Works matching DE "REORGANIZATION energy"

Results: 177

The Energetics of Electron Transfer in Redox‐DNA Layers Mimics That of Redox Proteins.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 33, p. 1, doi. 10.1002/chem.202500838

By:

Zheng, Zhiyong;
Grall, Simon;
Kim, Soo Hyeon;
Chovin, Arnaud;
Clement, Nicolas;
Demaille, Christophe

Publication type:

Article

Enhancing Power Conversion Efficiency Above 17% Through End-group Engineering of thieno[3,2-b]thiophene and 2,4,6-triisopropylphenyl-based Nonfused-ring Electron Acceptors for Organic Photovoltaics: A DFT Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 9, p. 1265, doi. 10.1142/S2737416525500206

By:

Farooq, Afsa;
Khan, Muhammad Usman;
Idrees, Munazza;
Abdelbacki, Ashraf M. M.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Annelated vs. non-annelated hopping sites in periodically twisted molecular wires.

Published in:

Bulletin of the Chemical Society of Japan, 2025, v. 98, n. 1, p. 1, doi. 10.1093/bulcsj/uoae146

By:

Asakawa, Ryo;
Yokoyama, Soichi;
Yamada, Ryo;
Ohto, Tatsuhiko;
Tada, Hirokazu;
Ie, Yutaka

Publication type:

Article

The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302457

By:

Timoshkin, Alexey Y.

Publication type:

Article

Highly Efficient Luminescence from a Red Thermally Activated Delayed Fluorescence Emitter with Flexible Conformation of Ancillary Groups.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 56, p. 1, doi. 10.1002/chem.202301921

By:

Jin, Yu‐Xin;
Chen, Zi‐Qi;
Zhang, Kai;
Yang, Chen‐Zong;
Pan, Ze‐Hui;
Ding, Lei;
Sun, Yan‐Qiu;
Wang, Chuan‐Kui;
Fung, Man‐Keung;
Fan, Jian

Publication type:

Article

Stable Spiro‐Fused Diarylaminyl Radicals: A New Type of a Neutral Mixed‐Valence System.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 43, p. 1, doi. 10.1002/chem.202301250

By:

Sentyurin, Vyacheslav V.;
Levitskiy, Oleg A.;
Bogdanov, Alexey V.;
Yankova, Tatiana S.;
Dorofeev, Sergey G.;
Lyssenko, Konstantin A.;
Gontcharenko, Victoria E.;
Magdesieva, Tatiana V.

Publication type:

Article

Orbital Nature of Carboionic Monoradicals Made from Diradicals.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300388

By:

Valdivia, Abel Cardenas;
Dai, Yasi;
Rambaldi, Filippo;
Barker, Joshua E.;
Dressler, Justin J.;
Zhou, Zheng;
Zhu, Yikun;
Wei, Zheng;
Petrukhina, Marina A.;
Haley, Michael M.;
Negri, Fabrizia;
Casado, Juan

Publication type:

Article

Molecular Design of A−D−A Electron Acceptors Towards Low Energy Loss for Organic Solar Cells.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202203356

By:

Guo, Yuan;
Zhu, Lingyun;
Duan, Ruihong;
Han, Guangchao;
Yi, Yuanping

Publication type:

Article

Robust Spirobifluorene Core Based Hole Transporters with High Mobility for Long‐Life Green Phosphorescent Organic Light‐Emitting Devices.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 1, p. 1, doi. 10.1002/chem.202202636

By:

Nagamura, Natsuo;
Sasabe, Hisahiro;
Sato, Hiroki;
Ito, Nozomi;
Abe, Shoki;
Sukegawa, Yoshihito;
Yokoyama, Daisuke;
Kaji, Hironori;
Kido, Junji

Publication type:

Article

Controlling Electronic Events Through Rational Structural Design in Subphthalocyanine–Corrole Dyads: Synthesis, Characterization, and Photophysical Properties.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 60, p. 1, doi. 10.1002/chem.202201552

By:

Mariñas, Víctor;
Platzer, Benedikt;
Labella, Jorge;
Caroleo, Fabrizio;
Nardis, Sara;
Paolesse, Roberto;
Guldi, Dirk M.;
Torres, Tomás

Publication type:

Article

Synthesis of Intramolecular P/Al‐Based Frustrated Lewis Pairs via Aluminum‐Tin‐Exchange and their Reactivity toward CO<sub>2</sub>.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200404

By:

Federmann, Patrick;
Müller, Robert;
Beckmann, Fabian;
Lau, Caroline;
Cula, Beatrice;
Kaupp, Martin;
Limberg, Christian

Publication type:

Article

NIR‐II Fluorescent Brightness Promoted by "Ring Fusion" for the Detection of Intestinal Inflammation.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 51, p. 13085, doi. 10.1002/chem.202101767

