Experimental and computational studies of the optical properties of 2,5,8-tris(phenylthiolato)heptazine with an inverted singlet–triplet gap (Englisch)
- Neue Suche nach: Blasco, Daniel
- Neue Suche nach: Nasibullin, Rinat T.
- Neue Suche nach: Valiev, Rashid R.
- Neue Suche nach: Monge, Miguel
- Neue Suche nach: López-de-Luzuriaga, José M.
- Neue Suche nach: Sundholm, Dage
- Neue Suche nach: Blasco, Daniel
- Neue Suche nach: Nasibullin, Rinat T.
- Neue Suche nach: Valiev, Rashid R.
- Neue Suche nach: Monge, Miguel
- Neue Suche nach: López-de-Luzuriaga, José M.
- Neue Suche nach: Sundholm, Dage
In:
Physical Chemistry Chemical Physics
;
26
, 7
;
5922-5931
;
2024
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Experimental and computational studies of the optical properties of 2,5,8-tris(phenylthiolato)heptazine with an inverted singlet–triplet gap
-
Beteiligte:Blasco, Daniel ( Autor:in ) / Nasibullin, Rinat T. ( Autor:in ) / Valiev, Rashid R. ( Autor:in ) / Monge, Miguel ( Autor:in ) / López-de-Luzuriaga, José M. ( Autor:in ) / Sundholm, Dage ( Autor:in )
-
Erschienen in:Physical Chemistry Chemical Physics ; 26, 7 ; 5922-5931
-
Verlag:
- Neue Suche nach: The Royal Society of Chemistry
-
Erscheinungsdatum:14.02.2024
-
Format / Umfang:10 pages
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 26, Ausgabe 7
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 5723
-
Front cover| 2024
- 5724
-
Inside front cover| 2024
- 5725
-
Contents list| 2024
- 5744
-
In silico approaches to investigate enzyme immobilization: a comprehensive systematic reviewBarati, Farzaneh / Hosseini, Fakhrisadat / Vafaee, Rayeheh / Sabouri, Zahra / Ghadam, Parinaz / Arab, Seyed Shahriar / Shadfar, Najmeh / Piroozmand, Firoozeh et al. | 2024
- 5762
-
Comparing brute force to transition path sampling for gas hydrate nucleation with a flat interface: comments on time reversal symmetryWalsh, Matthew R. et al. | 2024
- 5773
-
Probing local charge transfer processes of Pt–Au heterodimers in plasmon-enhanced electrochemistry by CO stripping techniquesGuo, Chenxi / Xia, Shiyu / Tian, Yu / Li, Fenghua / Xu, Guobao / Wu, Fengxia / Niu, Wenxin et al. | 2024
- 5778
-
Normalization of charge/discharge time vs. current rate diagrams for rechargeable batteriesShahpouri, Elham / Abavi-Torghabeh, Naghmeh / Kalantarian, Mohammad Mahdi / Mustarelli, Piercarlo et al. | 2024
- 5783
-
Dissociative electron attachment to carbon tetrachloride probed by velocity map imagingPaul, Anirban / Nandi, Dhananjay / Slaughter, Daniel S. / Fedor, Juraj / Nag, Pamir et al. | 2024
- 5793
-
Dynamics of dissociative electron attachment to aliphatic thiolsDas, Sukanta / Prabhudesai, Vaibhav S. et al. | 2024
- 5802
-
Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phaseBarone, Vincenzo et al. | 2024
- 5822
-
Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopyBrás, Elisa M. / Zimmermann, Charlotte / Fausto, Rui / Suhm, Martin A. et al. | 2024
- 5830
-
Direct spectroscopic evidence for the high-spin state of dioxidomanganese(v)Ablyasova, Olesya S. / Zamudio-Bayer, Vicente / Flach, Max / da Silva Santos, Mayara / Lau, J. Tobia / Hirsch, Konstantin et al. | 2024
- 5836
-
Wolfium bonds in homodimers of MX4Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se)Michalczyk, Mariusz / Zierkiewicz, Wiktor / Scheiner, Steve et al. | 2024
