Theory-Guided Discovery of Novel Materials

Jena, Puru; Sun, Qiang

doi:10.1021/acs.jpclett.1c01895

Theory-Guided Discovery of Novel Materials

Journal Article · 09 July 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c01895· OSTI ID:1850118

^[1]; ^[2]

Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284-2000, United States
School of Materials Science and Engineering, Peking University, Beijing 100871, China; Center for Applied Physics and Technology, Peking University, Beijing 100871, China

Not provided.

Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-96ER45579

OSTI ID:: 1850118

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 28; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (117)

Quantum Chemistry Calculations for Metabolomics: Focus Review Borges, Ricardo M.; Colby, Sean M.; Das, Susanta Chemical Reviews, Vol. 121, Issue 10 https://doi.org/10.1021/acs.chemrev.0c00901	journal	May 2021
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
A local exchange-correlation potential for the spin polarized case. i Barth, U. von; Hedin, L. Journal of Physics C: Solid State Physics, Vol. 5, Issue 13 https://doi.org/10.1088/0022-3719/5/13/012	journal	July 1972
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevB.7.1912	journal	March 1973
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Understanding and Reducing Errors in Density Functional Calculations Kim, Min-Cheol; Sim, Eunji; Burke, Kieron Physical Review Letters, Vol. 111, Issue 7 https://doi.org/10.1103/PhysRevLett.111.073003	journal	August 2013
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Meta-GGA performance in solids at almost GGA cost Mejía-Rodríguez, Daniel; Trickey, S. B. Physical Review B, Vol. 102, Issue 12 https://doi.org/10.1103/PhysRevB.102.121109	journal	September 2020
Performance of the modified Becke-Johnson potential for semiconductors Camargo-Martínez, J. A.; Baquero, R. Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195106	journal	November 2012
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning Borlido, Pedro; Schmidt, Jonathan; Huran, Ahmad W. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00360-0	journal	July 2020
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies Verma, Pragya; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 8, Issue 2 https://doi.org/10.1021/acs.jpclett.6b02757	journal	January 2017
Density Functional Theory for Battery Materials He, Qiu; Yu, Bin; Li, Zhaohuai ENERGY & ENVIRONMENTAL MATERIALS, Vol. 2, Issue 4 https://doi.org/10.1002/eem2.12056	journal	September 2019
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Chevrier, V. L.; Ong, S. P.; Armiento, R. Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075122	journal	August 2010
Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional Chakraborty, Arup; Dixit, Mudit; Aurbach, Doron npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0117-4	journal	November 2018
The Electrolyte Genome project: A big data approach in battery materials discovery Qu, Xiaohui; Jain, Anubhav; Rajput, Nav Nidhi Computational Materials Science, Vol. 103 https://doi.org/10.1016/j.commatsci.2015.02.050	journal	June 2015
First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential Taheri, Armin; Da Silva, Carlos; Amon, Cristina H. Journal of Applied Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.5027619	journal	June 2018
Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon Jain, Ankit; McGaughey, Alan J. H. Computational Materials Science, Vol. 110 https://doi.org/10.1016/j.commatsci.2015.08.014	journal	December 2015
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors Skelton, Jonathan M.; Tiana, Davide; Parker, Stephen C. The Journal of Chemical Physics, Vol. 143, Issue 6 https://doi.org/10.1063/1.4928058	journal	August 2015
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional Studt, Felix; Abild-Pedersen, Frank; Varley, Joel B. Catalysis Letters, Vol. 143, Issue 1 https://doi.org/10.1007/s10562-012-0947-5	journal	December 2012
