PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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Table of contents
- 1467
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Front cover| 2024
- 1468
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Inside front cover| 2024
- 1469
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Contents list| 2024
- 1499
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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbonsRapacioli, Mathia / Buey, Maysa Yusef / Spiegelman, Fernand et al. | 2024
- 1516
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Perovskites as oxygen storage materials for chemical looping partial oxidation and reforming of methaneLi, Yuelun / Chen, Mingyi / Jiang, Lei et al. | 2024
- 1541
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Graphyne and graphdiyne nanoribbons: from their structures and properties to potential applicationsLiu, Qiaohan / Wang, Xiaorong / Yu, Jing et al. | 2024
- 1564
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An environmental impact statement for molecular anionsSimons, Jack et al. | 2024
- 1587
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Unraveling the ultrafast dynamics of thermal-energy chemical reactionsRobinson, Matthew S. / Küpper, Jochen et al. | 2024
- 1602
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Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculationsPecoraro, Adriana / Muñoz-García, Ana B. / Sannino, Gennaro V. et al. | 2024
- 1608
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Manipulating the charge transport via incorporating a cobalt bridge into a single-molecule junctionMa, Chaoqi / Li, Yunpeng / Tang, Ajun et al. | 2024
- 1612
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The role of self-diffusiophoresis and reactive force during the propulsion of manganese-based catalytic micromotorsKichatov, Bori / Korshunov, Alexey / Sudakov, Vladimir et al. | 2024
- 1616
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Single walled carbon nanotubes band gap width measurement and the influence of nitrogen doping researchMiao, Rui / Liang, Yujian / Zhou, Guangfeng et al. | 2024
- 1625
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Hydration deactivation mechanism of the 〈100〉 oriented cuprous oxide photocathodes in solar water splitting and the regenerated three-dimensional structureLi, Yang / Wu, Jiating / Zheng, Yuhe et al. | 2024
- 1630
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A model study of ceria–Pt electrocatalysts: stability, redox properties and hydrogen intercalationFusek, Lukáš / Samal, Pankaj Kumar / Keresteš, Jiří et al. | 2024
- 1658
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Various states of water species in an anion exchange membrane characterized by Raman spectroscopy under controlled temperature and humidityWakolo, Solomon Wekesa / Tryk, Donald A. / Nishiyama, Hiromichi et al. | 2024
- 1671
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Preparation of MIL-88(Fe)@Fe2O3@FeSiCr double core–shell-structural composites and their wave-absorbing propertiesZhang, Wenmiao / Du, Hongzhang / Wang, Lei et al. | 2024
- 1684
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The energetics of N2 reduction by vanadium containing nitrogenaseSiegbahn, Per E. M. / Wei, Wen-Jie et al. | 2024
- 1696
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Hydrogen atom scattering at the Al2O3(0001) surface: a combined experimental and theoretical studyLiebetrau, Martin / Dorenkamp, Yvonne / Bünermann, Oliver et al. | 2024
- 1709
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Second-order nonlinear optical properties of X-shaped pyrazine derivativesPostils, Verònica / Burešová, Zuzana / Casanova, David et al. | 2024
- 1722
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Negative linear compressibility and strong enhancement of emission in Eu[Ag(CN)2]3·3H2O under pressureLiu, Yu / Fu, Boyang / Wu, Min et al. | 2024
- 1729
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Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite – force field development and DFTB parametrisationPurtscher, Felix R. S. / Hofer, Thomas S. et al. | 2024
- 1741
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First-principles calculations on the intrinsic resistivity of realistic metals: a case study of monolayer V2NZhang, Binyuan / Gong, Weijiang et al. | 2024
- 1749
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Composition-dependent photoluminescence in nanocrystalline La2Hf2−xZrxO7:Eu phosphor: role of chemical twin Zr/Hf environments around a luminescent centerGupta, Santosh K. / Nigam, Sandeep / Mao, Yuanbing et al. | 2024
- 1762
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High-pressure stabilization of open–shell bromine fluoridesDalsaniya, Madhavi H. / Upadhyay, Deepak / Jan Kurzydłowski, Krzysztof et al. | 2024
