smart, W.R. Zhang, L.H. Zhang, Y. Ping, and M.Z. Liu
CHEMISTRY OF MATERIALS 32, 15, 6401–6409 (2020) DOI: 10.1021/acs.chemmater.0c01481- Yambo
Achieving Fast and Durable Lithium Storage through Amorphous FeP Nanoparticles Encapsulated in Ultrathin 3D P-Doped Porous Carbon Nanosheets
Z.M. Zheng, H.H. Wu, H.D. Liu, Q.B. Zhang, X. He, S.C. Yu, V. Petrova, J. Feng, R. Kostecki, P. Liu, D.L. Peng, M.L. Liu, and M.S. Wang
ACS NANO 14, 8, 9545–9561 (2020) DOI: 10.1021/acsnano.9b08575- Quantum ESPRESSO
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
S.A.F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, and A.J. Logsdail
ACS CATALYSIS 10, 15, 8904–8915 (2020) DOI: 10.1021/acscatal.0c01454- CP2K
A critical examination of compound stability predictions from machine-learned formation energies
C.J. Bartel, A. Trewartha, Q. Wang, A. Dunn, A. Jain, and Ceder
NPJ COMPUTATIONAL MATERIALS 6, 97 (2020) DOI: 10.1038/s41524-020-00362-y- AiiDA
Simultaneous Evaluation of Reaction and Diffusion over Molecular Sieves for Shape-Selective Catalysis
J.F. Han, Z.Q. Liu, H. Li, J.W. Zhong, W.N. Zhang, J.D. Huang, A.M. Zheng, Y.X. Wei, and Z.M. Liu
ACS CATALYSIS 10, 15, 8727–8735 (2020) DOI: 10.1021/acscatal.0c02054- CP2K
Tuning Electrical Conductance in Bilayer MoS2 through Defect-Mediated Interlayer Chemical Bonding
L.L. Zhang, G. Wang, Y.B. Zhang, Z.P. Cao, Y. Wang, T.J. Cao, C. Wang, B. Cheng, W.Q. Zhang, X.G. Wan, J.H. Lin, S.J. Liang, and F. Miao
ACS Nano 14, 8, 10265–10275 (2020) DOI: 10.1021/acsnano.0c03665- Siesta
Symmetry Dictated Grain Boundary State in a Two-Dimensional Topological Insulator
H.W. Kim, S.H. Kang, H.J. Kim, K. Chae, S. Cho, W. Ko, S. Jeon, S.H. Kang, H. Yang, S.W. Kim, S. Park, S. Hwang, Y.K. Kwon,and Y.W. Son
NANO LETTERS 20, 8, 5837–5843 (2020) DOI: 10.1021/acs.nanolett.0c01756- Siesta
Chemical gradients in human enamel crystallites
K.A. DeRocher, P.J.M. Smeets, B.H. Goodge, M.J. Zachman, P.V. Balachandran, L. Stegbauer, M.J. Cohen, L.M. Gordon, J.M. Rondinelli, L.F. Kourkoutis, and D. Joester
Nature 583, 66–71 (2020) DOI: 10.1038/s41586-020-2433-3- Quantum ESPRESSO
Chirality-induced relaxor properties in ferroelectric polymers
Y. Liu, B. Zhang, W.H. Xu, A. Haibibu, Z.B. Han, W.C. Lu, J. Bernholc, and Q. Wang
Nature Materials 19, 1169–1174 (2020) DOI: 10.1038/s41563-020-0724-6- Quantum ESPRESSO
Bulk and Nanocrystalline Cesium Lead-Halide Perovskites as Seen by Halide Magnetic Resonance
L. Piveteau, M. Aebli, N. Yazdani, M. Millen, L. Korosec, F. Krieg, B.M. Benin, V. Morad, C. Piveteau, T. Shiroka, A. Comas-Vives, C. Coperet, A.M. Lindenberg, V. Wood, R. Verel, and M.V. Kovalenko
ACS CENTRAL SCIENCE 6, 7, 1138–1149 (2020) DOI: 10.1021/acscentsci.0c00587- CP2K
Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System
K.Z. Latt, J.A. Schlueter, P. Darancet, and S.W. Hla
CS Nano 14, 7, 8887–8893 (2020) DOI: 10.1021/acsnano.0c03694- Siesta
Electrochemical Oxidation of Metal-Catechol Complexes as a New Synthesis Route to the High-Quality Ternary Photoelectrodes: A Case Study of Fe2TiO5 Photoanodes
