Deep Mind 21 functional does not extrapolate to transition metal chemistry (English)
- New search for: Zhao, Heng
- New search for: Gould, Tim
- New search for: Vuckovic, Stefan
- New search for: Zhao, Heng
- New search for: Gould, Tim
- New search for: Vuckovic, Stefan
In:
Physical Chemistry Chemical Physics
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26
, 16
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12289-12298
;
2024
- Article (Journal) / Electronic Resource
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Title:Deep Mind 21 functional does not extrapolate to transition metal chemistry
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Contributors:
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Published in:Physical Chemistry Chemical Physics ; 26, 16 ; 12289-12298
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2024-04-24
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Size:10 pages
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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:English
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Source:
Table of contents – Volume 26, Issue 16
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.
- 12249
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Front cover| 2024
- 12251
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Contents list| 2024
- 12269
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Nano-protrusions in intercalated graphite: understanding the structural and electronic effects through DFTBouaamlat, Hussam / Seitsonen, Ari Paavo / Bussetti, Gianlorenzo / Yivlialin, Rossella / De Rosa, Stefania / Branchini, Paolo / Tortora, Luca et al. | 2024
- 12282
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Impact of long-range attraction on desorption kineticsSchneider, Florian / Höltkemeier, Luka / Floris, Andrea / Kantorovich, Lev / Bechstein, Ralf / Kühnle, Angelika et al. | 2024
- 12289
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Deep Mind 21 functional does not extrapolate to transition metal chemistryZhao, Heng / Gould, Tim / Vuckovic, Stefan et al. | 2024
- 12299
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Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representationJacobi, Richard / González, Leticia et al. | 2024
- 12306
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Gas-phase electronic spectra of HC2n+1H+ (n = 2–6) chainsMarlton, Samuel J. P. / Liu, Chang / Watkins, Patrick / Bieske, Evan J. et al. | 2024
- 12316
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Mechanochemical ignition of self-propagating reactions in equimolar Al–Ni powder mixtures and multilayersCarta, Maria / Delogu, Francesco et al. | 2024
- 12324
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Infrared bands of neutral gas-phase carbon clusters in a broad spectral rangeFerrari, Piero / Lemmens, Alexander K. / Redlich, Britta et al. | 2024
- 12331
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Computational insights into the binding modes, keto–enol tautomerization and stereo-electronically controlled decarboxylation of oxaloacetate in the active site of macrophomate synthaseLi, Xinyi / Zhang, Fa-Guang / Ma, Jun-An / Liu, Yongjun et al. | 2024
- 12345
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Unrivaled accuracy in measuring rotational transitions of greenhouse gases: THz CRDS of CF4Simon, Fabien / Cuisset, Arnaud / Elmaleh, Coralie / Hindle, Franci / Mouret, Gaël / Rey, Michaël / Richard, Cyril / Boudon, Vincent et al. | 2024
- 12358
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The physico-geometrical reaction pathway and kinetics of multistep thermal dehydration of calcium chloride dihydrate in a dry nitrogen streamKato, Kazuki / Koga, Nobuyoshi et al. | 2024
- 12372
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Gamma-ray dose threshold for MAPbI3 solar cellsBoldyreva, A. G. / Novikov, A. V. / Petrov, V. G. / Zhivchikova, A. N. / Tepliakova, M. M. / Stevenson, K. J. et al. | 2024
- 12379
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Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performanceChu, Shuai / Zhai, Wei / Ding, Lei / Wang, Lin / Li, Jie / Jiao, Zhengbo et al. | 2024
- 12386
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Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayerNath, Upasana / Sarma, Manabendra et al. | 2024
