Works about TIME-dependent density functional theory

Results: 929

Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100451

By:

Dwivedi, Apoorva;
Narayan, Vijay;
Singh, Vijay;
Singh, Vinod Kumar;
Pandey, Anoop Kumar

Publication type:

Article

Investigation of γ‐irradiation dependent structural properties of LLM‐105 by ultraviolet‐visible diffuse reflectance spectroscopy.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 11, p. 1, doi. 10.1002/prep.202300069

By:

Xiao, Qian;
Sui, Heliang;
Wang, Jingkai;
Ju, Xin

Publication type:

Article

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 20, p. 1, doi. 10.1002/chem.202304206

By:

Banerjee, Moumita;
Anoop, Anakuthil

Publication type:

Article

Oxidation‐state sensitive light‐induced dynamics of Ruthenium‐4H‐Imidazole complexes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303079

By:

Zedler, Linda;
Kupfer, Stephan;
Schmidt, Heiner;
Dietzek‐Ivanšić, Benjamin

Publication type:

Article

Prediction of Strong Solvatochromism in a Molecular Photocatalyst.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643

By:

Putra, Miftahussurur Hamidi;
Bagemihl, Benedikt;
Rau, Sven;
Groß, Axel

Publication type:

Article

2,4,5,7‐Tetranitrofluorenone Oximate for the Naked‐Eye Detection of H‐Bond Donors and the Chiroptical Sensing of Enantiopure Reagents.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302169

By:

Pál, Dávid;
Besnard, Céline;
de Aguirre, Adiran;
Poblador‐Bahamonde, Amalia I.;
Pescitelli, Gennaro;
Lacour, Jérôme

Publication type:

Article

Excited‐State Proton Transfer in Luminescent Dyes: From Theoretical Insight to Experimental Evidence.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301540

By:

Fontes, Luís F. B.;
Rocha, João;
Silva, Artur M. S.;
Guieu, Samuel

Publication type:

Article

Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501

By:

Lee, Seokwon;
Wang, Yuying;
Dutta, Ranjan;
Lee, Chang‐Hee;
Sessler, Jonathan L.;
Kim, Dongho

Publication type:

Article

Nanolobatone A, An Unprecedented Diterpenoid and Related New Casbanoids from the Hainan Soft Coral Sinularia nanolobata.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202300055

By:

Liu, Jiao;
Li, Song‐Wei;
Zhao, Qing‐Min;
Zhang, Zai‐Yong;
Yao, Li‐Gong;
Gu, Yu‐Cheng;
Lan, Le‐Fu;
Guo, Yue‐Wei

Publication type:

Article

Structurally Diverse Diterpenoids from the Sanya Bay Nudibranch Hexabranchus sanguineus and Its Sponge‐Prey Chelonaplysilla sp.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203858

By:

Shen, Shou‐Mao;
Li, Song‐Wei;
Su, Ming‐Zhi;
Yao, Li‐Gong;
Appendino, Giovanni;
Guo, Yue‐Wei

Publication type:

Article

Experimentally Calibrated Computational Prediction Enables Accurate Fine‐Tuning of Near‐Infrared Rhodamines for Multiplexing.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202861

By:

DiMeglio, David;
Zhou, Xinqi;
Wirth, Tatiana;
Brøndsted, Frederik;
Lesiak, Lauren;
Fang, Yuan;
Shadmehr, Mehrdad;
Stains, Cliff I.

Publication type:

Article

Understanding of Photo‐Induced Reversible Rearrangement from Borepin to Borirane.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 53, p. 1, doi. 10.1002/chem.202201360

By:

Zhu, Hong‐Yang;
Li, Quan‐Song

Publication type:

Article

A Unique Family of Rigid Analogues of the GFP Chromophore with Tunable Two-Photon Action Cross-Sections for Biological Imaging.

Published in:

Angewandte Chemie, 2013, v. 125, n. 38, p. 10202, doi. 10.1002/ange.201303179

By:

Yuan, Lin;
Lin, Weiying;
Chen, Hua;
Zhu, Sasa;
He, Longwei

Publication type:

Article

Ultrafast Hopping from Band to Band: Assigning Infrared Spectra based on Vibrational Energy Transfer.

