Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov

Computational and Theoretical Chemistry, Vol 1214, 113755 (2022) DOI: https://doi.org/10.1016/j.comptc.2022.113755

Simulation of Tribological Properties of a Graphene Bilayer with Twisted Layers

Minkin, A.S., Lebedeva, I.V., Popov, A.M., Knizhnik, A.A.

Nanobiotechnology Reports volume 17, pages 472–476 (2022) DOI: https://doi.org/10.1134/S2635167622040176

Exciton-phonon interaction calls for a revision of the "exciton" concept

Paleari, F., Marini, A.  

Physical Review B 106(12),125403, 2022 DOI: https://doi.org/10.1103/PhysRevB.106.125403

Quasiparticle Self-Consistent GW Study of Simple Metals

Friedrich, C., Blügel, S., Nabok, D.

 

Nanomaterials 12(20), 3660, 2022 DOI: https://doi.org/10.3390/nano12203660

First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe2

Chen, H.-Y., Sangalli, D., Bernardi, M.

Phys. Rev. Research 4, 043203, 2022 DOI: https://doi.org/10.1103/PhysRevResearch.4.043203

DADApy: Distance-based analysis of data-manifolds in Python

Glielmo, Aldo; Macocco, Iuri; Doimo, Diego; Carli, Matteo; Zeni, Claudio; Wild, Romina; d'Errico, Maria; Rodriguez, Alex; Laio, Alessandro

Patterns Open Access Volume 3, Issue 1014 October 2022 Article number 100589 DOI: https://doi.org/10.1016/j.patter.2022.100589

Electrical control of spin-polarized topological currents in monolayer WTe2

Garcia, Jose H.;You, Jinxuan; García-Mota, Mónica; Koval, Peter; Ordejón, Pablo; Cuadrado, Ramón; Verstraete, Matthieu J.; Zanolli, Zeila; Roche, Stephan

Physical Review B Open Access Volume 106, Issue 1615 October 2022 Article number L161410 DOI: https://doi.org/10.1103/PhysRevB.106.L161410

Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method

Baroni, Stefano

Physical Review A Open Access Volume 106, Issue 5 November 2022 Article number 052212 DOI: https://doi.org/10.1103/PhysRevA.106.052212

Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)

Safari, Mandana; Vesselli, Erik; De Gironcoli, Stefano; Baroni, Stefano

Physical Review Materials Open Access Volume 6, Issue 11 November 2022 Article number 115801 DOI: https://doi.org/10.1103/PhysRevMaterials.6.115801

Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects

Polynskaya, Yulia G; Lebedeva, Irina V.; Knizhnik, Andrey A.; Popov, Andrey M.

Journal of Physical Chemistry Letters Open Access Volume 13, Issue 44, Pages 10326 - 1033010 November 2022 DOI: https://doi.org/10.1021/acs.jpclett.2c02706

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Gigli, Lorenzo; Veit, Max; Kotiuga, Michele; Pizzi, Giovanni; Marzari, Nicola; Ceriotti, Michele

npj Comput Mater 8, 209 (2022) DOI: https://doi.org/10.1038/s41524-022-00845-0

OSSCAR, an open platform for collaborative development of computational tools for education in science

Du, Dou; Baird, Taylor J.; Bonella, Sara; Pizzi, Giovanni

Computer Physics Communications Open Access, Volume 282, January 2023, Article number 108546 DOI: https://doi.org/10.1016/j.cpc.2022.108546

Effect of uniaxial strain on the excitonic properties of monolayer C3 N: A symmetry-based analysis

Zanfrognini M.; Spallanzani, Nicola;Bonacci, Miki; Molinari, Elisa; Ruini, Alice; Caldas, Marilia J.; Ferretti, Andrea; Varsano, Daniele

Phys. Rev. B 107, 045430, 30 January 2023 DOI: https://doi.org/10.1103/PhysRevB.107.045430

HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory

Timrova, I., Marzaria, N., and Cococcioni, M.

Computer Physics Communications, 279, 108455 DOI: https://doi.org/10.1016/j.cpc.2022.108455
  • Quantum ESPRESSO

turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

T. Gornia, O. Baseggio, P. Delugas, S. Baroni, and I. Timrov

Computer Physics Communication 280, 108500 DOI: https://doi.org/10.1016/j.cpc.2022.108500

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Y. G.Polynskaya, I. V. Lebedeva, A. A.Knizhnik, and A. M.Popov

Computational and Theoretical Chemistry,1214, 113755 DOI: https://doi.org/10.1016/j.comptc.2022.113755

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni

Solid-State Electronics 194, 108378 (2022) DOI: https://doi.org/10.1016/j.sse.2022.108378
  • Quantum ESPRESSO

Viscosity in water from first-principles and deep-neural-network simulations

Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni, and Davide Tisi

npj Computational Materials 8, 139 (2022) DOI: https://doi.org/10.1038/s41524-022-00830-7
  • Quantum ESPRESSO

Dynamic control of octahedral rotation in perovskites by defect engineering

J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda

Phys. Rev. B 105, 224112 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.224112