D. Lee, V.U. Baltazar, T.J. Smart, Y. Ping, and K.S. Choi
ACS APPLIED MATERIALS & INTERFACES 12, 26, 29275–29284 (2020) https://doi.org/10.1021/acsami.0c05359- Yambo
Identifying the Role of A-Site Cations in Modulating Oxygen Capacity of Iron-Based Perovskite for Enhanced Chemical Looping Methane-to-Syngas Conversion
L. Zhang, W.B. Xu, J. Wu, Y. Hu, C.D. Huang, Y.Y. Zhu, M. Tian, Y. Kang, X.L. Pan, Y. Su, J.H. Wang, and X.D. Wang
ACS CATALYSIS 10, 16, 9420–9430 (2020) DOI: 10.1021/acscatal.0c01811- CP2K
Constructing Dual-Molecule Junctions to Probe Intermolecular Crosstalk
X.H. Wu, F. Chen, F. Yan, L.Q. Pei, R. Hou, J.R. Horsley, A.D. Abell, X.S. Zhou, J.X. Yu, D.F. Li, S. Jin, and B.W. Mao
ACS APPLIED MATERIALS & INTERFACES 12, 27, 30584–30590 (2020) DOI: 10.1021/acsami.0c01556- Siesta
Rapid Prediction of Bimetallic Mixing Behavior at the Nanoscale
J. Dean, M.J. Cowan, J. Estes, M. Ramadan, and G. Mpourmpakis
ACS NANO 14, 7, 8171–8180 (2020) DOI: 10.1021/acsnano.0c01586- CP2K
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal
T. Buttersack, P.E. Mason, R.S. McMullen, H.C. Schewe, T. Martinek, K. Brezina, M. Crhan, A. Gomez, D. Hein, G. Wartner, R. Seidel, H. Ali, S. Thurmer, O. Marsalek, B. Winter, and S.E. Bradforth
SCIENCE 368, 6495 (2020) DOI: 10.1126/science.aaz7607- CP2K
Plasma-Treated Ultrathin Ternary FePSe3 Nanosheets as a Bifunctional Electrocatalyst for Efficient Zinc-Air Batteries
Y.A. Hao, A.J. Huang, S.L. Han, H.J. Huang, J.N. Song, X.L. Sun, Z.G. Wang, L.L. Li, F. Hu, J.J. Xue, and S.J. Peng
ACS APPLIED MATERIALS & INTERFACES 12, 26, 29393–29403 (2020) DOI: 10.1021/acsami.0c08133- Siesta
Ultrastable Sodium-Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier
Q.B. Guo, S. Li, X.J. Liu, H.C. Lu, X.Q. Chang, H.S. Zhang, X.H. Zhu, Q.Y. Xia, C.L. Yan, and H. Xia
ADVANCED SCIENCE 7, 11 (2020) DOI: 10.1002/advs.201903246- Siesta
Biomimetic micro cell cathode for high performance lithium-sulfur batteries
S.Y. Zhou, J.Y. Hu, S.G. Liu, J.X. Lin, J. Cheng, T. Mei, X.B. Wang, H.G. Liao, L. Huang, and S.G. Sun
NANO ENERGY 72, 104680 (2020) DOI: 10.1016/j.nanoen.2020.104680- CP2K
Computational framework for a systematic investigation of anionic redox process in Li-rich compounds
A.S. Tygesen, J.H. Chang, T. Vegge, and J.M. Garcia-Lastra
NPJ COMPUTATIONAL MATERIALS 6, 65 (2020) DOI: 10.1038/s41524-020-0335-4- AiiDA
Control of zeolite pore interior for chemoselective alkyne/olefin separations
Y. C. Chai, X. Han, W.Y. Li, S.S. Liu, S.K. Yao, C. Wang, W. Shi, I. Da-Silva, P. Manuel, Y.Q. Cheng, L.D. Daemen, A.J. Ramirez-Cuesta, C.C. Tang, L. Jiang, S.H. Yang, N.J. Guan, and L.D. Li
Science 368, 6494 (2020) DOI: 10.1126/science.aay8447- CP2K
Cross-plane transport in a single-molecule two-dimensional van der Waals heterojunction
S.Q. Zhao, Q.Q. Wu, J.C. Pi, J.Y. Liu,J.T. Zheng, S.J. Hou, J.Y. Wei, R.H. Li, H. Sadeghi, Y. Yang, J. Shi, Z.B. Chen, Z.Y. Xiao, C. Lambert, and W.J. Hong
SCIENCE ADVANCES 6, 22 (2020) DOI: 10.1126/sciadv.aba6714- Siesta
