Works matching DE "ELECTRONIC spectra"

Results: 767

Manifestations of Conformational Defects in Electronic Spectra of Polysilanes - a Theoretical Study.

Published in:

Macromolecular Symposia, 2014, v. 339, n. 1, p. 100, doi. 10.1002/masy.201300143

By:

Hanulikova, Barbora;
Kuritka, Ivo

Publication type:

Article

Straightforward Synthesis of Pentagon‐Embedded Expanded [11]Helicenes for Radiative Cooling Property.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 3, p. 1, doi. 10.1002/chem.202302893

By:

Ji, Bingliang;
Qi, Zewei;
Ye, Tongtong;
Li, Shuangxuan;
Shi, Yanwei;
Cui, Shuang;
Xiao, Jinchong

Publication type:

Article

Isolated Dimers Versus Solid‐State Dimers of N‐Heteropolycycles: Matrix‐Isolation Spectroscopy in Concert with Quantum Chemistry.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302296

By:

Germer, Stefan;
Bauer, Marco;
Hübner, Olaf;
Marten, Ramona;
Dreuw, Andreas;
Himmel, Hans‐Jörg

Publication type:

Article

Synthesis and Properties of Rubicene‐Based Aromatic π‐Conjugated Compounds as Five‐Membered Ring Embedded Planar Nanographenes.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202301346

By:

Toyota, Shinji;
Ban, Sayaka;
Hara, Muneyasu;
Kawamura, Masahiko;
Ikeda, Hiroshi;
Tsurumaki, Eiji

Publication type:

Article

Acene Size‐Dependent Transition of The Radical Centers From the Metal to The Acene Parts In Monocationic Dinuclear (Diethynylacene)diyl Complexes.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 55, p. 1, doi. 10.1002/chem.202201358

By:

Tanaka, Yuya;
Kawano, Reo;
Akita, Munetaka

Publication type:

Article

Effect of disorder and polarization sequences on two-dimensional spectra of light-harvesting complexes.

Published in:

Photosynthesis Research, 2020, v. 144, n. 2, p. 147, doi. 10.1007/s11120-019-00699-6

By:

Kramer, Tobias;
Rodríguez, Mirta

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

Study of photocatalytic properties of clay intercalated semiconductor composite material of guanidinium tetrachloroferrate for oxidative degradation of model dye in sunlight.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 5, p. 2461, doi. 10.1007/s10854-021-07454-5

By:

Boruah, Kabita;
Bora, Debanga Bhusan;
Saikia, Susmita;
Borah, Ruli

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

Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02952-z

By:

Sarkar, Soumyajit

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

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

Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02635-7

By:

Kubas, Adam

Publication type:

Article

Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2566-3

By:

Moura, Silio Lima;
Fernandes, Gabriel Freire Sanzovo;
Machado, Francisco Bolivar Correto;
Ferrão, Luiz Fernando Araujo

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

Ultraviolet spectroscopy of pressurized and supercritical carbon dioxide.

Published in:

Communications Chemistry, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42004-021-00516-z

By:

Marin, Timothy W.;
Janik, Ireneusz

Publication type:

Article

Synthesis of Aromatic Conjugated Main Chain Azobenzene Polymers and Their Properties.

Published in:

Celal Bayar University Journal of Science, 2019, v. 15, n. 4, p. 329, doi. 10.18466/cbayarfbe.446974

By:

Bilen, Zeynep;
Budak, Erhan;
Bayazit, Mustafa Kemal;
Özarslan, Özdemir

Publication type:

Article

اثر ميدان مغناطيسى عمودي بر خواص الكترونى و ترابردي تاتو توارهاي سيليسين لبه دسته مبلى

Published in:

Advanced Materials in Engineering, 2023, v. 42, n. 2, p. 41

By:

رضا كلامى;
سيد احمد كتابى

Publication type:

Article

Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3601, doi. 10.1080/10406638.2023.2237629

By:

Abdel-Kader, Nora S.;
Abdel-Latif, Samir A.;
El-Ansary, Aida L.;
Hemeda, Mahmoud A.