- 5848
-
ZnO monolayer-supported single atom catalysts for efficient electrocatalytic hydrogen evolution reactionWang, Rongzhi / Zheng, Jin-Cheng et al. | 2024
- 5858
-
The heterointerface effect to boost the catalytic performance of single atom catalysts for sulfur conversion in lithium–sulfur batteriesLiang, Haikuan / Zeng, Zhihao / Qiao, Zhengping / Li, Yan / Wang, Chengxin et al. | 2024
- 5868
-
An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studiesBehera, Kanhu Charan / Mohanty, Roshnara / Ravikanth, Mangalampalli et al. | 2024
- 5879
-
A density-matrix adaptation of the Hückel method to weak covalent networksVan Dorn, Laura / Sanov, Andrei et al. | 2024
- 5895
-
Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfacesChristopoulou, Georgia / Di Paola, Cono / Elzinga, Floris Eelke / Jallat, Aurelie / Muñoz Ramo, David / Krompiec, Michal et al. | 2024
- 5907
-
Highly efficient and fast modulation of magnetic coupling interaction in the SrCoO2.5/La0.7Ca0.3MnO3 heterostructureJi, Huihui / Wang, Siqi / Zhou, Guowei / Zhou, Xuanchi / Dou, Jiarui / Kang, Penghua / Chen, Jingsheng / Xu, Xiaohong et al. | 2024
- 5914
-
An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolitesGallego, Mario / Corma, Avelino / Boronat, Mercede et al. | 2024
- 5922
-
Experimental and computational studies of the optical properties of 2,5,8-tris(phenylthiolato)heptazine with an inverted singlet–triplet gapBlasco, Daniel / Nasibullin, Rinat T. / Valiev, Rashid R. / Monge, Miguel / López-de-Luzuriaga, José M. / Sundholm, Dage et al. | 2024
- 5932
-
Influence of surface nanostructure-induced innermost ion structuring on capacitance of carbon/ionic liquid double layersTu, Yi-Jung / Peng, Sheng-Ting et al. | 2024
- 5947
-
Diversity of protonated mixed pyrene–water clusters investigated by collision induced dissociationM. Nair, Arya / Leboucher, Héloïse / Toucouere, Lorri / Zamith, Sébastien / Joblin, Christine / L'Hermite, Jean-Marc / Marciniak, Alexandre / Simon, Aude et al. | 2024
- 5962
-
Spectroscopic characterization of carbon monoxide activation by neutral chromium carbidesWang, Tiantong / Zhang, Zhaoyan / Jiang, Shuai / Yan, Wenhui / Li, Shangdong / Zhuang, Jianxing / Xie, Hua / Li, Gang / Jiang, Ling et al. | 2024
- 5969
-
Exploring asymmetry induced entropy in tetraalkylammonium–urea DES systems: what can be learned from inelastic neutron scattering?Araújo, Catarina F. / Ribeiro-Claro, Paulo / Vaz, Pedro D. / Rudić, Svemir / Serrano, Rafael A. F. / Silva, Liliana P. / Coutinho, J. A. P. / Nolasco, Mariela M. et al. | 2024
- 5978
-
The effect of confinement on the phase behavior of propane in nanoporous media: an experimental study probing capillary condensation, evaporation, and hysteresis at varying pore sizes and temperaturesAlloush, Rami M. / Sharma, Keerti Vardhan / Piri, Mohammad et al. | 2024
- 5986
-
Soft X-ray absorption and fragmentation of tin-oxo cage photoresistsHaitjema, Jarich / Castellanos, Sonia / Lugier, Olivier / Bespalov, Ivan / Lindblad, Rebecka / Timm, Martin / Bülow, Christine / Zamudio-Bayer, Vicente / Lau, J. Tobia / von Issendorff, Bernd et al. | 2024
- 5999
-
Exploration of biochemical reactivity with a QM/MM growing string methodMcFarlane, Neil R. / Harvey, Jeremy N. et al. | 2024