Identification of cathode materials for lithium batteries guided by first-principles calculations Ceder, G.; Chiang, Y. -M.; Sadoway, D. R. Nature, Vol. 392, Issue 6677 https://doi.org/10.1038/33647	journal	April 1998
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides Aydinol, M. K.; Kohan, A. F.; Ceder, G. Physical Review B, Vol. 56, Issue 3 https://doi.org/10.1103/PhysRevB.56.1354	journal	July 1997
Graphdiyne as an ideal monolayer coating material for lithium-ion battery cathodes with ultralow areal density and ultrafast Li penetration Gong, Sheng; Wang, Shuo; Liu, Junyi Journal of Materials Chemistry A, Vol. 6, Issue 26 https://doi.org/10.1039/C8TA02277A	journal	January 2018
In Situ Coating Graphdiyne for High‐Energy‐Density and Stable Organic Cathodes Li, Liang; Zuo, Zicheng; Wang, Fan Advanced Materials, Vol. 32, Issue 14 https://doi.org/10.1002/adma.202000140	journal	April 2020
The metallization and superconductivity of dense hydrogen sulfide Li, Yinwei; Hao, Jian; Liu, Hanyu The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4874158	journal	May 2014
Single-bonded cubic form of nitrogen Eremets, Mikhail I.; Gavriliuk, Alexander G.; Trojan, Ivan A. Nature Materials, Vol. 3, Issue 8 https://doi.org/10.1038/nmat1146	journal	July 2004
Computation‐Guided Design of LiTaSiO ₅ , a New Lithium Ionic Conductor with Sphene Structure Xiong, Shan; He, Xingfeng; Han, Aijie Advanced Energy Materials, Vol. 9, Issue 22 https://doi.org/10.1002/aenm.201803821	journal	April 2019
Designing Magnetic Organic Lattices from High-Spin Polycyclic Units Trinquier, Georges; Suaud, Nicolas; Guihéry, Nathalie ChemPhysChem, Vol. 12, Issue 16 https://doi.org/10.1002/cphc.201100311	journal	October 2011
Magnetism of two-dimensional triangular nanoflake-based kagome lattices Li, Xiaowei; Zhou, Jian; Wang, Qian New Journal of Physics, Vol. 14, Issue 3 https://doi.org/10.1088/1367-2630/14/3/033043	journal	March 2012
Collective All‐Carbon Magnetism in Triangulene Dimers** Mishra, Shantanu; Beyer, Doreen; Eimre, Kristjan Angewandte Chemie International Edition, Vol. 59, Issue 29 https://doi.org/10.1002/anie.202002687	journal	May 2020
Ultrahard nanotwinned cubic boron nitride Tian, Yongjun; Xu, Bo; Yu, Dongli Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11728	journal	January 2013
Nanotwinned diamond with unprecedented hardness and stability Huang, Quan; Yu, Dongli; Xu, Bo Nature, Vol. 510, Issue 7504 https://doi.org/10.1038/nature13381	journal	June 2014
Dirac semimetal and topological phase transitions in A 3 Bi ( A = Na , K, Rb) Wang, Zhijun; Sun, Yan; Chen, Xing-Qiu Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195320	journal	May 2012
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi Liu, Z. K.; Zhou, B.; Zhang, Y. Science, Vol. 343, Issue 6173 https://doi.org/10.1126/science.1245085	journal	January 2014
Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2 Wang, Zhijun; Weng, Hongming; Wu, Quansheng Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125427	journal	September 2013
Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2 Neupane, Madhab; Xu, Su-Yang; Sankar, Raman Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4786	journal	May 2014
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
Observation of a large-gap topological-insulator class with a single Dirac cone on the surface Xia, Y.; Qian, D.; Hsieh, D. Nature Physics, Vol. 5, Issue 6, p. 398-402 https://doi.org/10.1038/nphys1274	journal	May 2009
Hourglass fermions Wang, Zhijun; Alexandradinata, A.; Cava, R. J. Nature, Vol. 532, Issue 7598 https://doi.org/10.1038/nature17410	journal	April 2016
Experimental evidence of hourglass fermion in the candidate nonsymmorphic topological insulator KHgSb Ma, Junzhang; Yi, Changjiang; Lv, Baiqing Science Advances, Vol. 3, Issue 5 https://doi.org/10.1126/sciadv.1602415	journal	May 2017