By:

Li, Yaxi;
Zha, Menglei;
Yang, Guang;
Wang, Shuxian;
Ni, Jen‐Shyang;
Li, Kai

Publication type:

Article

Symmetry Effects in Photoinduced Electron Transfer in Chlorin‐Quinone Dyads: Adiabatic Suppression in the Marcus Inverted Region.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 71, p. 17120, doi. 10.1002/chem.202002736

By:

Abel, Yvonne;
Vlassiouk, Ivan;
Lork, Enno;
Smirnov, Sergei;
Talipov, Marat R.;
Montforts, Franz‐Peter

Publication type:

Article

Di‐ and Tetracyano‐Substituted Pyrene‐Fused Pyrazaacenes: Aggregation in the Solid State.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 50, p. 11634, doi. 10.1002/chem.202002382

By:

Ueberricke, Lucas;
Ciubotaru, Ioana;
Ghalami, Farhad;
Mildner, Felix;
Rominger, Frank;
Elstner, Marcus;
Mastalerz, Michael

Publication type:

Article

On destabilization of the Fenna-Matthews-Olson complex of Chlorobaculum tepidum.

Published in:

Photosynthesis Research, 2014, v. 120, n. 3, p. 323, doi. 10.1007/s11120-014-9990-y

By:

Kell, Adam;
Acharya, Khem;
Blankenship, Robert;
Jankowiak, Ryszard

Publication type:

Article

The use of calculated reorganization energies in experimental electrochemical kinetics.

Published in:

Journal of Solid State Electrochemistry, 2013, v. 17, n. 12, p. 3027, doi. 10.1007/s10008-013-2163-7

By:

Buda, Mihai

Publication type:

Article

Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach.

Published in:

International Journal of Energy Research, 2022, v. 46, n. 10, p. 13393, doi. 10.1002/er.8049

By:

Siddique, Sabir Ali;
Altaf, Sadia;
Ahmed, Ejaz;
Naveed, Sabiha;
Siddique, Muhammad Bilal Ahmed;
Hussain, Riaz;
Liu, Xin;
Rauf, Abdul;
Arshad, Muhammad

Publication type:

Article

Role of edge nitrogen doping in nonradiative decay dynamics of graphene quantum dots: a Fermi's golden rule analysis.

Published in:

Applied Nanoscience, 2021, v. 11, n. 12, p. 2837, doi. 10.1007/s13204-021-02239-y

By:

Cui, Peng;
Xue, Yuan

Publication type:

Article

The impact of functionalization of organic semiconductors by electron donating groups on the reorganization energy.

Published in:

European Physical Journal D (EPJ D), 2019, v. 73, n. 6, p. N.PAG, doi. 10.1140/epjd/e2019-100020-1

By:

Oshi, Rowa;
Abdalla, Sahar;
Springborg, Michael

Publication type:

Article

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study.

Published in:

Advances in Materials Science & Engineering, 2023, p. 1, doi. 10.1155/2023/6588603

By:

Tedjeuguim, Charly Tsapi;
Tasheh, Stanley Numbonui;
Julius Numbonui, Ghogomu

Publication type:

Article

Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 7, p. 3314, doi. 10.3390/ijms26073314

By:

Irshad, Zobia;
Hussain, Muzammil;
Hussain, Riaz;
Adnan, Muhammad

Publication type:

Article

What Are We Missing by Not Measuring the Net Charge of Proteins?

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 32, p. 7581, doi. 10.1002/chem.201900178

By:

Zahler, Collin T.;
Shaw, Bryan F.

Publication type:

Article

Direct Determination of Electron-Transfer Properties of Dicopper-Bound Reduced Dioxygen Species by a Cryo-Spectroelectrochemical Approach.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 72, p. 18314, doi. 10.1002/chem.201705066

By:

López, Isidoro;
Cao, Rui;
Quist, David A.;
Karlin, Kenneth D.;
Le Poul, Nicolas

Publication type:

Article

Optoelectronic and anti-cancerous activity of Indole-7-carboxaldehyde.

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 1, p. 1, doi. 10.1007/s11082-024-08002-1

By:

Lakhera, Shradha;
Rana, Meenakshi;
Dhuliya, Vivek;
Chowdhury, Papia

Publication type:

Article

Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride.

Published in:

Optical & Quantum Electronics, 2024, v. 56, n. 8, p. 1, doi. 10.1007/s11082-024-07294-7

By:

Sarıkaya, Ebru Karakaş;
Ekincioğlu, Yavuz;
Bahçeli, Semiha;
Dereli, Ömer

Publication type:

Article

End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells.