- 6008
-
Excellent ratiometric two-photon fluorescent probes for hydrogen sulfide detection based on the fluorescence resonance energy transfer mechanismMa, Xue-Xue / Geng, Ming-Hui / Cheng, Xia-Yu / Zhang, Tong-Shu / Li, Zong-Liang / Zhao, Ke et al. | 2024
- 6022
-
Size-dependent linear and nonlinear optical responses of silicon clustersZhong, Quanjie et al. | 2024
- 6029
-
A direct Z-scheme BS/PtO2 van der Waals heterojunction for enhanced visible-light photocatalytic water splitting: a first-principles studyZhou, Bowei / Zhu, ZiTao / Sun, Zhengdong / Zhang, Meng / Wang, Xiao et al. | 2024
- 6037
-
Enhanced supercapacitor performance of porous carbon through tuning maceral composition proportion of coalZhao, Ruirui / Hao, Jian / Yang, Xiao / Zhang, Ruyi / Chi, Caixia / Zhang, Hui / Guo, Qingjie et al. | 2024
- 6049
-
Boron-based ternary MgTa2B6 cluster: a turning nanoclock with dynamic structural fluxionalityLiu, Fang-Lin / Guo, Jin-Chang / Zhai, Hua-Jin et al. | 2024
- 6058
-
Color-tunable stable quasi-2D hybrid metal halide perovskites: synthesis, characterization, and optical analysisNayab, Farva / Aamir, Muhammad / Khan, Muhammad Ejaz / Wali, Qamar / Sher, Muhammad / Khurshid, Hafsa / Akhtar, Javeed et al. | 2024
- 6068
-
Exploring potooxidative degradation pathways of harmol and harmalol alkaloids in water: effects of pH, excitation sources and atmospheric conditionsVillarruel, Fernando D. / Denofrio, M. Paula / de León, Tobías Schmidt / Erra-Balsells, Rosa / Wolcan, Ezequiel / García Einschlag, Fernando S. / Cabrerizo, Franco M. et al. | 2024
- 6080
-
Molecular dynamics simulation of the 3–15alkyphenol compatibilizer in highly toughened and robust polyamide 10,12/MWCNT compositesJin, Yuwei / Jalali, Amirjalal / Zhai, Xiaokun / Du, Youmei / Lu, Jing / Zhang, Ruiyan / Luo, Faliang et al. | 2024
- 6091
-
An active controllable wide-angle and ultra-wideband terahertz absorber/reflector based on VO2 metamaterialZhang, Yanyu / Hou, Bin / Yang, Yongjia / Song, Qianju / Yi, Zao / Zhou, Zigang et al. | 2024
- 6099
-
The influence of heteroatoms on the circularly polarized luminescence performance of [7]helicene derivatives: aromatic vs. non-aromatic five-membered ringsLiu, Yan / Ma, Zhiying / Su, Hang / Wei, Ran / Shen, Zhitao / Wang, Hua et al. | 2024
- 6107
-
Determination of pore edge tension from the kinetics of rupture of giant unilamellar vesicles using the Arrhenius equation: effects of sugar concentration, surface charge and cholesterolKaral, Mohammad Abu Sayem / Billah, Md. Masum / Ahamed, Md. Kabir et al. | 2024
- 6118
-
Keto–enol tautomerism of β-diketo molecules in the presence of graphitic materials through π–π stackingMaity, Sayantan / Khatri, Jaipriya / Kumar, Vijay / Dhar, Basab Bijayi et al. | 2024
- 6127
-
Types of noncovalent bonds within complexes of thiazole with CF4 and SiF4Scheiner, Steve / Amonov, Akhtam et al. | 2024
- 6138
-
First-principles study of lithium aluminosilicate glass scintillatorsGhardi, E. M. / Scrimshire, A. / Smith, R. / Bingham, P. A. / Middleburgh, S. C. / Lee, W. E. / Rushton, M. J. D. et al. | 2024
- 6148
-
Application of GaS nanotubes as efficient catalysts in photocatalytic hydrolysis: a first principles studyZhao, Huanyu / Zhu, Yingtao / Wang, Chao / Zhang, Yujiao / Zhang, Long et al. | 2024