On the van der Waals Epitaxy of Homo-/Heterostructures of Transition Metal Dichalcogenides
W. Mortelmans, A.N. Mehta, Y. Balaji, S. Sergeant, R. Meng, M. Houssa, S. De Gendt, M. Heyns, and C. Merckling
ACS APPLIED MATERIALS & INTERFACES 12, 24, 27508–27517 (2020) DOI: 10.1021/acsami.0c05872- Siesta
Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3
M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R.P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M.V. Kovalenko, N. Marzari, M. Grioni, and M. Chergui
PHYSICAL REVIEW LETTERS 124, 206402 (2020) DOI: 10.1103/PhysRevLett.124.206402- Yambo
High-Fidelity Transfer of Chemical Vapor Deposition Grown 2D Transition Metal Dichalcogenides via Substrate Decoupling and Polymer/Small Molecule Composite
P.J. Wang, S.P. Song, A. Najafi, C. Huai, P.H. Zhang, Y.L. Hou, S.M. Huang, and H. Zeng
ACS NANO 14, 6, 7370–7379 (2020) DOI: 10.1021/acsnano.0c02838- Quantum ESPRESSO
Magneto-optical response of chromium trihalide monolayers: chemical trends
A. Molina-Sanchez, G. Catarina, D. Sangalli, and J. Fernandez-Rossier
JOURNAL OF MATERIALS CHEMISTRY C 26 (2020) DOI: 10.1039/D0TC01322F- Yambo
Excitons and Electron-Hole Liquid State in 2D gamma-Phase Group-IV Monochalcogenides
N.N. Luo, W.H. Duan, B.I. Yakobson, and X.L. Zou
ADVANCED FUNCTIONAL MATERIALS 30, 19 (2020) DOI: 10.1002/adfm.202000533- Yambo
Growth, charge and thermal transport of flowered graphene
A. Cresti, J. Carrete, H. Okuno, T. Wang, G.K.H. Madsen, N. Mingo, and P. Pochet
CARBON 161, 259-268 (2020) DOI: 10.1016/j.carbon.2020.01.040- BigDFT
Elucidating the Effect of Planar Graphitic Layers and Cylindrical Pores on the Storage and Diffusion of Li, Na, and K in Carbon Materials
E. Olsson, J. Cottom, H.H. Au, Z.Y. Guo, A.C.S. Jensen, H. Alptekin, A.J. Drew, M.M. Titirici, and Q. Cai
ADVANCED FUNCTIONAL MATERIALS 30, 17 (2020) DOI: 10.1002/adfm.201908209- CP2K
Iron-based binary ferromagnets for transverse thermoelectric conversion
A. Sakai, S. Minami, T. Koretsune, T.S. Chen, T. Higo, Y.M. Wang, T. Nomoto, M. Hirayama, S. Miwa, D. Nishio-Hamane, F. Ishii, R. Arita, and S. Nakatsuji
Nature 581, 53–57(2020) DOI: 10.1038/s41586-020-2230-z- Quantum ESPRESSO
Sculpting Artificial Edges in Monolayer MoS2 for Controlled Formation of Surface-Enhanced Raman Hotspots
R. Rani, A. Yoshimura, S. Das, M.R. Sahoo, A. Kundu, K.K. Sahu, V. Meunier, S.K. Nayak, N. Koratkar, and K.S. Hazra
ACS Nano 14, 5, 6258–6268 (2020) DOI: 10.1021/acsnano.0c02418- Siesta
Anisotropic Transport Property of Antimonene MOSFETs
Y.H. Yin, C. Shao, C. Zhang, Z.F. Zhang, X.W. Zhang, J. Robertson, and Y.Z. Guo
ACS APPLIED MATERIALS & INTERFACES 12, 19, 22378–22386 (2020) DOI: 10.1021/acsami.0c04662- Siesta
Spin-Triplet Excitonic Insulator: The Case of Semihydrogenated Graphene
Z.Y. Jiang, W.K. Lou, Y. Liu, Y.C. Li, H.F. Song, K. Chang, W.H. Duan, and S.B. Zhang
PHYSICAL REVIEW LETTERS 124, 166401 (2020) DOI: 10.1103/PhysRevLett.124.166401- Yambo
Performance Limit of Monolayer WSe2 Transistors; Significantly Outperform Their MoS2 Counterpart
