Artículos de revistas sobre el tema "Highest Occupied Molecular orbitals (HOMO) Offsets"
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Murata, Ryo, Zhe Wang y Manabu Abe. "Singly Occupied Molecular Orbital−Highest Occupied Molecular Orbital (SOMO−HOMO) Conversion". Australian Journal of Chemistry 74, n.º 12 (2021): 827. http://dx.doi.org/10.1071/ch21186.
Texto completoTanaka, Jiro. "QUANTUM CHEMICAL STUDY ON THE DOPING MECHANISM OF CUPRATE SUPERCONDUCTORS". International Journal of Modern Physics B 14, n.º 29n31 (20 de diciembre de 2000): 3691–96. http://dx.doi.org/10.1142/s0217979200004234.
Texto completoAUGSTEIN, B. B. y C. FIGUEIRA DE MORISSON FARIA. "HIGH-ORDER HARMONIC GENERATION IN DIATOMIC MOLECULES: QUANTUM INTERFERENCE, NODAL STRUCTURES AND MULTIPLE ORBITALS". Modern Physics Letters B 26, n.º 02 (20 de enero de 2012): 1130002. http://dx.doi.org/10.1142/s021798491130002x.
Texto completoWolfe, Saul, Zheng Shi, C. E. Brion, James Rolke, Yenyou Zheng, Glyn Cooper, Delano P. Chong y C. Y. Hu. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description". Canadian Journal of Chemistry 80, n.º 3 (1 de marzo de 2002): 222–27. http://dx.doi.org/10.1139/v01-201.
Texto completoRen, Zhongxue, Yan Yang, Yalei Zhu, Xiaolei Zan, Jing Zhao y Zengxiu Zhao. "Three-dimensional tomographic imaging of CO molecular orbitals reveals multi-electron effects". Journal of Physics B: Atomic, Molecular and Optical Physics 54, n.º 18 (22 de septiembre de 2021): 185601. http://dx.doi.org/10.1088/1361-6455/ac2e4b.
Texto completoSTARIKOV, E. B. "IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY". Modern Physics Letters B 18, n.º 16 (10 de julio de 2004): 825–31. http://dx.doi.org/10.1142/s0217984904007360.
Texto completoBraga, Letícia S., Daniel H. S. Leal, Kamil Kuca y Teodorico C. Ramalho. "Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review". Current Organic Chemistry 24, n.º 3 (4 de mayo de 2020): 314–31. http://dx.doi.org/10.2174/1385272824666200204121044.
Texto completoTang, Zengguang, Liujiang Zhang, Zhenhuang Su, Zhen Wang, Li Chen, Chenyue Wang, Guoping Xiao y Xingyu Gao. "A Study of Interfacial Electronic Structure at the CuPc/CsPbI2Br Interface". Crystals 11, n.º 5 (14 de mayo de 2021): 547. http://dx.doi.org/10.3390/cryst11050547.
Texto completoHarvey, Pierre D., Peter Johnston y Neil J. Coville. "Electron inductive perturbation(s) of heteronuclear metal–metal bonds. Isocyanide and indenyl derivatives of the mixed metal dimers [(η5–C5H5)Fe(CO)2Re(CO)5] and [MnRe(CO)10]". Canadian Journal of Chemistry 72, n.º 10 (1 de octubre de 1994): 2176–82. http://dx.doi.org/10.1139/v94-276.
Texto completoLU, JING, XINWEI ZHANG y XIANGENG ZHAO. "ELECTRONIC PROPERTIES OF HETEROFULLERENES C59X (X=Si, O AND Be)". Modern Physics Letters B 14, n.º 01 (10 de enero de 2000): 23–29. http://dx.doi.org/10.1142/s0217984900000057.
Texto completoFowe, Emmanuel Penka y André Dieter Bandrauk. "Nonlinear time-dependent density functional theory investigation and visualization of ionizations in CO2 — Effects of laser intensities and molecular orientations". Canadian Journal of Chemistry 88, n.º 11 (noviembre de 2010): 1186–94. http://dx.doi.org/10.1139/v10-108.
Texto completoZheng, Yu Jie, Qi Zhang, Omololu Odunmbaku, Zeping Ou, Meng Li y Kuan Sun. "Tuning the carrier type and density of monolayer tin selenide via organic molecular doping". Journal of Physics: Condensed Matter 34, n.º 8 (1 de diciembre de 2021): 085001. http://dx.doi.org/10.1088/1361-648x/ac3691.
Texto completoMasan, Samuel E. P. P., Fitri N. Febriana, Andi H. Zaidan, Ira Puspitasari y Febdian Rusydi. "Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory". Jurnal Penelitian Pendidikan IPA 7, n.º 1 (28 de enero de 2021): 107. http://dx.doi.org/10.29303/jppipa.v7i1.545.
Texto completoMajid, Abdul, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher y Sayed M. ElDin. "DFT Study of Heteronuclear (TMFeO3)x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications". Energies 15, n.º 19 (2 de octubre de 2022): 7253. http://dx.doi.org/10.3390/en15197253.
