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

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

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

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

Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport

J. Lee, H.S. Kim, and Y.H. Kim

ADVANCED SCIENCE 7, 16 (2020) DOI: 10.1002/advs.202001038
  • Siesta

Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials

S. Reichardt, and L. Wirtz

SCIENCE ADVANCES 371, 6531 (2020) DOI: 10.1126/sciadv.abb5915
  • Yambo

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

J. Borisek and A. Magistrato

ACS CATALYSIS 10, 9, 5328–5334 (2020) DOI: 10.1021/acscatal.0c00390
  • 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
  • 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

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

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

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

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

Automated in Silico Design of Homogeneous Catalysts

M. Foscato and V.R. Jensen

ACS CATALYSIS 10, 3, 2354–2377 (2020) DOI: 10.1021/acscatal.9b04952
  • AiiDA

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