Quantum Chemistry in the Age of Machine Learning (Unknown)
- New search for: Dral, Pavlo O.
- Further information on Dral, Pavlo O.:
- https://orcid.org/0000-0002-2975-9876
- New search for: Dral, Pavlo O.
- Further information on Dral, Pavlo O.:
- https://orcid.org/0000-0002-2975-9876
In:
The Journal of Physical Chemistry Letters
;
11
, 6
;
2336-2347
;
2020
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Quantum Chemistry in the Age of Machine Learning
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Additional title:J. Phys. Chem. Lett.
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Contributors:Dral, Pavlo O. ( author )
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Published in:The Journal of Physical Chemistry Letters ; 11, 6 ; 2336-2347
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Publisher:
- New search for: American Chemical Society
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Publication date:2020-03-19
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 11, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1981
-
Femtosecond Soft-X-ray Absorption Spectroscopy of Liquids with a Water-Window High-Harmonic SourceSmith, Adam D. / Balčiu̅nas, Tadas / Chang, Yi-Ping / Schmidt, Cédric / Zinchenko, Kristina / Nunes, Fernanda B. / Rossi, Emanuele / Svoboda, Vít / Yin, Zhong / Wolf, Jean-Pierre et al. | 2020
- 1989
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Unveiling the Interstitial Pressure between Growing Ice Crystals during Ice-Templating Using a Lipid Lamellar ProbeBaccile, Niki / Zinn, Thomas / Laurent, Guillaume P. / Messaoud, Ghazi Ben / Cristiglio, Viviana / Fernandes, Francisco M. et al. | 2020
- 1998
-
Light and Heat Triggering Modulation of the Electronic Performance of a Graphdiyne-Based Thin Film TransistorLi, Yuan / Zhang, Mingjia / Hu, Xiuli / Fan, Xinhui / Yu, Lingmin / Huang, Changshui et al. | 2020
- 2006
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Identifying and Rationalizing the Differing Surface Reactions of Low-Energy Electrons and Ions with an Organometallic PrecursorThorman, Rachel M. / Matsuda, Scott J. / McElwee-White, Lisa / Fairbrother, D. Howard et al. | 2020
- 2014
-
Membrane Structure Drives Synchronization Patterns in Arrays of Diffusively Coupled Self-Oscillating DropletsBudroni, Marcello A. / Torbensen, Kristian / Ristori, Sandra / Abou-Hassan, Ali / Rossi, Federico et al. | 2020
- 2021
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Host–Guest Complexation of Monoanionic and Dianionic Guests with a Polycationic Pillararene Host: Same Two-Step Mechanism but Striking Difference in Rate upon InclusionZhang, Dejun / Cheng, Jian / Wei, Longmeng / Song, Wei / Wang, Lingyun / Tang, Hao / Cao, Derong et al. | 2020
- 2027
-
Ultraviolet Photostability Improvement for Autofluorescence Correlation Spectroscopy on Label-Free ProteinsBarulin, Aleksandr / Wenger, Jérôme et al. | 2020
- 2036
-
Thermodynamic Control in the Synthesis of Quantum-Confined Blue-Emitting CsPbBr3 Perovskite NanostripsLeng, Junfu / Wang, Tian / Zhao, Xiaofei / Ong, Evon Woan Yuann / Zhu, Baisheng / Ng, Jun De Andrew / Wong, Ying-Chieh / Khoo, Khoong Hong / Tamada, Kaoru / Tan, Zhi-Kuang et al. | 2020
- 2044
-
Correction to “Generalized Theory for the Timescale of Molecular Electronic Decoherence in the Condensed Phase”Gu, Bing / Franco, Ignacio et al. | 2020
- 2046