Published in:

Angewandte Chemie, 2013, v. 125, n. 24, p. 6334, doi. 10.1002/ange.201209916

By:

Müller ‐ Werkmeister, Henrike M.;
Li, Yun ‐ Liang;
Lerch, Eliza ‐ Beth W.;
Bigourd, Damien;
Bredenbeck, Jens

Publication type:

Article

Preface: to the special issue: photochemistry and electrochemistry of natural and artificial photosynthesis.

Published in:

2022

By:

Moore, Gary F.;
Young, Elizabeth

Publication type:

Editorial

The ligand-to-metal charge transfer excited state of [Re(dmpe)<sub>3</sub>]<sup>2+</sup>.

Published in:

Photosynthesis Research, 2022, v. 151, n. 2, p. 155, doi. 10.1007/s11120-021-00859-7

By:

Rodriguez, Tayliz M.;
Deegbey, Mawuli;
Jakubikova, Elena;
Dempsey, Jillian L.

Publication type:

Article

TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 29, p. 22913, doi. 10.1007/s10854-022-09060-5

By:

Aljaafreh, Mamduh J.;
Osman, M. M.;
Prasad, Saradh;
AlSalhi, Mohamad S.;
Aldaghri, Osamah;
Tarawneh, Mou'ad A.

Publication type:

Article

ST-segment category at acute presentation is associated with the time course of coronary artery disease progression in patients with acute coronary syndromes.

Published in:

Heart & Vessels, 2017, v. 32, n. 6, p. 644, doi. 10.1007/s00380-016-0917-8

By:

Nakachi, Tatsuya;
Kosuge, Masami;
Iinuma, Naoki;
Kirigaya, Hidekuni;
Kato, Shingo;
Fukui, Kazuki;
Kimura, Kazuo

Publication type:

Article

Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03169-y

By:

Ren, Xinqi;
Yin, Shiwei

Publication type:

Article

Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03152-7

By:

Ahmed, Reshad Bushra;
Chala, Gudisa Hailu

Publication type:

Article

Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03054-0

By:

Zhang, Zhengyi;
Fang, Hua

Publication type:

Article

Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03028-2

By:

Xing, Haowen;
Xue, Bo;
Zhu, Shengbo;
Su, Kehe

Publication type:

Article

Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03005-9

By:

Ben Amor, Nadia;
Konate, Salimata;
Simon, Aude

Publication type:

Article

Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02950-1

By:

Taharchaouche, Djamel;
Latelli, Nadjia;
Merouani, Hafida;
Wahiba, Boussebbat;
Mechehoud, Naima;
Ouddai, Nadia;
Morell, Christophe;
Merzoud, Lynda;
Chermette, Henry

Publication type:

Article

Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 12, p. 1, doi. 10.1007/s00214-022-02937-y

By:

Seth, Ritu;
Jose, D. Amilan;
Yadav, Santosh Kumar;
Kumar, Rajneesh;
Singh, Ajeet

Publication type:

Article

The fluorescence mechanism of a probe based on benzothiazole group to detect HClO.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02919-0

By:

Dai, Meng;
Zhang, Peng;
Tang, Zhe;
Liu, Xiumin;
Wang, Yi;
Fei, Xu;
Tian, Jing

Publication type:

Article

Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 9, p. 1, doi. 10.1007/s00214-022-02903-8

By:

Belguidoum, Karima;
Boulmokh, Yamina;
Hamamdia, Fatima Zahra;
Madi, Fatiha;
Nouar, Leila;
Amira-Guebailia, Habiba

Publication type:

Article

Elaborating the mechanism of a highly selective fluorescent 'turn-on' probe to detect the group IIIA ions: a detailed time-dependent density functional theory study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02892-8

By:

Liu, Xiumin;
Zhang, Hengwei;
Zhang, Yichi;
Wang, Yi

Publication type:

Article

Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02866-w

By:

Prioli, Salvatore;
Wüstner, Daniel;
Kongsted, Jacob

Publication type:

Article

Charge transfer excitations and constrained density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02860-8

By:

Carmona-Espíndola, Javier;
Gázquez, José L.

Publication type:

Article

Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02855-5

By:

Fazl-Ur-Rahman, Kashifa;
Govindachar, Divya Maldepalli;
Periyasamy, Ganga

Publication type:

Article

A global analysis of excited states: the global transition contribution grids.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02854-6

By:

Morgillo, C.;
Korsaye, F.-A.;
Ottochian, A.;
Adamo, C.;
Ciofini, I.