- 12397
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TMAO perturbs intermolecular vibrational motions of water revealed by low-frequency modesLiu, Tsung-Han / Okuno, Masanari et al. | 2024
- 12406
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The impact of solvation on the structure and electric field strength in Li+GlyGly complexesMeyer, Katharina A. E. / Garand, Etienne et al. | 2024
- 12422
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Response of helielectric nematics under an in-plane electric fieldAya, Satoshi / Xu, Hao / Long, Huaqian / Yiliu, Muhan / Zou, Yu / Huang, Mingjun et al. | 2024
- 12433
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A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cationFerrer, Maxime / Alkorta, Ibon / Elguero, José / Oliva-Enrich, Josep M. et al. | 2024
- 12444
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A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experimentPoncelet, Ethan J. / Mull, Henry F. / Abate, Yohanne / Robinson, Gregory H. / Douberly, Gary E. / Turney, Justin M. / Schaefer, Henry F. et al. | 2024
- 12453
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Unravelling ionic liquid solvent effects for a non-polar Cope rearrangement reactionSmith, Gavin J. / Koutsoukos, Spyridon / Lancaster, Ben / Becker, Julian / Welton, Tom / Hunt, Patricia A. et al. | 2024
- 12467
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The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case studyAgbaglo, Donatus A. / Summers, Thomas J. / Cheng, Qianyi / DeYonker, Nathan J. et al. | 2024
- 12483
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Systematic analysis of electronic barrier heights and widths for concerted proton transfer in cyclic hydrogen bonded clusters: (HF)n, (HCl)n and (H2O)n where n = 3, 4, 5Xue, Yuan / Sexton, Thomas More / Yang, Johnny / Tschumper, Gregory S. et al. | 2024
- 12495
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Harnessing halogen bond donors for enhanced nitrogen reduction: a case study on metal-free boron nitride single-atom catalystsChoutipalli, Venkata Surya Kumar / Subramanian, Venkatesan et al. | 2024
- 12510
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Bridging the gap: viable reaction pathways from tetrahedrane to benzyneCole, Taylor A. / Davis, Steven R. / Flint, Athena R. / Fortenberry, Ryan C. et al. | 2024
- 12520
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Role of Lewis acid/base anchor atoms in catalyst regeneration: a comprehensive study on biomimetic EP3Fe nitrogenasesKfoury, Joseph / Oláh, Julianna et al. | 2024
- 12530
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A rotational spectroscopy study of microsolvation effects on intramolecular proton transfer in trifluoroacetylacetone–(H2O)1–3Lv, Dingding / Chen, Xinlei / Jiang, Ningjing / Wang, Guanjun / Zeng, Xiaoqing / Fang, Wei / Li, Weixing / Zhou, Mingfei et al. | 2024
- 12537
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Intra-host π–π interactions in crown ether complexes revealed by cryogenic ion mobility-mass spectrometryIto, Ryosuke / Ohshimo, Keijiro / Misaizu, Fuminori et al. | 2024
- 12545
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Comparison of mechanochemical methods in the synthesis of binaphthol–benzoquinone based cocrystalsNagapudi, Siddarth / Nagapudi, Karthik et al. | 2024
- 12552
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Effect of GM1 concentration change on plasma membrane: molecular dynamics simulation and analysisLyu, Yongkang / Chen, Shuo / Zhao, Yu / Yuan, Hongxiu / Zhang, Chenyang / Zhang, Changzhe / Meng, Qingtian et al. | 2024
- 12564
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Structures, influences, and formation mechanism of planar defects on (100), (001) and (−201) planes in β-Ga2O3 crystalsLi, Qi / Guan, Xin / Zhong, Yu / Jia, Zhitai / Li, Yang / Lin, Na et al. | 2024
- 12573
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Beryllium carbonyl Be(CO)n (n = 1–4) complex: a p-orbital analogy of Dewar–Chatt–Duncanson modelPurkayastha, Siddhartha K. / Rohman, Shahnaz S. / Parameswaran, Pattiyil / Guha, Ankur K. et al. | 2024
- 12580
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Relaxor ferroelectric-like glassy dielectric dispersion in the triple perovskite Ba3CoSb2O9Kumar, Sanjay / Nathawat, Rashi / Yogi, Arvind Kumar / Rathore, Satyapal S. et al. | 2024