Texto completoErmolaev, Vadim, Tatiana Gerasimova, Liliya Kadyrgulova, Ruslan Shekurov, Egor Dolengovski, Aleksandr Kononov, Vasily Miluykov et al. "Ferrocene-Containing Sterically Hindered Phosphonium Salts". Molecules 23, n.º 11 (25 de octubre de 2018): 2773. http://dx.doi.org/10.3390/molecules23112773.
Texto completoLi, Jin, Yufan Wang, Zhaoyu Ran, Hang Yao, Boxue Du y Tatsuo Takada. "Molecular Structure Modulated Trap Distribution and Carrier Migration in Fluorinated Epoxy Resin". Molecules 25, n.º 13 (6 de julio de 2020): 3071. http://dx.doi.org/10.3390/molecules25133071.
Texto completoZeng, Guang, Hanming Li, Fang Tan, Yue Xin y Shengdong Zhang. "A narrow band gap non-fullerene electron acceptor based on a dithieno-3,2-b:2′,3′-dlpyrrole unit for high performance organic solar cells with minimal highest occupied molecular orbital offset". RSC Advances 13, n.º 21 (2023): 14703–11. http://dx.doi.org/10.1039/d3ra01021j.
Texto completoFelegari, Zahra y Majid Monajjemi. "AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study". Journal of Theoretical and Computational Chemistry 14, n.º 03 (mayo de 2015): 1550021. http://dx.doi.org/10.1142/s0219633615500212.
Texto completoFowe, Emmanuel Penka y André Dieter Bandrauk. "Nonlinear time-dependent density functional theory studies of the ionization of CO2 by ultrashort intense laser pulses". Canadian Journal of Chemistry 87, n.º 7 (julio de 2009): 1081–89. http://dx.doi.org/10.1139/v09-074.
Texto completoGorai, Deepak K. y T. K. Kundu. "First Principle Study of Na and P Co-Doped Heptazine Based Monolayer g-C3N4". Materials Science Forum 978 (febrero de 2020): 369–76. http://dx.doi.org/10.4028/www.scientific.net/msf.978.369.
Texto completoTsai, Huai-Wen, Kan-Lin Hsueh, Mei-Hsin Chen y Che-Wun Hong. "Electronic and Optical Properties of Polythiophene Molecules and Derivatives". Crystals 11, n.º 11 (25 de octubre de 2021): 1292. http://dx.doi.org/10.3390/cryst11111292.
Texto completoLiu, Yan-Ling, Xue-Qin Ran, Ji-Kang Feng, Ai-Min Ren y Lu-Yi Zou. "Optical and Electronic Properties of Doubly Ortho-linked cis-4,4'-Bis(diarylamino)stilbene/Fluorene Hybrids". Australian Journal of Chemistry 63, n.º 1 (2010): 125. http://dx.doi.org/10.1071/ch08257.
Texto completoShen, Wanting, Lihong Han, Dan Liang, Chunfang Zhang, Quhe Ruge, Shumin Wang y Pengfei Lu. "Structural, stability, and vibrational properties of BinPm clusters". International Journal of Modern Physics B 32, n.º 10 (13 de abril de 2018): 1850117. http://dx.doi.org/10.1142/s0217979218501175.
Texto completoMamand, D. M. y H. M. Qadr. "Quantum computations and density functional theory on corrosion inhibition efficiency of BIA, HBT, MBI and PIZ compounds". Himia, Fizika ta Tehnologia Poverhni 14, n.º 2 (30 de junio de 2023): 159–72. http://dx.doi.org/10.15407/hftp14.02.159.
Texto completoAbdulhasan, Haithem, Ahmed Al-Yasari y Rahman Alasadi. "Theoretical Study on Molecular Structure and Electronic Properties of New 1,3-Diaza-adamantan-6-ones Derivatives". Indonesian Journal of Chemistry 20, n.º 3 (9 de mayo de 2020): 638. http://dx.doi.org/10.22146/ijc.44403.
Texto completoOKAJIMA, TOSHIHIRO, HITOSHI FUJIMOTO, MICHINORI SUMITOMO, TOHRO ARAKI, EISUKE ITO, HISAO ISHII, YUKIO OUCHI y KAZUHIKO SEKI. "SOFT X-RAY ABSORPTION SPECTRA OF THE LITHIUM PHTHALOCYANINE RADICAL". Surface Review and Letters 09, n.º 01 (febrero de 2002): 441–46. http://dx.doi.org/10.1142/s0218625x0200252x.
Texto completoJin, Feng, Jianyu Yuan, Wenping Guo, Yalong Xu, Yannan Zhang, Chuanxiang Sheng, Wanli Ma y Haibin Zhao. "Improved Charge Generation via Ultrafast Effective Hole-Transfer in All-Polymer Photovoltaic Blends with Large Highest Occupied Molecular Orbital (HOMO) Energy Offset and Proper Crystal Orientation". Advanced Functional Materials 28, n.º 31 (12 de junio de 2018): 1801611. http://dx.doi.org/10.1002/adfm.201801611.