- 1770
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Simulating high-pressure surface reactions with molecular beamsTaleb, Amjad Al / Schiller, Frederik / Vyalikh, Denis V. et al. | 2024
- 1777
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Mechanistic insights into the electrolyte effects on the electrochemical nitrogen reduction reaction using copper hexacyanoferrate/f-MWCNT nano-compositesBhat, Aamir Y. / Jain, Priya / Bhat, Mohsin A. et al. | 2024
- 1792
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Trapping a non-cognate nucleotide upon initial binding for replication fidelity control in SARS-CoV-2 RNA dependent RNA polymeraseRomero, Moises E. / McElhenney, Shannon J. / Yu, Jin et al. | 2024
- 1809
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On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anionsParan, Garrette Pauley / Utku, Cansu / Jagau, Thomas-Christian et al. | 2024
- 1819
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Electron transfer rate modulation with mid-IR in butadiyne-bridged donor–bridge–acceptor compoundsMendis, Kasun C. / Li, Xiao / Valdiviezo, Jesú et al. | 2024
- 1829
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Benchmarking non-adiabatic quantum dynamics using the molecular Tully modelsGómez, Sandra / Spinlove, Eryn / Worth, Graham et al. | 2024
- 1845
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Core-ionization spectrum of liquid waterDey, Sourav / Folkestad, Sarai Dery / Paul, Alexander C. et al. | 2024
- 1860
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High-energy-density zinc ion capacitors based on 3D porous free-standing defect-reduced graphene oxide hydrogel cathodesLiao, Peng / Yu, Xiang / He, Jiaqi et al. | 2024
- 1869
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Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex moleculesLiu, Yizhou / Pickard, Frank C. / Sluggett, Gregory W. et al. | 2024
- 1881
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Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopySalvitti, Giovanna / Sigismondi, Silvia / Melandri, Sonia et al. | 2024
- 1891
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Biaxial strain modulated electronic structures of layered two-dimensional MoSiGeN4 Rashba systemsLi, Puxuan / Wang, Xuan / Wang, Haoyu et al. | 2024
- 1904
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In silico strategy to design an efficient organic photoswitch based on excited-state cation transferde Thieulloy, Laure / Mongin, Cédric / Leray, Isabelle et al. | 2024
- 1917
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Exploring the mechanism of graphene-oxide reduction by hydrazine in a multi-epoxide environment with DFT calculationsHieu, Nguyen Tri / Szieberth, Déne / Makkos, Eszter et al. | 2024
- 1929
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First-principles prediction of superconducting properties of monolayer 1T′-WS2 under biaxial tensile strainLiu, Guo-Hua / Qiao, Shu-Xiang / Wang, Qiu-Hao et al. | 2024
- 1936
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Influence of ab initio derived site-dependent hopping parameters on electronic transport in graphene nanoribbonsDavoudiniya, Masoumeh / Yang, Bo / Sanyal, Biplab et al. | 2024
- 1950
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Detailed mechanism and kinetics of reactions of anti- and syn-CH3CHOO with HC(O)OH: infrared spectra of conformers of hydroperoxyethyl formateBehera, Bedabya / Lee, Yuan-Pern et al. | 2024
- 1967
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Melting of a single ice microparticle on exposure to focused near-IR laser beam to yield a supercooled water dropletHashimoto, Shuichi / Uwada, Takayuki et al. | 2024
- 1977
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Mutual neutralization in collisions of Li+ with CN−Larson, Åsa / Orel, Ann E. et al. | 2024
- 1984
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A thermodynamic approach to analyzing relative permittivity and solvent mole fraction models, and application to SN1 reactionsWiseman, Floyd L. / Scott, Dane W. et al. | 2024
- 2007
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Energy landscape of perylenediimide chromophoric aggregatesPanthakkal Das, Pallavi / Mazumder, Aniruddha / Rajeevan, Megha et al. | 2024
- 2016
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Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approachTichotová, Markéta Christou / Tučková, Lucie / Kocek, Hugo et al. | 2024
- 2025
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Thermal transport properties of graphene aerogel as an advanced carrier for enhanced energy storageSong, Jieren / Xu, Xianghua / Liang, Xingang et al. | 2024
- 2035