- 12587
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High-accuracy experimental determination of photon mass attenuation coefficients of transition metals and lithium fluoride in the ultra-soft energy rangeSchweizer, Pia / Ménesguen, Yve / Lépy, Marie-Christine / Brackx, Emmanuelle / Duchateau, Maxime / Jonnard, Philippe et al. | 2024
- 12594
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Low field controllable continuous spin switching in the thulium–ytterbium single crystalFan, Wencheng / Ma, Xiaoxuan / Zhao, Gang / Chen, Haiyang / Jia, Rongrong / Kang, Baojuan / Feng, Zhenjie / Ge, Jun-Yi / Zhang, Jincang / Cao, Shixun et al. | 2024
- 12600
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Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH3–CO–OOH): study of the far infrared regionBrahem, Sinda / Missaoui, Dorsaf / Yazidi, Ounaie / Najar, Faouzi / Senent, María Luisa et al. | 2024
- 12610
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Sorting drug conformers in enzyme active sites: the XTB wayChan, Bun / Dawson, William / Nakajima, Takahito et al. | 2024
- 12619
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Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effectsEscayola, Sílvia / Jimenez-Izal, Elisa / Matito, Eduard / Ugalde, Jesus M. / Grande-Aztatzi, Rafael / Mercero, Jose M. et al. | 2024
- 12628
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A highly conductive and robust micrometre-sized SiO anode enabled by an in situ grown CNT network with a safe petroleum ether carbon sourceDuan, Xiaobo / Yu, Jiaao / Liu, Yancai / Lan, Yanqiang / Zhou, Jian / Lu, Birou / Zan, Lina / Fan, Zimin / Zhang, Lei et al. | 2024
- 12638
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Solute dynamics of a hydrophobic molecule in a menthol–thymol based type-V deep eutectic solvent: effect of composition of the componentsSrivastava, Sagar / Sinha, Sapana / Bhattacharjee, Sanyukta / Seth, Debabrata et al. | 2024
- 12652
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Fano resonance in molecular junctions of spin crossover complexesHao, Hua / Li, Honghao / Jia, Ting / Zhou, Yanhong / Zheng, Xiaohong et al. | 2024
- 12661
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Electronic structure and thermodynamic approaches to the prospect of super abundant vacancies in δ-PuMuñoz, Alexander / Matanovic, Ivana / Gifford, Brendan / Rudin, Sven / Holland, Troy / Jones, Travi et al. | 2024
- 12672
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A first-principles study on Ni-decorated MoS2 for efficient formaldehyde degradation over a wide temperature rangeTang, Jiahui / Wang, Xiaocha / Pan, Honggang / Zhou, Baozeng et al. | 2024
- 12681
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Tuning the magnetic properties of double transition-metal carbide CoMC (M = Ti, V, Cr, Mn, Fe, Ni) monolayersZhang, Honghai / Lou, Yaya / Wu, Dongni / Liao, Yangfang / Xie, Jing et al. | 2024
- 12698
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OH-Formation following vibrationally induced reaction dynamics of H2COOSong, Kaisheng / Upadhyay, Meenu / Meuwly, Marku et al. | 2024
- 12709
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Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical studyLiu, Yuhe / Wang, Kunlun / Ge, Nina / Sun, Hui / Dai, Bo / Wang, Yong et al. | 2024
- 12717
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Refining DIIS algorithms for Si and GaAs solar cells: incorporation of weight regularization, conjugate gradient, and reverse automatic differentiation techniquesZhang, Zhaosheng / Liu, Sijia / Zhang, Yingjie et al. | 2024
- 12725
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Exploring the ultrafast and isomer-dependent photodissociation of iodothiophenes via site-selective ionizationRazmus, Weronika O. / Allum, Felix / Harries, Jame / Kumagai, Yoshiaki / Nagaya, Kiyonobu / Bhattacharyya, Surjendu / Britton, Mathew / Brouard, Mark / Bucksbaum, Philip H. / Cheung, Kieran et al. | 2024
- 12738
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Lithium-ion battery electrode properties of hydrogen borideAkiyama, Tatsuya / Ukai, Marina / Ishii, Yosuke / Kawasaki, Shinji / Hattori, Yoshiyuki et al. | 2024
- 12745