Publication type:

Article

Reliability and performances of real-time time-dependent auxiliary density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02819-9

By:

Tandiana, Rika;
Clavaguéra, Carine;
Hasnaoui, Karim;
Pedroza-Montero, Jesús Naín;
de la Lande, Aurélien

Publication type:

Article

Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02808-y

By:

Kostjukova, Lyudmila O.;
Leontieva, Svetlana V.;
Kostjukov, Victor V.

Publication type:

Article

Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02697-7

By:

Chadwick, Rebecca J.;
Wickham, Katherine;
Besley, Nicholas A.

Publication type:

Article

Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02690-0

By:

Gajalakshmi, Duraikannu;
Tamilmani, Venkatachalam

Publication type:

Article

A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02647-3

By:

Chopra, Siddheshwar;
Lu, Tian

Publication type:

Article

Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02623-x

By:

Janprapa, Nuttaporn;
Vchirawongkwin, Viwat;
Kritayakornupong, Chinapong

Publication type:

Article

DFT/TDDFT investigation on the structural and optical properties of Au13L clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02587-y

By:

Machado, Edna S.;
Rodrigues, Nailton M.;
Costa Júnior, Nivan B.;
Felicíssimo, Viviane C.

Publication type:

Article

Theoretical research on the photophysical properties of two series of iridium(III) complexes with β-ketoiminate and N,N′-diisopropylbenzamidinate ancillary ligands.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2572-5

By:

Gao, Jing;
Li, Xin;
Han, Deming;
Li, Jiawei;
Shang, Xiaohong

Publication type:

Article

DFT/TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines: fluorescence sensing mechanism and roles of weak interactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2520-4

By:

Ma, Yinhua;
Feng, Liqiang;
Liu, Jianyong;
Yang, Yanqiang;
Chu, Tianshu

Publication type:

Article

Excited state intramolecular proton transfer via different size of hydrogen bond ring: a theoretical insight.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 12, p. N.PAG, doi. 10.1007/s00214-019-2512-4

By:

Ni, Mei;
Su, Shenyang;
Fang, Hua

Publication type:

Article

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2496-0

By:

Gallegos, Miguel;
Gil-Guerrero, Sara;
Fernández-Alarcón, A.;
Bouzas-Ramos, Diego;
Martín, Judith;
Concellón, Carmen;
del Amo, Vicente;
Costa, J. M.;
Mendoza-Meroño, R.;
García-Granda, S.;
Martín Pendás, Ángel;
Costales, Aurora

Publication type:

Article

A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2488-0

By:

Tasheh, Numbonui Stanley;
Nkungli, Nyiang Kennet;
Ghogomu, Julius Numbonui

Publication type:

Article

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9

By:

Francés-Monerris, Antonio;
Gros, Philippe C.;
Pastore, Mariachiara;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

Time-dependent reliability analysis with joint upcrossing rates.

Published in:

Structural & Multidisciplinary Optimization, 2013, v. 48, n. 5, p. 893, doi. 10.1007/s00158-013-0937-2

By:

Hu, Zhen;
Du, Xiaoping

Publication type:

Article

Structure and Optical Properties of High-Energy Nitrogen Clusters and Dimers on their Basis.

Published in:

Russian Physics Journal, 2023, v. 65, n. 12, p. 2109, doi. 10.1007/s11182-023-02879-3

By:

Merinov, V. B.

Publication type:

Article

Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1'-bipyrrole as dye-sensitized solar cell sensitizers.

Published in:

ChemPhysMater, 2024, v. 3, n. 4, p. 440, doi. 10.1016/j.chphma.2024.06.008

By:

Ouachekradi, Mohammed;
Elkabous, Mohammed;
Karzazi, Yasser

Publication type:

Article

Mechanistic study of TPE-Ph COF for fluorescent ammonia detection.

Published in:

Journal of Molecular Science, 2024, v. 40, n. 4, p. 363, doi. 10.13563/j.cnki.jmolsci.2024.04.004

By:

LUO Na;
LI Hongjiang;
CUI Yingna;
HAO Ce;
LI Shenmin

Publication type:

Article

Theoretical studies on the structures and optical properties of mono-phosphorus-substituted porphyrin/corrole compounds.

Published in:

Journal of Molecular Science, 2024, v. 40, n. 4, p. 332, doi. 10.13563/j.cnki.jmolsci.2024.04.031

By:

CAO Hongyu;
TONG Haocong;
TANG Qian;
WANG Lihao;
ZHENG Xuefang

Publication type:

Article