Publication type:

Article

Spectroscopic Characterization, Quantum Chemical and Molecular Docking Studies on 1-Chloroanthraquinone: A Novel Oral Squamous Cell Carcinoma Drug.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 1816, doi. 10.1080/10406638.2023.2209249

By:

Valarmathi, T.;
Premkumar, R.;
James Jebaseelan Samuel, E.;
Benial, A. Milton Franklin

Publication type:

Article

Synthesis, Characterization and Antibacterial Investigation of Mononuclear Copper (II) Complexes of Amine-phenolate Based Ligands.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 1, p. 162, doi. 10.1080/10406638.2023.2169720

By:

Jindal, Ambika;
Kapoor, Sumeet;
Verma, Indresh;
Raju, Anish;
Arora, Himanshu;
Tyagi, Priyanka

Publication type:

Article

Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 8599, doi. 10.1080/10406638.2022.2150655

By:

Fatima, Aysha;
Ali, Akram;
Rajan, Ramya;
Verma, Indresh;
Muthu, S.;
Siddiqui, Nazia;
Garg, Pankaj;
Javed, Saleem

Publication type:

Article

Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 7200, doi. 10.1080/10406638.2022.2130376

By:

Srishailam, K.;
Ravindranath, L.;
Venkatram Reddy, B.;
Ramana Rao, G.

Publication type:

Article

Experimental Spectroscopic, Quantum Chemical, Molecular Docking, and Molecular Dynamic Simulation Studies on Hydantoin (Monomer and Dimer).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 7, p. 6627, doi. 10.1080/10406638.2022.2123540

By:

Sharma, Shikha;
Fatima, Aysha;
Manhas, Farah Manzer;
Agarwal, Neha;
Singh, Meenakshi;
Muthu, S.;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Experimental and Computational Evaluation of Syringic Acid – Structural, Spectroscopic, Biological Activity and Docking Simulation.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 7, p. 6516, doi. 10.1080/10406638.2022.2118332

By:

Zochedh, Azar;
Priya, Mohana;
Chakaravarthy, Cibe;
Sultan, Asath Bahadur;
Kathiresan, Thandavarayan

Publication type:

Article

Synthesis, Spectroscopic Characterization, Molecular Docking and in Vitro Cytotoxicity Evaluation Studies on 6-Methoxy-8-Nitroquinoline Hydrogen Sulphate: A Novel Cervical Cancer Drug.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4444, doi. 10.1080/10406638.2022.2091619

By:

Geetha, R.;
Meera, M. R.;
Vijayakumar, C.;
Premkumar, R.;
Arul Prakash, P.;
Mohamed Jaabir, M. S.

Publication type:

Article

Theoretical, Experimental Studies on Molecular Structure and Vibrational Spectra of 2,6-Dibromo-4-Nitrophenol.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 967, doi. 10.1080/10406638.2022.2039228

By:

Manimozhi, P. K.;
Kavitha, R.;
Thilagavathi, R.;
Gokilavani, G. M.

Publication type:

Article

Exploring the Detailed Spectroscopic Characteristics, Chemical and Biological Activity of Three Pyrone Derivatives Using Experimental and Theoretical Tools.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 1, p. 801, doi. 10.1080/10406638.2021.2020136

By:

Al-Otaibi, Jamelah S.;
Mary, Y.Sheena;
Mary, Y.Shyma

Publication type:

Article

(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 10, p. 7616, doi. 10.1080/10406638.2021.2006245

By:

Sowrirajan, S.;
Elangovan, N.;
Ajithkumar, G.;
Manoj, K. P.