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Understanding the active role of water in laboratory chamber studies of reactions of the OH radical with alcohols of atmospheric relevanceGaravagno, María de los A. / Hernández, Federico J. / Jara-Toro, Rafael A. / Pino, Gustavo A. et al. | 2024
- 12753
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Reactions of gas-phase uranyl formate/acetate anions: reduction of carboxylate ligands to aldehydes by intra-complex hydride attackBubas, Amanda R. / Tatosian, Irena J. / Iacovino, Anna / Corcovilos, Theodore A. / van Stipdonk, Michael J. et al. | 2024
- 12764
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Distribution of oxygen-containing functional groups on defective graphene: properties engineering and Li adsorptionXiang, Jiang / Xu, Jing / Li, Hongyan / Chen, Liang / Liu, Wei et al. | 2024
- 12778
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The smallest Schwarzite carbon with only heptagonal carbon ringsHu, Meng / Huang, Junwen / Shi, Lu / Hua, Jing / Liu, Lingyu / He, Julong / Ding, Jianning et al. | 2024
- 12786
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Delving into theoretical and computational considerations for accurate calculation of chemical shifts in paramagnetic transition metal systems using quantum chemical methodsIslam, Md. Ashraful / Pell, Andrew J. et al. | 2024
- 12799
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From skin sensitizers to wastewater: the unknown photo-deactivation process of low-lying excited states of isothiazolinones. A non-adiabatic dynamics investigationde Araújo, Bruno Bercini / Gonçalves, Paulo Fernando Bruno et al. | 2024
- 12806
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Effect of ionic groups on the morphology and transport properties in a novel perfluorinated ionomer containing sulfonic and phosphonic acid groups: a molecular dynamics studyZhang, Zongwei / Cui, Rui / Jiang, Xuesong / Yu, Chunyang / Zhou, Yongfeng et al. | 2024
- 12820
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Hemicellulose pyrolysis: mechanism and kinetics of functionalized xylopyranoseAyarde-Henríquez, Leandro / Lupi, Jacopo / Dooley, Stephen et al. | 2024
- 12838
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High-temperature molecular line list of hydroboron monoxide (HBO)Li, Ximing / Qin, Zhi / Liu, Linhua et al. | 2024
- 12844
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Enhanced intramolecular charge transfer and near-infrared fluorescence in 4-dimethylamino-chalcone analogues through extended conjugation: synthesis, photophysical properties, and theoretical modellingAl-Saadi, Balqees S. / Ibrahim, A. Ramadan / Husband, John / Ismail, Ahmed H. / Baqi, Youni / Abou-Zied, Osama K. et al. | 2024
- 12852
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Solvation dynamics on the diffusion timescale elucidated using energy-represented dynamics theoryOkita, Kazuya / Ito, Natsuumi / Morishita-Watanabe, Nozomi / Umakoshi, Hiroshi / Kasahara, Kento / Matubayasi, Nobuyuki et al. | 2024
- 12862
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Prediction of induced magnetism in 2D Ti2C based MXenes by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB methodSakhraoui, Taoufik / Karlický, František et al. | 2024
- 12869
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Unraveling the origin of the high photocatalytic properties of earth-abundant TiO2/FeS2 heterojunctions: insights from first-principles density functional theoryAwe, Oluwayomi F. / Eya, Henry I. / Amaral, Ricardo / Komalla, Nikhil / Nbelayim, Pascal / Dzade, Nelson Y. et al. | 2024
- 12880
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SadNet: a novel multimodal fusion network for protein–ligand binding affinity predictionHong, Qiansen / Zhou, Guoqiang / Qin, Yuke / Shen, Jun / Li, Haoran et al. | 2024
- 12892
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Correction: Quantifying the ion coordination strength in polymer electrolytesAndersson, Rassmu / Hernández, Guiomar / Mindemark, Jona et al. | 2024
- 12893
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Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2Lu, Dandan / Galvão, Breno R. L. / Varandas, Antonio J. C. / Guo, Hua et al. | 2024
- 12895
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Back cover| 2024