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Host–guest systems for the SAMPL9 blinded prediction challenge: phenothiazine as a privileged scaffold for binding to cyclodextrinsAndrade, Brenda / Chen, Ashley / Gilson, Michael K. et al. | 2024
- 2044
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Theoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayerKumar, Ajay / Senapati, Parbati / Parida, Prakash et al. | 2024
- 2058
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Tailoring linear and nonlinear plasmons of metal/MoS2/metal nanostructuresJiang, Shuangqing / Li, Zonglin / Tang, Jingwu et al. | 2024
- 2066
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Enantiomorphic kagome bands in a two-dimensional covalent organic framework with non-trivial magnetic and topological propertiesGao, Quan / Sun, Xuelian / Xu, Xuhui et al. | 2024
- 2073
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Molecular dynamics simulations revealed topological frustration in the binding-wrapping process of eIF4G with eIF4EGao, Meng / Huang, Yongqi et al. | 2024
- 2082
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Nitrogen-vacancy-modulated efficient ammonia desorption over 3d TM-anchored BC3N2 monolayerLin, Long / Xie, Kun / He, Chaozheng et al. | 2024
- 2093
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High-throughput computational materials screening of transition metal peroxidesPeng, Yin-Hui / He, Chang-Chun / Zhao, Yu-Jun et al. | 2024
- 2101
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Coupling polaritons in near-field radiative heat transfer between multilayer graphene/vacuum/α-MoO3/vacuum heterostructuresZhang, Jihong / Wu, Xiaohu / Hu, Yang et al. | 2024
- 2111
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Flagellar motor protein-targeted search for the druggable site of Helicobacter pyloriTammara, Vaishnavi / Angrover, Ruchika / Sirur, Disha et al. | 2024
- 2127
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Widening of the fundamental gap in cluster GW for metal–molecular interfacesMarek, Štěpán / Korytár, Richard et al. | 2024
- 2134
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Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystemJia, Chaobin / Jin, Chao / Shi, Puyuan et al. | 2024
- 2140
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Electron-induced hydroamination of ethane as compared to ethene: implications for the reaction mechanismBoeckers, Hannah / Mues, Martin Philipp / Bredehöft, Jan Hendrik et al. | 2024
- 2153
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How machine learning can extend electroanalytical measurements beyond analytical interpretationMistry, Aashutosh / Johnson, Ian D. / Cabana, Jordi et al. | 2024
- 2168
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Giant tunnel resistance effect in (SrTiO3)2/(BaTiO3)4/(CaTiO3)2 asymmetric superlattice with enhanced polarizationZhang, Xiubing / Wei, Haoming / Wu, Yangqing et al. | 2024
- 2175
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Multifunctional aqueous polyurethanes with high strength and self-healing efficiency based on silver nanowires for flexible strain sensorsNiu, Haibin / Li, Jiaqi / Song, Xin et al. | 2024
- 2190
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Interstitial or interstitialcy: effect of the cation size on the migration mechanism in NaSICON materialsSchuett, Judith / Schillings, Johanna / Neitzel-Grieshammer, Steffen et al. | 2024
- 2205
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Theoretical investigations into the bonding and separation properties of non-rigid, partially rigid, and rigid ligands derived from Et-Tol-PTA with trivalent lanthanides and actinidesWu, Shouqiang / Li, An Yong et al. | 2024
- 2218
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Reactions of N2O and CO on neutral Rh10On clusters: a density functional studyMuman, Vikram / Tennyson-Davies, Alex / Allegret, Oihan et al. | 2024
- 2228
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Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactionsGómez, Sara / Gómez, Santiago / Rojas-Valencia, Natalia et al. | 2024
- 2242
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Comparison of carrier doping in ZnSnO3 and ZnTiO3 from first principlesLi, Jing / Su, Jing / Zhang, Qing et al. | 2024
- 2249
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First-principles study of the discharge electrochemical and catalytic performance of the sulfur cathode host Fe0.875M0.125S2 (M = Ti, V)Wei, Cheng-Dong / Xue, Hong-Tao / Hu, Yu-Xia et al. | 2024
- 2260
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On the mechanical response of graphene-capped copper nanoparticlesOlguín-Orellana, Gabriel J. / de la Rosa Abad, Juan A. / Camarada, María B. et al. | 2024
- 2269
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First principles simulations of MgO(100) surface hydration at ambient conditionsSassi, Michel / Rosso, Kevin M. et al. | 2024