- 6155
-
Identification of the interchromophore interaction in the electronic absorption and circular dichroism spectra of bis-phenanthrenesXu, Yuchuan / Huang, Xunkun / Wang, Yu-Chen / Zhao, Yi / Liang, WanZhen et al. | 2024
- 6164
-
Toward the search for new photosensitizers for DSSCs: theoretical study of both substituted Zn(ii) and Si(iv) phthalocyaninesZambrano-Angulo, Michael / Cárdenas-Jirón, Gloria et al. | 2024
- 6180
-
Exploring the interplay of liquid crystal orientation and spherical elastic shell deformation in spatial confinementLiu, You-Lu / Zhu, You-Liang / Li, Yan-Chun / Lu, Zhong-Yuan et al. | 2024
- 6189
-
Magnetic skyrmions and their manipulations in a 2D multiferroic CuCrP2Te6 monolayerLiu, Minghao / Wan, Tsz Lok / Dou, Kaiying / Zhang, Lei / Sun, Wei / Jiang, Jiawei / Ma, Yandong / Gu, Yuantong / Kou, Liangzhi et al. | 2024
- 6196
-
Dipole–multipole plasmonic coupling between gold nanorods and titanium nitride nanoparticles for enhanced photothermal conversionXi, Min / Xu, Chenyang / Zhong, Li / Liu, Cui / Li, Nian / Zhang, Shudong / Wang, Zhenyang et al. | 2024
- 6208
-
A metallic two-dimensional b-BS2 monolayer as a superior Na/K-ion battery anodeYang, Zhifang / Li, Wenliang / Zhang, Jingping et al. | 2024
- 6216
-
The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulationsKozdra, Melania / Brandell, Daniel / Araujo, C. Moyse / Mace, Amber et al. | 2024
- 6228
-
Two-dimensional Janus SbTeBr/SbSI heterostructures as multifunctional optoelectronic systems with efficient carrier separationLiu, Hong-yao / Yang, Huan / Zheng, Yujun et al. | 2024
- 6235
-
Cyclopentene ring effects in cyanine dyes: a handle to fine-tune photophysical propertiesP. Neme, Natália / Jansen, Thomas L. C. / Havenith, Remco W. A. et al. | 2024
- 6242
-
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor developmentSaha, Sudipta / Sajib, Deb Indronil / Alam, Md. Kawsar et al. | 2024
- 6256
-
Effect of atomic substitution and structure on thermal conductivity in monolayers H-MN and T-MN (M = B, Al, Ga)Zhang, Yulin / Gan, Siyu / Li, Jialu / Tian, Yi / Chen, Xihao / Su, Gehong / Hu, Yu / Wang, Ning et al. | 2024
- 6265
-
Early bird or night owl? Controlling the ultrafast photodynamics of triphenylamine substituted 2,2′:6′,2′′-terpyridineMaroń, Anna Maria / Cannelli, Oliviero / Socie, Etienne Christophe / Lodowski, Piotr / Oppermann, Malte / Machura, Barbara / Chergui, Majed et al. | 2024
- 6277
-
A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphorShafei, Rami / Strobel, Philipp Jean / Schmidt, Peter J. / Maganas, Dimitrio / Schnick, Wolfgang / Neese, Frank et al. | 2024
- 6292
-
Enhanced OER catalytic activity of single metal atoms supported by the pentagonal NiN2 monolayer: insight from density functional theory calculationsSun, Dong-Yin / Li, Long-Hui / Yuan, Guo-Tao / Ouyang, Yu-Lou / Tan, Rui / Yin, Wen-Jin / Wei, Xiao-Lin / Tang, Zhen-Kun et al. | 2024
- 6300
-
A low-cost machine learning framework for predicting drug–drug interactions based on fusion of multiple features and a parameter self-tuning strategyLiang, Zexiao / Lin, Canxin / Tan, Guoliang / Li, Jianzhong / He, Yan / Cai, Shuting et al. | 2024
- 6316
-