X.T. Sun, L. Xu, Y. Zhang, W.Z. Wang, S.Q. Liu, C. Yang, Z.Y. Zhang, and J. Lu
ACS APPLIED MATERIALS & INTERFACES 12, 18, 20633–20644 (2020) DOI: 10.1021/acsami.0c01750- Siesta
Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence
C.X. Ma, Z.C. Xiao, A.A. Puretzky, H. Wang, A. Mohsin, J.S. Huang, L.B. Liang, Y.D. Luo, B.J. Lawrie, G. Gu, W.C. Lu, K.L. Hong, J. Bernholc, and A.P. Li
ACS NANO 14, 4, 5090–5098 (2020) DOI: 10.1021/acsnano.0c01737- Quantum ESPRESSO
Strongly correlated electrons and hybrid excitons in a moire heterostructure
Y. Shimazaki, I. Schwartz, K.Watanabe, T. Taniguchi, M. Kroner, and A. Imamoglu
Nature 580, 472–477 (2020) DOI: 10.1038/s41586-020-2191-2- Quantum ESPRESSO
Electronic Transport through DNA Nucleotides in BC3 Nanogap for Rapid DNA Sequencing
R.L. Kumawat, P. Garg, G. Bhattacharyya, and B. Pathak
ACS APPLIED ELECTRONIC MATERIALS 2, 5, 1218–1225 (2020) DOI: 10.1021/acsaelm.0c00024- Siesta
Sub-Angstrom Characterization of the Structural Origin for High In-Plane Anisotropy in 2D GeS2
X.D. Wang, J.L. Tan, C.Q. Han, J.J. Wang, L. Lu, H.C. Du, C.L. Jia, V.L. Deringer, J. Zhou, and W. Zhang
ACS NANO 14, 4, 4456–4462 (2020) DOI: 10.1021/acsnano.9b10057- Quantum ESPRESSO
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
- CP2K
Antimicrobial Metal Nanomaterials: From Passive to Stimuli-Activated Applications
S. Cheeseman, A.J. Christofferson, R. Kariuki, D. Cozzolino, T. Daeneke, R.J. Crawford, V.K. Truong, J. Chapman, and A. Elbourne
ADVANCED SCIENCE 7, 10 (2020) DOI: 10.1002/advs.201902913- BigDFT
Infrared dielectric metamaterials from high refractive index chalcogenides
H.N.S. Krishnamoorthy, G. Adamo, J. Yin, V. Savinov, N.I. Zheludev, and C. Soci
NATURE COMMUNICATIONS 11, 1692 (2020) DOI: 10.1038/s41467-020-15444-0- Yambo
Direct evidence of spatial stability of Bose-Einstein condensate of magnons
I.V. Borisenko, B. Divinskiy, V.E. Demidov, G. Li, T. Nattermann, V.L. Pokrovsky, and S.O. Demokritov
NATURE COMMUNICATIONS 11, 1691 (2020) DOI: 10.1038/s41467-020-15468-6- Yambo
Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell
A. Radmilovic, T.J. Smart, Y. Ping, and K.S. Choi
CHEMISTRY OF MATERIALS 32, 7, 3262–3270 (2020) DOI: 10.1021/acs.chemmater.0c00545- Yambo
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L. Ganzer, M. Maiuri, J.J. Wang, D. Dumcenco, A. Kis, L. Wirtz, A. Marini, G. Soavi, and A.C. Ferrari
ACS NANO 14, 5, 5700–5710 (2020) DOI: 10.1021/acsnano.0c00309- Quantum ESPRESSO
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L. Ganzer, M. Maiuri, J.J. Wang, D. Dumcenco, A. Kis, L. Wirtz, A. Marini, G. Soavi, and A.C. Ferrari
ACS NANO 14, 5, 5700–5710 (2020) DOI: 10.1021/acsnano.0c00309- Yambo
Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
W.N. Chen, D. Talreja, D. Eichfeld, P. Mahale, N.N. Nova, H.Y. Cheng, J.L. Russell, S.Y. Yu, N. Poilvert, G. Mahan, S.E. Mohney, V.H. Crespi, T.E. Mallouk, J.V. Badding, B. Foley, V. Gopalan, and I. Dabo