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides Weng, Hongming; Fang, Chen; Fang, Zhong Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011029	journal	March 2015
Experimental Discovery of Weyl Semimetal TaAs Lv, B. Q.; Weng, H. M.; Fu, B. B. Physical Review X, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevX.5.031013	journal	July 2015
Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues Wu, Menghao; Zeng, Xiao Cheng Nano Letters, Vol. 16, Issue 5 https://doi.org/10.1021/acs.nanolett.6b00726	journal	April 2016
Gate-Tunable In-Plane Ferroelectricity in Few-Layer SnS Bao, Yang; Song, Peng; Liu, Yanpeng Nano Letters, Vol. 19, Issue 8 https://doi.org/10.1021/acs.nanolett.9b01419	journal	June 2019
Microscopic Manipulation of Ferroelectric Domains in SnSe Monolayers at Room Temperature Chang, Kai; Küster, Felix; Miller, Brandon J. Nano Letters, Vol. 20, Issue 9 https://doi.org/10.1021/acs.nanolett.0c02357	journal	August 2020
Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials Ding, Wenjun; Zhu, Jianbao; Wang, Zhe Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14956	journal	April 2017
Out-of-Plane Piezoelectricity and Ferroelectricity in Layered α-In ₂ Se ₃ Nanoflakes Zhou, Yu; Wu, Di; Zhu, Yihan Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02198	journal	August 2017
Bismuth Oxychalcogenides: A New Class of Ferroelectric/Ferroelastic Materials with Ultra High Mobility Wu, Menghao; Zeng, Xiao Cheng Nano Letters, Vol. 17, Issue 10 https://doi.org/10.1021/acs.nanolett.7b03020	journal	September 2017
Ultrathin Free-Standing Nanosheets of Bi ₂ O ₂ Se: Room Temperature Ferroelectricity in Self-Assembled Charged Layered Heterostructure Ghosh, Tanmoy; Samanta, Manisha; Vasdev, Aastha Nano Letters, Vol. 19, Issue 8 https://doi.org/10.1021/acs.nanolett.9b02312	journal	July 2019
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials Jena, Puru; Sun, Qiang Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00524	journal	May 2018
Assembling crystals from clusters Khanna, S. N.; Jena, P. Physical Review Letters, Vol. 69, Issue 11 https://doi.org/10.1103/PhysRevLett.69.1664	journal	September 1992
Atomic clusters: Building blocks for a class of solids Khanna, S. N.; Jena, P. Physical Review B, Vol. 51, Issue 19 https://doi.org/10.1103/PhysRevB.51.13705	journal	May 1995
Beyond the Periodic Table of Elements: The Role of Superatoms Jena, Puru The Journal of Physical Chemistry Letters, Vol. 4, Issue 9 https://doi.org/10.1021/jz400156t	journal	April 2013
DVM Xα calculations on the electronic structure of “superalkali” cations Gutsev, G. L.; Boldyrev, A. I. Chemical Physics Letters, Vol. 92, Issue 3 https://doi.org/10.1016/0009-2614(82)80272-8	journal	October 1982
DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 “superhalogens” Gutsev, G. L.; Boldyrev, A. I. Chemical Physics, Vol. 56, Issue 3 https://doi.org/10.1016/0301-0104(81)80150-4	journal	April 1981
First experimental photoelectron spectra of superhalogens and their theoretical interpretations Wang, Xue-Bin; Ding, Chuan-Fan; Wang, Lai-Sheng The Journal of Chemical Physics, Vol. 110, Issue 10 https://doi.org/10.1063/1.478386	journal	March 1999
Hyperhalogens: Discovery of a New Class of Highly Electronegative Species Willis, Mary; Götz, Matthias; Kandalam, Anil K. Angewandte Chemie International Edition, Vol. 49, Issue 47, p. 8966-8970 https://doi.org/10.1002/anie.201002212	journal	October 2010
Superalkalis and Superhalogens As Building Blocks of Supersalts Giri, Santanab; Behera, Swayamprabha; Jena, Puru The Journal of Physical Chemistry A, Vol. 118, Issue 3 https://doi.org/10.1021/jp4115095	journal	January 2014
The Formulas of Antimonic Acid and the Antimonates Pauling, Linus Journal of the American Chemical Society, Vol. 55, Issue 5 https://doi.org/10.1021/ja01332a016	journal	May 1933