Published in:

Optical & Quantum Electronics, 2024, v. 56, n. 8, p. 1, doi. 10.1007/s11082-024-07196-8

By:

Anwar, Muniba;
Sharafat, Raheela;
Ans, Muhammad;
Iqbal, Javed

Publication type:

Article

Exploring the impact of tailored π-linkers on perovskite solar cell efficiency: a computational study in triphenylamine-based hole transport material design.

Published in:

Optical & Quantum Electronics, 2024, v. 56, n. 6, p. 1, doi. 10.1007/s11082-024-06902-w

By:

Singh, Riya;
Sharma, Kamakshi;
Elavarasi, S. Begam;
Guin, Mridula

Publication type:

Article

Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs.

Published in:

Optical & Quantum Electronics, 2024, v. 56, n. 6, p. 1, doi. 10.1007/s11082-024-06802-z

By:

Fareed, Ghulam;
Hussain, Riaz;
Haider, Muhammad Durair Sajjad;
Kanwal, Noureen;
Hussain, Ajaz;
Imran, Muhammad;
Ayub, Khurshid;
Assiri, Mohammed A.

Publication type:

Article

DFT and TD-DFT studies of 1,3,5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells.

Published in:

Optical & Quantum Electronics, 2022, v. 54, n. 6, p. 1, doi. 10.1007/s11082-022-03776-8

By:

Babu, Numbury Surendra;
Riwa, Irene Octavian

Publication type:

Article

Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation.

Published in:

Optical & Quantum Electronics, 2021, v. 53, n. 5, p. 1, doi. 10.1007/s11082-021-02947-3

By:

Asawamongkolsiri, Sutida;
Janprapa, Nuttaporn;
Vchirawongkwin, Viwat;
Kritayakornupong, Chinapong

Publication type:

Article

On an inequality of Marcus.

Published in:

Mathematical Notes, 2015, v. 97, n. 3/4, p. 644, doi. 10.1134/S0001434615030360

By:

Lin, M.

Publication type:

Article

Theoretical Study of Substitution Effects on Reorganization Energy in Indeno[1,2-b]fluorene-6,12-dione-Based Molecular Semiconductors.

Published in:

Adiyaman University Journal of Science & Technology / Adıyaman Üniversitesi Fen Bilimleri Dergisi, 2024, v. 14, n. 2, p. 90, doi. 10.37094/adyujsci.1564147

By:

ÖZDEMİR, Resul

Publication type:

Article

Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99254-4

By:

Khalid, Muhammad;
Khan, Muhammad Usman;
-Razia, Eisha-tul;
Shafiq, Zahid;
Alam, Mohammed Mujahid;
Imran, Muhammad;
Akram, Muhammad Safwan

Publication type:

Article

Role of Electronic and Steric Effects on Ruthenium Catalysts with Bulky NHC Ligands and Relationship with the Z-Selectivity in Olefin Metathesis.

Published in:

Catalysts (2073-4344), 2023, v. 13, n. 9, p. 1305, doi. 10.3390/catal13091305

By:

Diaz-González, Valentina;
Paredes-Gil, Katherine

Publication type:

Article

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30308-5

By:

Giannini, Samuele;
Peng, Wei-Tao;
Cupellini, Lorenzo;
Padula, Daniele;
Carof, Antoine;
Blumberger, Jochen

Publication type:

Article

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-29621-w

By:

Ullah, Arif;
Dral, Pavlo O.

Publication type:

Article

Solvation Barrier Remodeling‐Dictated Fast‐Kinetics Top–Down Zn Stripping/Plating in Water‐Lean Organic Electrolytes.

Published in:

Advanced Energy Materials, 2024, v. 14, n. 35, p. 1, doi. 10.1002/aenm.202401706

By:

Feng, Zhenfeng;
Tang, Yongchao;
Wei, Yue;
Liu, Guigui;
Li, Hongqing;
Yan, Jianping;
Qi, Jintu;
Liu, Xiaoqing;
Wen, Zhipeng;
Ye, Minghui;
Zhang, Yufei;
Li, Cheng Chao

Publication type:

Article

Multi‐Selenophene Strategy Enables Dimeric Acceptors‐Based Organic Solar Cells with over 18.5% Efficiency.

Published in:

Advanced Energy Materials, 2024, v. 14, n. 30, p. 1, doi. 10.1002/aenm.202400938

By:

Bai, Yuyang;
Chen, Tianqi;
Ji, Xinyi;
Wang, Jiaying;
Zhao, Wenkai;
Yuan, Shaohui;
Zhang, Yunxin;
Long, Guankui;
Zhang, Zhe;
Wan, Xiangjian;
Kan, Bin;
Chen, Yongsheng

Publication type:

Article

Static and Dynamic Disorder of Charge Transfer States Probed by Optical Spectroscopy.