ACS NANO 14, 4, 4235–4243 (2020) DOI: 10.1021/acsnano.9b09487- Quantum ESPRESSO
Controlled Quantum Dot Formation in Atomically Engineered Graphene Nanoribbon Field-Effect Transistors
M. El Abbassi, M.L. Perrin, G.B. Barin, S. Sangtarash, J. Overbeck, O. Braun, C.J. Lambert, Q. Sun, T. Prechtl, A. Narita, K. Mullen, P. Ruffieux, H. Sadeghi, R. Fasel, and M. Calame
ACS Nano 14, 5, 5754–5762 (2020) DOI: 10.1021/acsnano.0c00604- Siesta
In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
ACS APPLIED MATERIALS & INTERFACES 12, 19, 21559–21568 (2020) DOI: 10.1021/acsami.0c01659- AiiDA
Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary
Q. Sun, O. Groning, J. Overbeck, O. Braun, M.L. Perrin, G.B. Barin, M. El Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C.A. Pignedoli, M. Calame, R. Fasel, and P. Ruffieux
ADVANCED MATERIALS 32, 12 (2020) DOI: 10.1002/adma.201906054- AiiDA
In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
ACS APPLIED MATERIALS & INTERFACES 12, 19, 21559–21568 (2020) DOI: 10.1021/acsami.0c01659- CP2K
Universal In Situ Substitutional Doping of Transition Metal Dichalcogenides by Liquid-Phase Precursor-Assisted Synthesis
T.Y. Zhang, K. Fujisawa, F. Zhang, M.Z. Liu, M.C. Lucking, R.N. Gontijo, Y. Lei, H. Liu, K. Crust, T. Granzier-Nakajima, H. Terrones, A.L. Elias, and M. Terrones
ACS NANO 14, 4, 4326–4335 (2020) DOI: 10.1021/acsnano.9b09857- Quantum ESPRESSO
Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3
I. Cucchi, A. Marrazzo, E. Cappelli, S. Ricco, F.Y. Bruno, S. Lisi, M. Hoesch, T.K. Kim, C. Cacho, C. Besnard, E. Giannini, N. Marzari, M. Gibertini, F. Baumberger, and A. Tamai
PHYSICAL REVIEW LETTERS 124, 106402 (2020) DOI: 10.1103/PhysRevLett.124.106402- AiiDA
Quantifying Diffusion through Interfaces of Lithium-Ion Battery Active Materials
P. Benedek, O.K. Forslund, E. Nocerino, N. Yazdani, N. Matsubara, Y. Sassa, F. Juranyi, M. Medarde, M. Telling, M. Mansson, and V. Wood
ACS APPLIED MATERIALS & INTERFACES 12, 14, 16243–16249 (2020) DOI: 10.1021/acsami.9b21470- CP2K
Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic-Inorganic Perovskites on Macro- and Nanoscales
L. Collins, E.S. Muckley, H. Tsai, D. Ghosh, A.J. Neukirch, S. Tretiak, S.V. Kalinin, W.Y. Nie, and I.N. Ivanov
ACS APPLIED MATERIALS & INTERFACES 12, 13, 15380–15388 (2020) DOI: 10.1021/acsami.0c00561- CP2K
Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy
N. Briggs, B. Bersch, Y.X. Wang, J. Jiang, R.J. Koch, N. Nayir, K. Wang, M. Kolmer, W. Ko, A.D. Duran, S. Subramanian, C.Y. Dong, J. Shallenberger, M.M. Fu, Q. Zou, Y.wW Chuang, Z. Gai, and A.P. Li
Nature Materials 19, 637–643 (2020) DOI: 10.1038/s41563-020-0631-x- Quantum ESPRESSO
Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping
C. Yu, Y. Li, M. Willans, Y. Zhao, K.R. Adair, F.P. Zhao, W.H. Li, S.X. Deng, J.W. Liang, M.N. Banis, R.Y. Li, H. Huang, L. Zhang, R. Yang, S.G. Lu, Y.N. Huang, and X.L. Sun
NANO ENERGY 69, 104396 (2020) DOI: 10.1016/j.nanoen.2019.104396- CP2K
Probing the Magnetism of Topological End States in 5-Armchair Graphene Nanoribbons