- 2277
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Device parameter to evaluate exciton energy transfer in organic whispering-gallery-mode microresonators and its dependence on the amplified spontaneous emission thresholdMikajiri, Tomoki / Komino, Takeshi / Yamada, Jun-ichi et al. | 2024
- 2284
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Mechanistic study of Eu single atoms occupying four vacancy centers as potential electrocatalysts for the oxygen reduction reactionFu, Qiming / Wang, Daomiao / Liu, Chao et al. | 2024
- 2291
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Anchoring and catalytic insights into bilayer C4N3 material for lithium–selenium batteries: a first-principles studyYang, Zehui / Liu, Wentao / Bai, Shulin et al. | 2024
- 2304
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Electronic structure, bonding and stability of fumarate, maleate, and succinate dianions from X-ray spectroscopySavchenko, Viktoriia / Eckert, Sebastian / Fondell, Matti et al. | 2024
- 2312
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What is behind a gas stream scrubbing liquid? Monoethanolamine/water mixtures as seen by dielectric relaxation spectroscopyAgieienko, Vira / Buchner, Richard et al. | 2024
- 2324
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Theoretical prediction of two-dimensional ferromagnetic Mn2X2 (X = As, Sb) with strain-controlled magnetocrystalline anisotropyZhao, Yi / Lei, Zesen / Wang, Yonghao et al. | 2024
- 2332
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Multi-spectroscopic study of electrochemically-formed oxide-derived gold electrodesBibi, Sara Boscolo / El-Zohry, Ahmed M. / Davies, Bernadette et al. | 2024
- 2341
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Tunable polarization properties of charge, spin, and valley in Janus VSiGeZ4 (Z = N, P, As) monolayersLiu, Ming-Yang / Li, Guang-Qiang / He, Yao et al. | 2024
- 2355
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Enhancing electrocatalytic activity in metallic thin films through surface segregation of carbonKousar, Ayesha / Quliyeva, Ulviyya / Pande, Ishan et al. | 2024
- 2363
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High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor frameworkTu, Chunyun / Huang, Weijiang / Liang, Sheng et al. | 2024
- 2376
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Theoretical study of CDW phases for bulk NbX2 (X = S and Se)Du, Hongwei / Jiang, Zhenyi / Zheng, Jiming et al. | 2024
- 2387
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Element screening of metal sites in Fe-based Prussian blue framework materials for ammonium ion battery applications: a first-principles studyZhang, Yu / Xing, Junjie / Zhang, Bo et al. | 2024
- 2395
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B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuningYe, Kaishun / Li, Gang / Li, Feiyang et al. | 2024
- 2402
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Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluidPan, Xiong / Jin, Hanhui / Ku, Xiaoke et al. | 2024
- 2414
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Temperature driven transformations of glycine molecules embedded in interstellar iceYusef-Buey, Maysa / Mineva, Tzonka / Talbi, Dahbia et al. | 2024
- 2426
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Boiling, critical, and freezing temperatures in light of molecular descriptors: correlation and causationAbdeen, Ossama / Ismael, Mohamed / Abdou, Aly et al. | 2024
- 2440
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Quality-dependent performance of hydrophobic ZIF-67 upon high-pressure water intrusion–extrusion processAmayuelas, Eder / Bartolomé, Lui / Zhang, Yan et al. | 2024
- 2449
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Transition metals anchored on nitrogen-doped graphdiyne for an efficient oxygen reduction reaction: a DFT studyWang, Ning / Gan, Siyu / Mao, Yunfeng et al. | 2024
- 2457
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Vibrational and cohesive properties in 4d and 5d transition metals: systematics and interrelationsBertoldi, Dalía S. / Fernández Guillermet, A. et al. | 2024
- 2463
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A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterialSu, Lijing / Feng, Hengli / Sun, Pengfei et al. | 2024
- 2472
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A zero-dimensional hybrid copper(i) bromide single crystal with highly efficient green emissionGao, Yingui / Xu, Zhihuang / Ye, Liwang et al. | 2024
- 2478
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Morphologies and magnetic properties of α-Fe2O3 nanoparticles calcined at different temperaturesHe, Xue-Min / Chen, Duan-Qing / Su, Kun-Yu et al. | 2024
- 2486