Published in:

Advanced Energy Materials, 2022, v. 12, n. 15, p. 1, doi. 10.1002/aenm.202103063

By:

Kahle, Frank‐Julian;
Rudnick, Alexander;
Wedler, Stefan;
Saxena, Rishabh;
Ammenhäuser, Robin;
Scherf, Ullrich;
Bagnich, Sergey;
Bässler, Heinz;
Köhler, Anna

Publication type:

Article

Theoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies.

Published in:

Chinese Journal of Chemistry, 2019, v. 37, n. 9, p. 915, doi. 10.1002/cjoc.201900229

By:

Yang, Lei;
Yin, Cheng‐Zhu;
Ali, Mohamad Akbar;
Dong, Chao‐Yang;
Xie, Xin‐Miao;
Wu, Xiang‐Ping;
Mao, Jie;
Wang, Yong‐Xia;
Yu, Yang;
Xie, Ling‐Hai;
Bian, Lin‐Yi;
Bao, Jian‐Min;
Ran, Xue‐Qin;
Huang, Wei

Publication type:

Article

Effect of metalation on some graphene nanoribbons for potential application as donor in organic photovoltaic cells.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 24, p. 21923, doi. 10.1007/s10854-020-04696-7

By:

Mainimo, E.;
Ejuh, G. W.;
Ndjaka, J. M. B.

Publication type:

Article

Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2017, v. 22, n. 4, p. 615, doi. 10.1007/s00775-017-1455-2

By:

Paltrinieri, Licia;
Rocco, Giulia;
Battistuzzi, Gianantonio;
Borsari, Marco;
Sola, Marco;
Ranieri, Antonio;
Zanetti-Polzi, Laura;
Daidone, Isabella;
Bortolotti, Carlo

Publication type:

Article

Density Functional Theory Simulation of Optical and Photovoltaic Properties of DRTB-T Donor-Based Organic Solar Cells.

Published in:

International Journal of Energy Research, 2023, p. 1, doi. 10.1155/2023/6696446

By:

Setsoafia, Daniel Dodzi Yao;
Ram, Kiran Sreedhar;
Mehdizadeh-Rad, Hooman;
Ompong, David;
Singh, Jai

Publication type:

Article

Paradoxical Activation in the Cerebellum During Language fMRI in Patients with Brain Tumors: Possible Explanations Based on Neurovascular Uncoupling and Functional Reorganization.

Published in:

Cerebellum, 2018, v. 17, n. 3, p. 286, doi. 10.1007/s12311-017-0902-5

By:

Cho, Nicholas S.;
Peck, Kyung K.;
Zhang, Zhigang;
Holodny, Andrei I.

Publication type:

Article

Understanding H-aggregates crystallization induced emissive behavior: insights from theory.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39605-5

By:

Li, Huixue;
Lv, Lingling;
Yuan, Kun;
Pan, Sujuan;
Li, Zhifeng

Publication type:

Article

A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38078-4

By:

Liu, Meihui;
Han, Xiao;
Chen, Hao;
Peng, Qian;
Huang, Hui

Publication type:

Article

Understanding the effect of terminal electron-deficient group on the performance of small molecule acceptor in organic solar cells.

Published in:

Journal of Ultra Chemistry (Chemistry, Chemical Sciences Chemical Engineering), 2019, v. 15, n. 6, p. 54

By:

MAHMOOD, ASIF

Publication type:

Article

Theoretical design and prediction of novel fluorene-based non-fullerene acceptors for environmentally friendly organic solar cell.

Published in:

Arabian Journal of Chemistry, 2023, v. 16, n. 1, p. N.PAG, doi. 10.1016/j.arabjc.2022.104374

By:

Usman Khan, Muhammad;
Hussain, Riaz;
Yaqoob, Junaid;
Fayyaz ur Rehman, Muhammad;
Adnan Asghar, Muhammad;
Demir Kanmazalp, Sibel;
Assiri, Mohammed A.;
Imran, Muhammad;
Lu, Changrui;
Safwan Akram, Muhammad

Publication type:

Article

Structural, Electronic, and Thermochemical Preference for Multi‐PCET Reactivity of Ruthenium(II)‐Amine and Ruthenium(IV)‐Amido Complexes.

Published in:

European Journal of Inorganic Chemistry, 2021, v. 2021, n. 39, p. 4066, doi. 10.1002/ejic.202100604

By:

Cattaneo, Mauricio;
Parada, Giovanny A.;
Tenderholt, Adam L.;
Kaminsky, Werner;
Mayer, James M.

Publication type:

Article

Reorganization energy in electron transport through semiconductor quantum dots.

Published in:

European Physical Journal: Special Topics, 2021, v. 230, n. 4, p. 837, doi. 10.1140/epjs/s11734-021-00073-5

By:

Mourokh, L.

Publication type:

Article