J. Lawrence, P. Brandimarte, A. Berdonces-Layunta, M.S.G. Mohammed, A. Grewal, C.C. Leon, D. Sanchez-Portal, and D.G. de Oteyza
ACS Nano 14, 4, 4499–4508 (2020) DOI: 10.1021/acsnano.9b10191- Siesta
A Critical Review of Machine Learning of Energy Materials
C. Chen, Y.X. Zuo, W.K. Ye, X.G. Li, Z. Deng, and S.P. Ong
ADVANCED ENERGY MATERIALS 10, 8 (2020) DOI: 10.1002/aenm.201903242- AiiDA
Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration
F. Lin, Y. Chen, L. Zhang, D.H. Mei, L. Kovarik, B. Sudduth, H.M. Wang, F. Gao, and Y. Wang
ACS CATALYSIS 10, 7, 4268–4279 (2020) DOI: 10.1021/acscatal.9b04654- CP2K
Stabilizing Surface Passivation Enables Stable Operation of Colloidal Quantum Dot Photovoltaic Devices at Maximum Power Point in an Air Ambient
J. Choi, M.J. Choi, J. Kim, F. Dinic, P. Todorovic, B. Sun, M.Y. Wei, S.W. Baek, S. Hoogland, F.P.G. de Arquer, O. Voznyy, and E.H. Sargent
ADVANCED MATERIALS 32, 7 (2020) DOI: 10.1002/adma.201906497- CP2K
Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe-Organic van der Waals Heterostructures
S.W. Li, C.M. Zhong, A. Henning, V.K. Sangwan, Q.F. Zhou, X.L. Liu, M.S. Rahn, S.A. Wells, H.Y. Park, J. Luxa, Z. Sofer, A. Facchetti, P. Darancet, T.J. Marks, L.J. Lauhon, E.A. Weiss, and M.C. Hersam
ACS NANO 14, 3, 3509–3518 (2020) DOI: 10.1021/acsnano.9b09661- Quantum ESPRESSO
Room Temperature Commensurate Charge Density Wave on Epitaxially Grown Bilayer 2H-Tantalum Sulfide on Hexagonal Boron Nitride
W. Fu, J.S. Qiao, X.X. Zhao, Y. Chen, D.Y. Fu, W. Yu, K. Leng, P. Song, Z. Chen, T. Yu, S.J. Pennycook, S.K. Quek, and L.P. Loh
ACS NANO 14, 4, 3917–3926 (2020) DOI: 10.1021/acsnano.0c00303- Quantum ESPRESSO
Metal-Organic Frameworks for the Adsorptive Removal of Gaseous Aliphatic Ketones
K. Vikrant, K.H. Kim, S. Kumar, and D.W. Boukhvalov
ACS APPLIED MATERIALS & INTERFACES 12, 9, 10317–10331 (2020) DOI: 10.1021/acsami.9b20375- Siesta
Polarization Screening Mechanisms at La0.7Sr0.3MnO3-PbTiO3 Interfaces
J.J.P. Peters, N.C. Bristowe, D. Rusu, G. Apachitei, R. Beanland, M. Alexe, and A.M. Sanchez
ACS APPLIED MATERIALS & INTERFACES 12, 9, 10657–10663 (2020) DOI: 10.1021/acsami.9b21619- Siesta
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R. Arita, F. Mauri, and J.A. Flores-Livas
Nature 578, 66–69(2020) DOI: 10.1038/s41586-020-1955-z- Quantum ESPRESSO
High on/off Current Ratio in Dual in-Plane Gate Spin Transistor Based on the V-B Defect Hexagonal BN
H.L. Yu, X.F. Jiang, Y.J. Dong, Z.G. Shao, X.F. Yang, Y.M. Tao, and Y.S. Liu
ACS APPLIED ELECTRONIC MATERIALS 2, 2, 545–555 (2020) DOI: 10.1021/acsaelm.9b00795- Siesta
What Changes on the Inverse Catalyst? Insights from CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics
Y. Li, S.K. Li, M. Baumer, E.A. Ivanova-Shor, and L.V. Moskaleva
ACS CATALYSIS 10, 5, 3164–3174 (2020) DOI: 10.1021/acscatal.9b05175- CP2K
Band Depopulation of Graphene Nanoribbons Induced by Chemical Gating with Amino Groups