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Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery ApplicationsSelf, Julian / Hahn, Nathan T. / Fong, Kara D. / McClary, Scott A. / Zavadil, Kevin R. / Persson, Kristin A. et al. | 2020
- 2053
-
Highly Efficient Blue Emission from Self-Trapped Excitons in Stable Sb3+-Doped Cs2NaInCl6 Double PerovskitesZeng, Ruosheng / Zhang, Leilei / Xue, Yang / Ke, Bao / Zhao, Zhuang / Huang, Dan / Wei, Qilin / Zhou, Weichang / Zou, Bingsuo et al. | 2020
- 2062
-
A Pictorial View of Viscosity in Ionic Liquids and the Link to Nanostructural HeterogeneityAmith, Weththasinghage D. / Araque, Juan C. / Margulis, Claudio J. et al. | 2020
- 2067
-
Revealing High-Lying Intersystem Crossing in Brightly Luminescent Cyclic Trinuclear CuI/AgI ComplexesXing, Li-Rui / Lu, Zhou / Li, Mian / Zheng, Ji / Li, Dan et al. | 2020
- 2074
-
Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body SimulationsChen, Jia / Hu, Cong / Stanton, John F. / Hill, Stephen / Cheng, Hai-Ping / Zhang, Xiao-Guang et al. | 2020
- 2079
-
Composition‑, Size‑, and Surface Functionalization-Dependent Optical Properties of Lead Bromide Perovskite NanocrystalsIjaz, Palvasha / Imran, Muhammad / Soares, Márcio M. / Tolentino, Hélio C. N. / Martín-García, Beatriz / Giannini, Cinzia / Moreels, Iwan / Manna, Liberato / Krahne, Roman et al. | 2020
- 2086
-
Spatial Ordering of the Structure of Polymer-Capped Gold Nanorods under an External DC Electric FieldFukagawa, Toshiaki / Tanaka, Hiroaki / Morikawa, Kouki / Tanaka, Shunsuke / Hatakeyama, Yoshikiyo / Hino, Kazuyuki et al. | 2020
- 2092
-
Stable High-Temperature Cycling of Na Metal Batteries on Na3V2(PO4)3 and Na2FeP2O7 Cathodes in NaFSI-Rich Organic Ionic Plastic Crystal ElectrolytesMakhlooghiazad, Faezeh / Sharma, Manish / Zhang, Zhizhen / Howlett, Patrick C. / Forsyth, Maria / Nazar, Linda F. et al. | 2020
- 2101
-
Oxidation Enhances Aerosol Nucleation: Measurement of Kinetic Pickup Probability of Organic Molecules on Hydrated Acid ClustersLengyel, Jozef / Pysanenko, Andriy / Fárníková, Karolína / Pluhařová, Eva / Fárník, Michal et al. | 2020
- 2106
-
How Bulk Sensitive is Hard X‑ray Photoelectron Spectroscopy: Accounting for the Cathode–Electrolyte Interface when Addressing Oxygen RedoxLebens-Higgins, Zachary W. / Chung, Hyeseung / Zuba, Mateusz J. / Rana, Jatinkumar / Li, Yixuan / Faenza, Nicholas V. / Pereira, Nathalie / McCloskey, Bryan D. / Rodolakis, Fanny / Yang, Wanli et al. | 2020
- 2113
-
Lattice Dynamics and Electron–Phonon Coupling in Lead-Free Cs2AgIn1–x Bi x Cl6 Double Perovskite NanocrystalsManna, Debjit / Kangsabanik, Jiban / Das, Tapan Kumar / Das, Debashish / Alam, Aftab / Yella, Aswani et al. | 2020
- 2121
-
Formation of Linear Water Chains on Ni(110)Gerrard, Nikki / Mistry, Kallum / Darling, George R. / Hodgson, Andrew et al. | 2020
- 2127
-
First-Principles Theory of Phase Transitions in IrTe2Saleh, Gabriele / Artyukhin, Sergey et al. | 2020
- 2133
-
Revealing Hot and Long-Lived Metastable Spin States in the Photoinduced Switching of Solvated Metallogrid Complexes with Femtosecond Optical and X‑ray SpectroscopiesNaumova, Maria A. / Kalinko, Aleksandr / Wong, Joanne W. L. / Abdellah, Mohamed / Geng, Huifang / Domenichini, Edoardo / Meng, Jie / Gutierrez, Sol Alvarez / Mante, Pierre-Adrien / Lin, Weihua et al. | 2020
- 2142
-