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Spectral and temporal atomic coherence interaction in Eu3+ : NaYF4 and Eu3+ : BiPO4Feng, Zhou / Imran, Muhammad / Nadeem, Faisal et al. | 2024
- 2497
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Probing the conformational dynamics of an Ago–RNA complex in water/methanol solutionPorcelli, Francesco / Casavola, Anna Rita / Grottesi, Alessandro et al. | 2024
- 2509
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The single metal atom (Ni, Pd, Pt) anchored on defective hexagonal boron nitride for oxidative desulfurizationLv, Naixia / Ran, Hongshun / Zhang, Jinrui et al. | 2024
- 2519
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Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?Yanes-Rodríguez, Raquel / Prosmiti, Rita et al. | 2024
- 2529
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Sufficient driving force for quinoidal isoindigo-based diradicaloids with tunable diradical charactersShen, Li / Gao, Xiaobo / Chang, Zhanqing et al. | 2024
- 2539
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Carbon doped hexagonal boron nitride as an efficient metal-free catalyst for NO capture and reductionNie, Jiali / Li, Ying / Gao, Dongyue et al. | 2024
- 2548
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Kinetic features of solvent extraction by N,O-donor ligands of f-elements: a comparative study of diamides based on 1,10-phenanthroline and 2,2′-bipyridineKonopkina, Ekaterina A. / Gopin, Alexander V. / Pozdeev, Anton S. et al. | 2024
- 2560
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Cost-effective approach for atmospheric accretion reactions: a case of peroxy radical addition to isoprenePasik, Dominika / Iyer, Siddharth / Myllys, Nanna et al. | 2024
- 2568
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Two-photon chemistry of tetrahydrofuran in clathrate hydratesMichon, Michael A. / Chmielniak, Pawel / Weber, Peter M. et al. | 2024
- 2580
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Oxygen evolution reaction (OER) active sites in BiVO4 studied using density functional theory and XPS experimentsZhang, Qingyan / Liu, Guowei / Liu, Taifeng et al. | 2024
- 2589
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Determining and controlling conformational information from orientationally selective light-induced triplet–triplet electron resonance spectroscopy for a set of bis-porphyrin rulersBertran, Arnau / De Zotti, Marta / Timmel, Christiane R. et al. | 2024
- 2603
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ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfacesAkbarzadeh, Rokhsareh / Předota, Milan et al. | 2024
- 2613
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Chemical bonding effects in Sc compounds studied using X-ray absorption and X-ray photoelectron spectroscopiesZimina, Anna / Léon, Aline / Steininger, Ralph et al. | 2024
- 2622
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A novel class of multivalent ionic conductors with the La3CuSiS7 structure type: results of stepwise ICSD screeningKabanov, Artem A. / Morkhova, Yelizaveta A. / Osipov, Vladislav T. et al. | 2024
- 2629
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Novel superhard semiconducting structures of C8B2N2 predicted using the first-principles approachSun, Xiao-Wei / Chen, Meng-Ru / Song, Ting et al. | 2024
- 2638
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Anomalous Hall effect in Nd-doped Bi1.1Sb0.9STe2 topological insulator single crystalsChen, Lei / Zhao, Weiyao / Xing, Kaijian et al. | 2024
- 2646
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Contrasting the excited state properties of different conformers of trans- and cis-2,2′-bipyridine oligomers in the gas phaseMandal, Palak / Panda, Aditya N. et al. | 2024
- 2657
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Multiscale organisation of lead carboxylates in artistic oil bindersLaporte, Lucie / Gobeaux, Frédéric / Pouget, Thierry et al. | 2024
- 2666
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The effects of side chain engineering on the morphology and charge transport of the A–DA1D–A type of non-fullerene acceptor: a multiscale studyCao, Zhijun / Zheng, Shaohui et al. | 2024
- 2678
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Synergistic effect of a bamboo-like Bi2S3 covered Sm2O3 nanocomposite (Bi2S3–Sm2O3) for enhanced alkaline OERMunawar, Tauseef / Fatima, Saman / Batoo, Khalid Mujasam et al. | 2024
- 2692
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Leak-out spectroscopy as alternative method to rare-gas tagging for the Renner–Teller perturbed HCCH+ and DCCD+ ionsSteenbakkers, Kim / van Boxtel, Tom / Groenenboom, Gerrit C. et al. | 2024
- 2705
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Inside back cover| 2024
- 2706
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Back cover| 2024