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso

Phys. Rev. Materials 6, 064004 (2022) DOI: https://doi.org/10.1103/PhysRevMaterials.6.064004

Ranking the information content of distance measures

Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, and Alessandro Laio

PNAS Nexus, pgac039 (2022) DOI: https://doi.org/10.1093/pnasnexus/pgac039

Anomalous screening in narrow-gap carbon nanotubes

G. Sesti, D. Varsano, E. Molinari, and M. Rontani

Phys. Rev. B 105, 195404 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.195404

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha

Phys. Rev. B 105, 165109 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.165109

Microscopic picture of paraelectric perovskites from structural prototypes

Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, and Giovanni Pizzi

Phys. Rev. Research 4, L012042 (2022) DOI: https://doi.org/10.1103/PhysRevResearch.4.L012042
  • Quantum ESPRESSO
  • AiiDA

Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments

D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera

Phys. Rev. Materials 6, 034204 DOI: https://doi.org/10.1103/PhysRevMaterials.6.034204

Excitonic effects in graphene-like C3N

M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano

Phys. Rev. Materials 6, 034009 DOI: https://doi.org/10.1103/PhysRevMaterials.6.034009

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann

Front. Mater. 9:851458 (2022) DOI: https://doi.org/10.3389/fmats.2022.851458
  • Quantum ESPRESSO
  • AiiDA

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani

Nano Lett. 2022, 22, 7, 2971–2977 DOI: https://doi.org/10.1021/acs.nanolett.2c00162
  • Yambo
  • AiiDA

Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4

Bogdan Guster, Miguel Pruneda, Pablo Ordejón, and Enric Canadell

Phys. Rev. B 105, 064107 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.064107

Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers

Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik

Phys. Rev. Materials 6, 026001 DOI: https://doi.org/10.1103/PhysRevMaterials.6.026001

Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand

Phys. Rev. B 105, 014424 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.014424

Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores

S. Achilli, C. Besson, X. He, P. Ordejón, C. Meyer, and Z. Zanolli

Phys. Chem. Chem. Phys., 2022,24, 3780-3787 DOI: https://doi.org/10.1039/D1CP03904K

Merging of superfluid helium nanodroplets with vortices

J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi

Phys. Rev. B 105, 024511 (2022) DOI: https://doi.org/10.1103/PhysRevB.105.024511

Heat transport in liquid water from first-principles and deep-neural-network simulations

D. Tisi, L. Zhang, R. Bertossa, H. Wang, R. Car, and S. Baroni

Phys. Rev. B 104, 224202 DOI: https://doi.org/10.1103/physrevb.104.224202

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

Paolo Pegolo, Stefano Baroni, and Federico Grasselli

npj Comput Mater 8, 24 (2022) DOI: https://doi.org/10.1038/s41524-021-00693-4
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Validity of the on-site spin-orbit coupling approximation

R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá

Phys. Rev. B 104, 195104 DOI: https://doi.org/10.1103/PhysRevB.104.195104

Thermal and Tidal Evolution of Uranus with a Growing Frozen Core

L. Stixrude, S. Baroni, and F. Grasselli

Planet. Sci. J. 2 222 DOI: https://doi.org/10.3847/PSJ/ac2a47
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Data-driven simulation and characterisation of gold nanoparticle melting

C. Zeni, K. Rossi, T. Pavloudis, J. Kioseoglou, S. de Gironcoli, R. E. Palmer, and F. Baletto

Nat Commun 12, 6056 (2021) DOI: https://doi.org/10.1038/s41467-021-26199-7

Interference effects in one-dimensional moiré crystals

N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli

Carbon 186, 416-422 DOI: https://doi.org/10.1016/j.carbon.2021.10.028
  • Siesta

Frequency dependence in GW made simple using a multi-pole approximation

D.A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti

Phys. Rev. B 104, 115157 DOI: https://doi.org/10.1103/PhysRevB.104.115157

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Tommaso Chiarotti, Nicola Marzari, and Andrea Ferretti

Phys. Rev. Research 4, 013242 (2022) DOI: https://doi.org/10.1103/PhysRevResearch.4.013242

Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid 4 He nanodroplets

M. Pi, J. M. Escartín, F. Ancilotto, and M. Barranco

Phys. Rev. B 104, 094509 DOI: https://doi.org/10.1103/PhysRevB.104.094509

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H. Redlin, M. Heber, D. Vasilyev, J. Demsar, G. Schönhense, M.o Gatti, A. Marini, W.Wurth,  and F.Sirotti

Nature Communications 12, 5088 DOI: https://www.nature.com/articles/s41467-021-25347-3
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  • Yambo

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

D. Sangalli

Phys. Rev. Materials 5, 083803 DOI: https://doi.org/10.1103/PhysRevMaterials.5.083803

Invariance principles in the theory and computation of transport coefficients

F. Grasselli and S. Baroni

Eur. Phys. J. B 94, 160 DOI: https://doi.org/10.1140/epjb/s10051-021-00152-5
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Compact atomic descriptors enable accurate predictions via linear models

C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli

J. Chem. Phys. 154, 224112 DOI: https://doi.org/10.1063/5.0052961

Electronic-structure methods for materials design

Marzari, N., Ferretti, A. & Wolverton, C.