Near-Unity Red Mn2+ Photoluminescence Quantum Yield of Doped CsPbCl3 Nanocrystals with Cd IncorporationJi, Sihang / Yuan, Xi / Cao, Sheng / Ji, Wenyu / Zhang, Hanzhuang / Wang, Yunjun / Li, Haibo / Zhao, Jialong / Zou, Bingsuo et al. | 2020
- 2150
-
Aspect Ratio-Dependent Charge Carrier Dynamics in Matchstick-like Ag2S‑ZnS Nanorods for Solar Hydrogen GenerationPu, Ying-Chih / Wang, Liu-Chun / Wu, Shu-Ning / Chang, Jui-Cheng / Yeh, Chen-Sheng et al. | 2020
- 2158
-
Stacking-Independent Ferromagnetism in Bilayer VI3 with Half-Metallic CharacteristicLong, Chen / Wang, Tao / Jin, Hao / Wang, Hao / Dai, Ying et al. | 2020
- 2165
-
Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics SimulationsThe Validity of Relaxation ModelsHonegger, Philipp / Overbeck, Viviane / Strate, Anne / Appelhagen, Andreas / Sappl, Marion / Heid, Esther / Schröder, Christian / Ludwig, Ralf / Steinhauser, Othmar et al. | 2020
- 2171
-
Formation and Stabilization of Ground and Excited-State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid WaterPezzella, Marco / Koner, Debasish / Meuwly, Markus et al. | 2020
- 2177
-
Photoactive Yellow Protein Chromophore Photoisomerizes around a Single Bond if the Double Bond Is LockedMustalahti, Satu / Morozov, Dmitry / Luk, Hoi Ling / Pallerla, Rajanish R. / Myllyperkiö, Pasi / Pettersson, Mika / Pihko, Petri M. / Groenhof, Gerrit et al. | 2020
- 2182
-
Heat Generation in Single Magnetic Nanoparticles under Near-Infrared IrradiationRodríguez-Rodríguez, Héctor / Salas, Gorka / Arias-Gonzalez, J. Ricardo et al. | 2020
- 2188
-
Enhanced Nonlinear Optical Coefficients of MAPbI3 Thin Films by Bismuth DopingRedondo-Obispo, C. / Suárez, I. / Quesada, S.J. / Ripolles, T. S. / Martínez-Pastor, J. P. / Álvarez, A. L. / de Andrés, A. / Coya, Carmen et al. | 2020
- 2195
-
Computational Insights into Li x O y Formation, Nucleation, and Adsorption on Carbon Nanotube Electrodes in Nonaqueous Li–O2 BatteriesYi, Xiaoping / Liu, Xunliang / Zhang, Peng / Dou, Ruifeng / Wen, Zhi / Zhou, Wenning et al. | 2020
- 2203
-
Efficient Charge Generation via Hole Transfer in Dilute Organic Donor–Fullerene BlendsSong, Yin / Schubert, Alexander / Liu, Xiao / Bhandari, Srijana / Forrest, Stephen R. / Dunietz, Barry D. / Geva, Eitan / Ogilvie, Jennifer P. et al. | 2020
- 2211
-
Nonthermalized Precursor-Mediated Dissociative Chemisorption at High Catalysis TemperaturesMoiraghi, Raquel / Lozano, Ariel / Peterson, Eric / Utz, Arthur / Dong, Wei / Busnengo, H. Fabio et al. | 2020
- 2219
-
Synergism of Iron and Platinum Species for Low-Temperature CO Oxidation: From Two-Dimensional Surface to Nanoparticle and Single-Atom CatalystsLiu, Gang / Walsh, Andrew G. / Zhang, Peng et al. | 2020
- 2230
-
Evolution of CdTe Magic-Size Clusters with Single Absorption Doublet Assisted by Adding Small Molecules during PrenucleationChen, Meng / Luan, Chaoran / Zhang, Meng / Rowell, Nelson / Willis, Maureen / Zhang, Chunchun / Wang, Shanling / Zhu, Xiaohong / Fan, Hongsong / Huang, Wen et al. | 2020
- 2241
-
Ab Initio Linear and Pump–Probe Spectroscopy of Excitons in Molecular CrystalsLewis, Alan M. / Berkelbach, Timothy C. et al. | 2020
- 2247
-
Sensitized Molecular Triplet and Triplet Excimer Emission in Two-Dimensional Hybrid PerovskitesTian, Yuyang / Li, Yulu / Chen, Baoquan / Lai, Runchen / He, Shan / Luo, Xiao / Han, Yaoyao / Wei, Yi / Wu, Kaifeng et al. | 2020
- 2256
-
Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional TheoryPi, Jo M. / Stella, Martina / Fernando, Nathalie K. / Lam, Aaron Y. / Regoutz, Anna / Ratcliff, Laura E. et al. | 2020
