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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
- CP2K
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
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
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
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
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
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
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