Improving the ionic conductivity of polymer electrolytes induced by ceramic nanowire fillers with abundant lithium vacanciesDing, Jianlong / Wang, Wenqiang / Zhang, Yifan / Mu, Hongchun / Cai, Xiaomin / Chang, Zhengyu / Wang, Gengchao et al. | 2024
- 6325
-
Chemical engineering of cationic distribution in spinel ferrite nanoparticles: the effect on the magnetic propertiesBaričić, Miran / Maltoni, Pierfrancesco / Barucca, Gianni / Yaacoub, Nader / Omelyanchik, Alexander / Canepa, Fabio / Mathieu, Roland / Peddis, Davide et al. | 2024
- 6335
-
Regulated stepwise ESDPT mechanism associated with chalcogen substitutions in BDIBD derivativesLiu, Chang / Zhao, Jinfeng / Chen, Jiahe / Wang, Mingwei / Hou, Mengmeng / Yang, Liang et al. | 2024
- 6345
-
Observation of the out-of-plane orbital antidamping-like torqueGong, Zeyang / Liu, Fu / Guo, Xinhong / Jiang, Changjun et al. | 2024
- 6351
-
Study of high-pressure thermophysical properties of orthocarbonate Sr3CO5 using deep learning molecular dynamics simulationsWang, Xin-Xuan / Song, Ting / Lei, Zhen-Shuai / Sun, Xiao-Wei / Tian, Jun-Hong / Liu, Zi-Jiang et al. | 2024
- 6362
-
Tunability of electronic properties in the 2D MoS2/α-tellurene/WS2 heterotrilayer via biaxial strain and electric fieldZhang, Wenli / Ma, Zhuang / Wang, Jing / Shao, Bin / Zuo, Xu et al. | 2024
- 6372
-
Additive-anchored thermoresponsive nanoscale self-assembly generation in normal and reverse Tetronics®Patel, Dhruvi / Vaswani, Payal / Ray, Debe / Bhatia, Dhiraj / Aswal, Vinod K. / Kuperkar, Ketan / Bahadur, Pratap et al. | 2024
- 6386
-
The accuracy limit of chemical shift predictions for species in aqueous solutionMaste, Stefan / Sharma, Bikramjit / Pongratz, Tim / Grabe, Bastian / Hiller, Wolf / Erlach, Markus Beck / Kremer, Werner / Kalbitzer, Hans Robert / Marx, Dominik / Kast, Stefan M. et al. | 2024
- 6396
-
Top-down design of high-performance V-based MBene anode for Li/Na-ion batteriesLi, Shaohan / Sun, Weiwei / Zhu, Tingwei / Wang, Siwei / Zhang, Jing / Yu, Jin / Zheng, Wei / Ying, Guobing / Sun, Litao / Geng, Huayun et al. | 2024
- 6410
-
A high loading nanocarrier for the 5-fluorouracil anticancer drug based on chloromethylated grapheneSafaiee, R. / Aminzadeh, H. / Sardarian, A. R. / Nasresfahani, Sh. / Sheikhi, M. H. et al. | 2024
- 6420
-
Designing thermally activated delayed fluorescence emitters with through-space charge transfer: a theoretical studySong, Jinhui / Lv, Xin / Gu, Junjing / Yam, ChiYung / Meng, Lingyi et al. | 2024
- 6429
-
Electrical tree properties of grafted polypropylene studied by electro-luminescence and free radical excitation analysisZhang, Yaru / Zhang, Wenjia / Hu, Shixun / Li, Juan / Wang, Mingti / Zhang, Qi / Yuan, Hao / Yang, Changlong / Li, Qi / He, Jinliang et al. | 2024
- 6436
-
Structural and thermodynamic characterization of allosteric transitions in human serum albumin with metadynamics simulationsFreire, Thales Souza / Zukerman-Schpector, Julio / Friedman, Ran / Caracelli, Ignez et al. | 2024
- 6448
-
Elucidating the chemical dynamics of the elementary reactions of the 1-propynyl radical (CH3CC; X2A1) with 2-methylpropene ((CH3)2CCH2; X1A1)Medvedkov, Iakov A. / Nikolayev, Anatoliy A. / Yang, Zhenghai / Goettl, Shane J. / Mebel, Alexander M. / Kaiser, Ralf I. et al. | 2024
- 6459
-
Back cover| 2024