- 2263
-
Interfacial Concentration Effect Facilitates Heterogeneous Nucleation from SolutionMcKechnie, David / Anker, Samira / Zahid, Saraf / Mulheran, Paul A. / Sefcik, Jan / Johnston, Karen et al. | 2020
- 2272
-
Doping Copper Atoms into the Nanocluster Kernel: Total Structure Determination of [Cu30Ag61(SAdm)38S3](BPh4)Zou, Xuejuan / Li, Yangfeng / Jin, Shan / Kang, Xi / Wei, Xiao / Wang, Shuxin / Meng, Xiangming / Zhu, Manzhou et al. | 2020
- 2277
-
Surface Strain-Induced Collective Switching of Ensembles of Molecules on Metal SurfacesYang, Sha / Li, Shuang / Zhang, Guo-Xu / Filimonov, Sergey N. / Butch, Christopher J. / Ren, Ji-Chang / Liu, Wei et al. | 2020
- 2284
-
Long-Range N–N Bonding by Rydberg ElectronsIvanov, Maxim V. / Krylov, Anna I. / Zilberg, Shmuel et al. | 2020
- 2291
-
Dynamic Ligand Surface Chemistry of Excited PbS Quantum DotsKennehan, Eric R. / Munson, Kyle T. / Doucette, Grayson S. / Marshall, Ashley R. / Beard, Matthew C. / Asbury, John B. et al. | 2020
- 2298
-
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials AccuratelyOtero-de-la-Roza, A. / LeBlanc, Luc M. / Johnson, Erin R. et al. | 2020
- 2303
-
State-Resolved Mobility of 1 cm2/(Vs) with HgSe Quantum Dot FilmsChen, Menglu / Shen, Guohua / Guyot-Sionnest, Philippe et al. | 2020
- 2308
-
Kinetic Isotope Effects Quantify pH-Sensitive Water Dynamics at the Pt Electrode InterfaceRebollar, Luis / Intikhab, Saad / Snyder, Joshua D. / Tang, Maureen H. et al. | 2020
- 2314
-
Optimizing the Phase-Separated Domain Size of the Active Layer via Sequential Crystallization in All-Polymer Solar CellsLiu, Jiangang / Zeng, Shuyi / Zhang, Zhiguo / Peng, Jing / Liang, Qiuju et al. | 2020
- 2322
-
Manipulating External Electric Field and Tensile Strain toward High Energy Density Stability in Fast-Charging Li-Rich Cathode MaterialsLiu, Pengfei / He, Wei / Cheng, Yong / Wang, Qian / Zhang, Chenying / Xie, Qingshui / Han, Jiangtao / Qiao, Zhensong / Zheng, Hongfei / Liu, Qun et al. | 2020
- 2330
-
Theoretical Investigations of the Dynamics of Chemical Reactions on Nanocatalysts with Multiple Active SitesChaudhury, Srabanti / Singh, Divya / Kolomeisky, Anatoly B. et al. | 2020
- 2336
-
Quantum Chemistry in the Age of Machine LearningDral, Pavlo O. et al. | 2020
- 2348
-
Classification of Coherent Enhancements of Light-Harvesting ProcessesTomasi, Stefano / Kassal, Ivan et al. | 2020
- 2356
-
Origin of CO2‑philic Sorption by Graphene Oxide Layered Nanosheets and Their DerivativesYoon, Hee Wook / Lee, Tae Hoon / Doherty, Cara M. / Choi, Tae Hwan / Roh, Ji Soo / Kim, Hyo Won / Cho, Young Hoon / Do, Si-Hyun / Freeman, Benny D. / Park, Ho Bum et al. | 2020
- 2363
-
Arginine-Terminated Nanoparticles of <10 nm Size for Direct Membrane Penetration and Protein Delivery for Straight Access to Cytosol and NucleusPanja, Prasanta / Jana, Nikhil R. et al. | 2020
- 2369
-
Light-Intensity-Dependent Semiconductor–Cocatalyst Interfacial Electron Transfer: A Dilemma of Sunlight-Driven PhotocatalysisWang, Zhijian / Qiao, Wei / Yuan, Mi / Li, Na / Chen, Jiazang et al. | 2020
- 2374
-
The Quest for Highly Accurate Excitation Energies: A Computational PerspectiveLoos, Pierre-François / Scemama, Anthony / Jacquemin, Denis et al. | 2020
- 2384
-
Elucidating the Extraordinary Rate and Cycling Performance of Phenanthrenequinone in Aluminum-Complex-Ion BatteriesYoo, Dong-Joo / Choi, Jang Wook et al. | 2020