Stability of B ₁₂ (CN) ₁₂ ²⁻ : Implications for Lithium and Magnesium Ion Batteries Zhao, Hongmin; Zhou, Jian; Jena, Puru Angewandte Chemie International Edition, Vol. 55, Issue 11 https://doi.org/10.1002/anie.201600275	journal	February 2016
Rational design of an argon-binding superelectrophilic anion Mayer, Martin; van Lessen, Valentin; Rohdenburg, Markus Proceedings of the National Academy of Sciences, Vol. 116, Issue 17 https://doi.org/10.1073/pnas.1820812116	journal	April 2019
Superhalogens as Building Blocks of Halogen-Free Electrolytes in Lithium-Ion Batteries Giri, Santanab; Behera, Swayamprabha; Jena, Puru Angewandte Chemie International Edition, Vol. 53, Issue 50 https://doi.org/10.1002/anie.201408648	journal	October 2014
Borane Derivatives: A New Class of Super- and Hyperhalogens Pathak, Biswarup; Samanta , Devleena; Ahuja, Rajeev ChemPhysChem, Vol. 12, Issue 13 https://doi.org/10.1002/cphc.201100320	journal	July 2011
Unparalleled lithium and sodium superionic conduction in solid electrolytes with large monovalent cage-like anions Tang, Wan Si; Unemoto, Atsushi; Zhou, Wei Energy & Environmental Science, Vol. 8, Issue 12 https://doi.org/10.1039/C5EE02941D	journal	January 2015
Superionic Conductivity in Lithium-Rich Anti-Perovskites Zhao, Yusheng; Daemen, Luke L. Journal of the American Chemical Society, Vol. 134, Issue 36 https://doi.org/10.1021/ja305709z	journal	August 2012
Novel Li ₃ ClO based glasses with superionic properties for lithium batteries Braga, M. H.; Ferreira, J. A.; Stockhausen, V. J. Mater. Chem. A, Vol. 2, Issue 15 https://doi.org/10.1039/C3TA15087A	journal	January 2014
Superhalogen-based lithium superionic conductors Fang, Hong; Wang, Shuo; Liu, Junyi Journal of Materials Chemistry A, Vol. 5, Issue 26 https://doi.org/10.1039/C7TA01648D	journal	January 2017
Li-rich antiperovskite superionic conductors based on cluster ions Fang, Hong; Jena, Puru Proceedings of the National Academy of Sciences, Vol. 114, Issue 42 https://doi.org/10.1073/pnas.1704086114	journal	October 2017
Rotational Cluster Anion Enabling Superionic Conductivity in Sodium-Rich Antiperovskite Na ₃ OBH ₄ Sun, Yulong; Wang, Yuechao; Liang, Xinmiao Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.9b01746	journal	March 2019
Materials for Hydrogen Storage: Past, Present, and Future Jena, Puru The Journal of Physical Chemistry Letters, Vol. 2, Issue 3 https://doi.org/10.1021/jz1015372	journal	January 2011
Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH ₄ ) ₃ via the Formation of the Hypersalt K[Al(BH ₄ ) ₄ ] Knight, Douglas A.; Zidan, Ragaiy; Lascola, Robert The Journal of Physical Chemistry C, Vol. 117, Issue 39 https://doi.org/10.1021/jp407230a	journal	September 2013
Structures and Phase Transition of a MoS ₂ Monolayer Kan, M.; Wang, J. Y.; Li, X. W. The Journal of Physical Chemistry C, Vol. 118, Issue 3 https://doi.org/10.1021/jp4076355	journal	January 2014
Phase engineering of transition metal dichalcogenides Voiry, Damien; Mohite, Aditya; Chhowalla, Manish Chemical Society Reviews, Vol. 44, Issue 9 https://doi.org/10.1039/C5CS00151J	journal	January 2015
Plasmonic Hot Electron Induced Structural Phase Transition in a MoS ₂ Monolayer Kang, Yimin; Najmaei, Sina; Liu, Zheng Advanced Materials, Vol. 26, Issue 37 https://doi.org/10.1002/adma.201401802	journal	August 2014
Probing the Dynamics of the Metallic-to-Semiconducting Structural Phase Transformation in MoS ₂ Crystals Guo, Yinsheng; Sun, Dezheng; Ouyang, Bin Nano Letters, Vol. 15, Issue 8 https://doi.org/10.1021/acs.nanolett.5b01196	journal	July 2015
Superconductivity in Potassium-Doped Metallic Polymorphs of MoS ₂ Zhang, Renyan; Tsai, I-Ling; Chapman, James Nano Letters, Vol. 16, Issue 1 https://doi.org/10.1021/acs.nanolett.5b04361	journal	December 2015
Tunable inverted gap in monolayer quasi-metallic MoS2 induced by strong charge-lattice coupling Yin, Xinmao; Wang, Qixing; Cao, Liang Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00640-2	journal	September 2017
Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers Liu, Junyi; Sun, Qiang; Kawazoe, Yoshiyuki Physical Chemistry Chemical Physics, Vol. 18, Issue 13 https://doi.org/10.1039/C5CP04835D	journal	January 2016
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22391	journal	June 2017
Very large tunneling magnetoresistance in layered magnetic semiconductor CrI3 Wang, Zhe; Gutiérrez-Lezama, Ignacio; Ubrig, Nicolas Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04953-8	journal	June 2018
Magnon-assisted tunnelling in van der Waals heterostructures based on CrBr3 Ghazaryan, D.; Greenaway, M. T.; Wang, Z. Nature Electronics, Vol. 1, Issue 6 https://doi.org/10.1038/s41928-018-0087-z	journal	June 2018
Evolution of interlayer and intralayer magnetism in three atomically thin chromium trihalides Kim, Hyun Ho; Yang, Bowen; Li, Siwen Proceedings of the National Academy of Sciences, Vol. 116, Issue 23 https://doi.org/10.1073/pnas.1902100116	journal	May 2019
Ferromagnetism in Semihydrogenated Graphene Sheet Zhou, J.; Wang, Q.; Sun, Q. Nano Letters, Vol. 9, Issue 11 https://doi.org/10.1021/nl9020733	journal	November 2009
Painting magnetism on a canvas of graphene Hollen, S. M.; Gupta, J. A. Science, Vol. 352, Issue 6284 https://doi.org/10.1126/science.aaf4521	journal	April 2016
Searching for Magnetism in Hydrogenated Graphene: Using Highly Hydrogenated Graphene Prepared via Birch Reduction of Graphite Oxides Eng, Alex Yong Sheng; Poh, Hwee Ling; Šaněk, Filip ACS Nano, Vol. 7, Issue 7 https://doi.org/10.1021/nn4016289	journal	June 2013
Room temperature ferromagnetism in partially hydrogenated epitaxial graphene Xie, Lanfei; Wang, Xiao; Lu, Jiong Applied Physics Letters, Vol. 98, Issue 19 https://doi.org/10.1063/1.3589970	journal	May 2011
Atomic-scale control of graphene magnetism by using hydrogen atoms Gonzalez-Herrero, H.; Gomez-Rodriguez, J. M.; Mallet, P. Science, Vol. 352, Issue 6284 https://doi.org/10.1126/science.aad8038	journal	April 2016
Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine Zhou, Jian; Wang, Qian; Sun, Qiang Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085442	journal	February 2010
Fluorinated h-BN as a magnetic semiconductor Radhakrishnan, Sruthi; Das, Deya; Samanta, Atanu Science Advances, Vol. 3, Issue 7 https://doi.org/10.1126/sciadv.1700842	journal	July 2017
Tuning electronic and magnetic properties of graphene by surface modification Zhou, Jian; Wu, Miao Miao; Zhou, Xiao Applied Physics Letters, Vol. 95, Issue 10 https://doi.org/10.1063/1.3225154	journal	September 2009
Fluorographene: A Two-Dimensional Counterpart of Teflon Nair, Rahul R.; Ren, Wencai; Jalil, Rashid Small, Vol. 6, Issue 24 https://doi.org/10.1002/smll.201001555	journal	November 2010
Machine learning accurate exchange and correlation functionals of the electronic density Dick, Sebastian; Fernandez-Serra, Marivi Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17265-7	journal	July 2020
Machine learning exchange-correlation potential in time-dependent density-functional theory Suzuki, Yasumitsu; Nagai, Ryo; Haruyama, Jun Physical Review A, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevA.101.050501	journal	May 2020
Neural network interpolation of exchange-correlation functional Ryabov, Alexander; Akhatov, Iskander; Zhilyaev, Petr Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-64619-8	journal	May 2020
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative Meyer, Ralf; Weichselbaum, Manuel; Hauser, Andreas W. Journal of Chemical Theory and Computation, Vol. 16, Issue 9 https://doi.org/10.1021/acs.jctc.0c00580	journal	August 2020
Bypassing the Kohn-Sham equations with machine learning Brockherde, Felix; Vogt, Leslie; Li, Li Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00839-3	journal	October 2017
Machine Learning Force Fields Unke, Oliver T.; Chmiela, Stefan; Sauceda, Huziel E. Chemical Reviews https://doi.org/10.1021/acs.chemrev.0c01111	journal	March 2021

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