Nature Materials (2021) DOI: https://doi.org/10.1038/s41563-021-01013-3

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
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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
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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
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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
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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
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Heterobilayers of 2D materials as a platform for excitonic superfluidity

S. Gupta, A. Kutana, and B. I. Yakobson

Nat Commun 11, 2989 (2020) DOI: 10.1038/s41467-020-16737-0
  • 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
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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
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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
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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
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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
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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
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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

H. Anwer and J. W. Park

J. Mater. Chem. A 26 (2020) DOI: 10.1039/D0TA03392H
  • 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

R. C. Remsing and M. L. Klein

Phys. Rev. Lett. 124, 066001 DOI: 10.1103/PhysRevLett.124.066001
  • CP2K

How Can Protons Migrate in Extremely Compressed Liquid Water?

S. Imoto and D. Marx

Phys. Rev. Lett. 125, 086001 DOI: 10.1103/PhysRevLett.125.086001
  • 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
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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
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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

Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces

E. Poli, K. H. Jong, and A. Hassanali

Nat Commun 11, 901 (2020) DOI: /s41467-020-14659-5
  • 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
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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
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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
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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
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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
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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
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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
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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
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Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks

P. Tholen, C. A. Peeples, R. Schaper, C. Bayraktar, T. S. Erkal, M. M. Ayhan, B. Cosut, J. Beckmann, A. O. Yazaydin, M. Wark, G. Hanna, Y. Zorlu, and G. Yucesan

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Evidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments

M. Kumar and J. S. Francisco

J. Am. Chem. Soc. 142, 13, 6001–6006 (2020) DOI: 10.1021/jacs.9b05493
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Why do RuO(2)electrodes catalyze electrochemical CO(2)reduction to methanol rather than methane or perhaps neither of those?

E. Tayyebi, J. Hussain, and E. Skulason

Chemical Science 35 (2020) DOI: 10.1039/D0SC01882A
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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
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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
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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
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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
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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
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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
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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
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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

Machine learning accurate exchange and correlation functionals of the electronic density

S. Dick and M. Fernandez-Serra

Nat Commun 11, 3509 (2020) DOI: 10.1038/s41467-020-17265-7
  • Siesta

Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy

V. Shukla, A. Grigoriev, and R. Ahuja

Nanoscale Advances 4 (2020) DOI: 10.1039/C9NA00320G
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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
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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
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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
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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
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Proton removal-induced positive and negative magnetoresistance in cobalt heme analogs

J. Zeng and K. Q. Chen

J. Mater. Chem. C 11 (2020) DOI: 10.1039/C9TC06897J
  • Siesta

Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation

J. J. Mao and Y. Chen

J. Mater. Chem. C 12 (2020) DOI: 10.1039/C9TC06928C
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Spin-dependent Seebeck effect, and spin-filtering and diode effects in magnetic boron-nitrogen nanotube heterojunctions

D. D. Wu, G. F. Du, and H. H. Fu

J. Mater. Chem. C 13 (2020) DOI: 10.1039/C9TC06652G
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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
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Electrical properties and spintronic application of carbon phosphide nanoribbons with edge functionalization

L. M. Cao, X. B. Li, Y. Li, and G. H. Zhou

J. Mater. Chem. C 27 (2020) DOI: 10.1039/D0TC01764G
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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
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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
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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
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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
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Catalytic formation of narrow Nb nanowires inside carbon nanotubes

D. Liu and D. Tomanek

Carbon 159, 95-200 (2020) DOI: 0.1016/j.carbon.2019.12.009
  • 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
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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
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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
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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
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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
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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

Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W2N3

D. Campi, S. Kumari, and N. Marzari

Nano Lett. 2021 DOI: https://doi.org/10.1021/acs.nanolett.0c05125

Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel

Front. Phys. (2021) DOI: https://dx.doi.org/10.3389/fphy.2020.618142

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 https://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

Proximity effect in a superconductor–topological insulator heterostructure based on first principles

K.Park , G. Csire, and B. Ujfalussy

PHYSICAL REVIEW B 102, 134504 (2020) DOI: https://doi.org/10.1103/PhysRevB.102.134504

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
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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
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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

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A. González Barrio, H. Ding, R. Wiesendanger, E. G. Michel, S. Blügel, A.s K. Schmid, and K. Liu

Science Advances 6, 33 (2020) DOI: 10.1126/sciadv.aba4924

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
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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
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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

The CECAM Electronic Structure Library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V. Wen-zhe Yu

J. Chem. Phys. 153, 024117 (2020) DOI: https://doi.org/10.1063/5.0012901

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

Halide Pb-free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi

Energies 13, 3516 (2020) DOI: https://doi.org/10.3390/en13143516

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

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

S. Ossicini,  I.Marri, M. Amato, M. Palummo, E. Canadell, and R. Rurali

Faraday Discuss. 222, 217 (2020) DOI: https://doi.org/10.1039/C9FD00085B

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
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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
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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
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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

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
  • 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

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