J.C. Li, P. Brandimarte, M. Vilas-Varela, N. Merino-Diez, C. Moreno, A. Mugarza, J.S. Mollejo, D. Sanchez-Portal, D.G. de Oteyza, M. Corso, A. Garcia-Lekue, D. Pena, and J.I. Pascual
ACS Nano 14, 2, 1895–1901 (2020) DOI: 10.1021/acsnano.9b08162- Siesta
Single-Atom Pt-N-3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N-2 Fixation
J. Li, P. Liu, Y.Z. Tang, H.L. Huang, H.Z. Cui, D.H. Mei, and C.L. Zhong
ACS CATALYSIS 10, 4, 2431–2442 (2020) DOI: 10.1021/acscatal.9b04925- CP2K
Kinetic Control of Morphology and Composition in Ge/GeSn Core/Shell Nanowires
S. Assali, R. Bergamaschini, E. Scalise, M.A. Verheijen, M. Albani, A. Dijkstra, A. Li, S. Koelling, E.P.A.M. Bakkers, F. Montalenti, and L. Miglio
ACS NANO 14, 2, 2445–2455 (2020) DOI: 10.1021/acsnano.9b09929- Quantum ESPRESSO
Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes
R.A. House, U. Maitra, M.A. Pérez-Osorio, J.G. Lozano, L. Jin, J.W. Somerville, L.C. Duda, A. Nag, A. Walters, K.J. Zhou, M.R. Roberts, and P.G. Bruce
Nature 577, 502–508 (2020) DOI: 10.1038/s41586-019-1854-3- Quantum ESPRESSO
Synthesis of a Hybrid Nanostructure of ZnO-Decorated MoS2 by Atomic Layer Deposition
I.K. Oh, W.H. Kim, L. Zeng, J. Singh, D. Bae, A.J.M. Mackus, J.G. Song, S. Seo, B. Shong, H. Kim, and S.F. Bent
ACS Nano 14, 2, 1757–1769 (2020) DOI: 10.1021/acsnano.9b07467- Quantum ESPRESSO
Fatigue of graphene
T. Cui, S. Mukherjee, P.M. Sudeep, G. Colas, F. Najafi, J. Tam, P.M. Ajayan, C.V. Singh, Y. Sun, and T. Filleter
Nature Materials 19, 405–411 (2020) DOI: 10.1038/s41563-019-0586-y- Quantum ESPRESSO
Lateral Heterostructure Field-Effect Transistors Based on Two-Dimensional Material Stacks with Varying Thickness and Energy Filtering Source
E.G. Marin, D. Marian, M. Perucchini, G. Fiori, and G. Iannaccone
ACS Nano 14, 2, 1982–1989 (2020) DOI: 10.1021/acsnano.9b08489- Quantum ESPRESSO
A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH4)(2) within Reduced Graphene Oxide
S. Jeong, T.W. Heo, J. Oktawiec, R.P.Shi, S. Kang, J.L. White, A. Schneemann, E.W. Zaia,L.W.F. Wan, K.G. Ray, Y.S. Liu, V. Stavila, J.H. Guo, J. R. Long, B.C. Wood, and J.J. Urban
ACS NANO 14, 2, 1745–1756 (2020) DOI: 10.1021/acsnano.9b07454- Quantum ESPRESSO
Perfluorinated Self-Assembled Monolayers Enhance the Stability and Efficiency of Inverted Perovskite Solar Cells
C.M. Wolff, L. Canil, C. Rehermann, N.N. Linh, F.S. Zu, M. Ralaiarisoa, P. Caprioglio, L. Fiedler, M. Stolterfoht, S. Kogikoski, I. Bald,N. Koch, E.L. Unger, T. Dittrich, A. Abate, and D. Neher
ACS Nano 14, 2, 1445–1456 (2020) DOI: 10.1021/acsnano.9b03268- Quantum ESPRESSO
Ultrafast charge ordering by self-amplified exciton-phonon dynamics in TiSe2
C. Lian, S.J. Zhang, S.Q. Hu, M.X. Guan, and S. Meng
NATURE COMMUNICATIONS 11, 43 (2020) DOI: 10.1038/s41467-019-13672-7- Yambo
Topological frustration induces unconventional magnetism in a nanographene
S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gruening, C.A. Pignedoli, K. Muellen, P. Liljeroth, P. Ruffieux, X.L. Feng, and R. Fasel
NATURE NANOTECHNOLOGY 15, 22–28 (2020) DOI: 10.1038/s41565-019-0577-9- AiiDA