Publication type:

Article

Quantum Chemical Calculations of 5-Diethylamino-2-{[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-Hydrazonomethyl}-Phenol Single Crystal Containing Heteroatoms.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 10, p. 7476, doi. 10.1080/10406638.2021.2004173

By:

Karakurt, Tuncay;
Dinçer, Muharrem;
Cukurovali, Alaaddin;
Yilmaz, Ibrahim

Publication type:

Article

Spectroscopic Investigation of Electron-Releasing Functional Groups Substituted N-Iso-Butyl, S-2-Nitro-1-Phenylethyl Dithiocarbamate – A DFT Approach.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 10, p. 6917, doi. 10.1080/10406638.2021.1993940

By:

Yadav, Tarun;
Brahmachari, Goutam;
Karmakar, Indrajit;
Saha, Saumen;
Chowdhury, Joydeep;
Pathak, Amit;
Kumar, Rajneesh;
Sharma, R.;
Bento, Ricardo R. F.;
Yadav, Nagendra P.

Publication type:

Article

DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 6, p. 3809, doi. 10.1080/10406638.2021.1873809

By:

Mary, Yohannan Sheena;
Mary, Yohannan Shyma

Publication type:

Article

Utilizing an Old Idea for the Three-Component Synthesis of Anthraquinone-Scaffold-Based Enaminodiones (2,2-Diacylethenamines).

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 2, p. 582, doi. 10.1080/10406638.2020.1747096

By:

Aelami, Zahra;
Maghsoodlou, Malek Taher;
Heydari, Reza;
Yazdani-Elah-Abadi, Afshin

Publication type:

Article

Comparative Study of Molecular Docking, Structural, Electronic, Vibrational Spectra and Fukui Function Studies of Thiadiazole Containing Schiff Base – A Complete Density Functional Study.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 1, p. 13, doi. 10.1080/10406638.2020.1712440

By:

Pandey, Anoop Kumar;
Baboo, Vikas;
Mishra, Vijay Narayan;
Singh, V. K.;
Dwivedi, Apoorva

Publication type:

Article

Investigation of Eu3+ Doped Oxy-Fluoride Phosphate Glass for Red Laser Gain Medium Application.

Published in:

Integrated Ferroelectrics, 2022, v. 225, n. 1, p. 80, doi. 10.1080/10584587.2022.2054058

By:

Rajagukguk, J.;
Sarumaha, C. S.;
Wantana, N.;
Kaewkhao, J.

Publication type:

Article

Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S0.75Se0.25)2 Ferroelectric Crystal.

Published in:

Integrated Ferroelectrics, 2021, v. 220, n. 1, p. 18, doi. 10.1080/10584587.2021.1921531

By:

Babuka, T.;
Gomonnai, O. O.;
Glukhov, K. E.;
Kharkhalis, L. Yu.;
Gomonnai, A. V.;
Makowska-Janusik, M.

Publication type:

Article

基于离子淌度质谱技术的离子光谱研究进展.

Published in:

Journal of Chinese Mass Spectrometry Society, 2022, v. 43, n. 5, p. 635, doi. 10.7538/zpxb.2022.0155

By:

王娜;
粟雯;
张谛;
江游;
方向;
岳磊

Publication type:

Article

An Effective Model for Capturing the Role of Excitonic Interactions in the Wave-Packet Dynamics of DNA Nucleobases.

Published in:

Photonics, 2024, v. 11, n. 6, p. 566, doi. 10.3390/photonics11060566

By:

Guan, Tong;
Jha, Ajay;
Zhang, Pan-Pan;
Duan, Hong-Guang

Publication type:

Article

A study on poly(indene).

Published in:

Journal of Macromolecular Science: Pure & Applied Chemistry, 2024, v. 61, n. 7, p. 454, doi. 10.1080/10601325.2024.2354406

By:

Cataldo, Franco;
Barzaga, Ransel;
García-Hernández, D. Aníbal;
Manchado, Arturo

Publication type:

Article

Superconductivity and fluctuations in Ba1- pK pFe2As2 and Ba(Fe1- nCo n)2As2.

Published in:

Physica Status Solidi (B), 2017, v. 254, n. 1, p. n/a, doi. 10.1002/pssb.201600308

By:

Böhm, T.;
Hosseinian Ahangharnejhad, R.;
Jost, D.;
Baum, A.;
Muschler, B.;
Kretzschmar, F.;
Adelmann, P.;
Wolf, T.;
Wen, H.‐H.;
Chu, J.‐H.;
Fisher, I. R.;
Hackl, R.

Publication type:

Article

Synthesis and Structures of 9,9'‐Bianthryl‐Based Cyclic Dimer and Dinaphtho[c,g]Carbazole via Oxidative Coupling.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 4, p. 1, doi. 10.1002/ajoc.202400748

By:

Shimizu, Atsuki;
Toyota, Shinji;
Iwanaga, Tetsuo

Publication type:

Article

Donor‐Acceptor Based 1,8‐Naphthalimide Substituted Phenothiazines: Tuning of HOMO‐LUMO Gap.

Published in:

Asian Journal of Organic Chemistry, 2022, v. 11, n. 1, p. 1, doi. 10.1002/ajoc.202100628

By:

Poddar, Madhurima;
Rout, Yogajivan;
Misra, Rajneesh

Publication type:

Article

Ab initio calculations on structure and stability of BN/CC isosterism in azulene.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-37047-7

By:

Abdel-Rahman, Mohamed A.;
Soliman, Kamal A.;
Abdel-Azeim, Safwat;
El-Nahas, Ahmed M.;
Taketsugu, Tetsuya;
Nakajima, Takahito;
El-Meligy, Asmaa B.

Publication type:

Article

First-principles density functional theoretical study on the structures, reactivity and spectroscopic properties of (NH) and (OH) Tautomer's of 4-(methylsulfanyl)-3[(1Z)-1-(2-phenylhydrazinylidene) ethyl] quinoline-2(1H)-one.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-35933-8

By:

Halim, Shimaa Abdel;
Abdel-Rahman, Mohamed A.

Publication type:

Article

Synthesis of 2, 5-dipheny l-3, 4-distyrylcyclopenta-2, 4-dienone.

Published in:

Journal of the Chemical Society of Pakistan, 2020, v. 42, n. 1, p. 81, doi. 10.52568/000607

By:

Gillani, Syeda Shaista;
Munawar, Munawar Ali;
Khan, Khalid Mohammed;
Anwar, Ch. Jamil

Publication type:

Article

Aus Fachgruppen und Arbeitskreisen.

Published in:: Nachrichten aus der Chemie, 2020, v. 68, n. 3, p. 94, doi. 10.1002/nadc.20204095586
Publication type:: Article

Ehrungen und Karriere.

Published in:: Nachrichten aus der Chemie, 2020, v. 68, n. 1, p. 86, doi. 10.1002/nadc.20204094826
Publication type:: Article

Insights into antimalarial and anti-tuberculosis activities of Schiff base transition metal complexes: molecular docking and ADMET profiling approaches: Insights into antimalarial and anti-tuberculosis activities of Schiff base...: B. Kumar et al.

Published in:

Research on Chemical Intermediates, 2025, v. 51, n. 1, p. 411, doi. 10.1007/s11164-024-05448-6

By:

Kumar, Binesh;
Devi, Jai;
Chetna;
Taxak, Bharti

Publication type:

Article

Structural characterization, thermal, DFT, cytotoxicity, and antimetastatic properties of cocaine complexes with La(III), Er(III), and Yb(III).

Published in:

Research on Chemical Intermediates, 2020, v. 46, n. 6, p. 3193, doi. 10.1007/s11164-020-04146-3

By:

Zaki, Nadia G.;
Mahmoud, Walaa H.;
El Kerdawy, Ahmed M.;
Abdallah, Abanoub Mosaad;
Mohamed, Gehad G.

Publication type:

Article