Texto completoRajendrachari, Shashanka, Gururaj Kudur Jayaprakash, Anup Pandith, Abdullah Cahit Karaoglanli y Orhan Uzun. "Electrocatalytic Investigation by Improving the Charge Kinetics between Carbon Electrodes and Dopamine Using Bio-Synthesized CuO Nanoparticles". Catalysts 12, n.º 9 (2 de septiembre de 2022): 994. http://dx.doi.org/10.3390/catal12090994.
Texto completoLi, Yu-Qiong, Qian He, Jian-Hua Chen y Cui-Hua Zhao. "Electronic and chemical structures of pyrite and arsenopyrite". Mineralogical Magazine 79, n.º 7 (diciembre de 2015): 1779–89. http://dx.doi.org/10.1180/minmag.2015.079.7.05.
Texto completoWang, Songsong, Changliang Han, Liuqi Ye, Guiling Zhang, Yangyang Hu, Weiqi Li y Yongyuan Jiang. "Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges". Molecules 26, n.º 4 (22 de febrero de 2021): 1157. http://dx.doi.org/10.3390/molecules26041157.
Texto completoMerve Şenğül ALPATER, Zaid H. AL-SAWAFF y Fatma KANDEMİRLİ. "Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug". Global Journal of Engineering and Technology Advances 9, n.º 3 (30 de diciembre de 2021): 077–85. http://dx.doi.org/10.30574/gjeta.2021.9.3.0166.
Texto completoLee, JaMin, Sae Won Lee y Young Sik Kim. "Theoretical Study of Phenoxaphosphine-Based Blue Organic Light-Emitting Diode Exhibiting Thermally Activated Delayed Fluorescence". Journal of Nanoscience and Nanotechnology 20, n.º 11 (1 de noviembre de 2020): 7187–90. http://dx.doi.org/10.1166/jnn.2020.18855.
Texto completoJotani, Mukesh M. "Crystal Structure Optimization and Semi-Empirical Quantum Chemical Calculations of Fused Bicyclic Heterocycles". Advanced Materials Research 1087 (febrero de 2015): 59–63. http://dx.doi.org/10.4028/www.scientific.net/amr.1087.59.
Texto completoBAI, FU-QUAN, TAO LIU, XIN ZHOU, JIAN-PO ZHANG y HONG-XING ZHANG. "THEORETICAL COMPUTATIONAL STUDIES ON ELECTRONIC STRUCTURES, SPECTROSCOPIC PROPERTIES AND NITROGEN HETEROATOM EFFECT OF A SPECIES OF ASYMMETRICAL DIIMINE LIGAND PLATINUM(II) COMPLEXES". Journal of Theoretical and Computational Chemistry 08, n.º 04 (agosto de 2009): 603–13. http://dx.doi.org/10.1142/s0219633609004952.
Texto completoBalashova, Tatyana V., Mikhail E. Burin, Vasily A. Ilichev, Alyona A. Starikova, Alexey V. Marugin, Roman V. Rumyantcev, Georgy K. Fukin, Artem N. Yablonskiy, Boris A. Andreev y Mikhail N. Bochkarev. "Features of the Molecular Structure and Luminescence of Rare-Earth Metal Complexes with Perfluorinated (Benzothiazolyl)phenolate Ligands". Molecules 24, n.º 13 (27 de junio de 2019): 2376. http://dx.doi.org/10.3390/molecules24132376.
Texto completoAl-Haideri, Lina Majeed Haider y Necla Cakmak. "Electronic and structural features of uranium-doped graphene: DFT study". Main Group Chemistry 21, n.º 1 (8 de abril de 2022): 295–301. http://dx.doi.org/10.3233/mgc-210143.
Texto completoRamuthai, M., S. Jeyavijayan, R. Premkumar, M. Uma Priya y Naidu Dhanpal Jayram. "Structure, Spectroscopic Investigation, Molecular Docking and In vitro Cytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug". Journal of Computational Biophysics and Chemistry 21, n.º 02 (21 de enero de 2022): 219–36. http://dx.doi.org/10.1142/s2737416522500119.
Texto completoEl-Shamy, I. E., E. Hleli, A. A. Alsheikh, M. A. Yawer, M. A. El-Hashash, J. Dybal y A. M. Abdel-Mohsen. "Synthesis of Some Mono- and Disaccharide-Grafting Phthalazine Derivatives and Some New Se-Nucleoside Analogues: Antibacterial Properties, Quantum Chemical Calculations, and Cytotoxicity". Molecules 28, n.º 1 (30 de diciembre de 2022): 317. http://dx.doi.org/10.3390/molecules28010317.
Texto completoBakhtiari, Atefeh y Javad Safaei-Ghomi. "Effects of Chiral Ligands on the Asymmetric Carbonyl-Ene Reaction". Synlett 30, n.º 15 (23 de julio de 2019): 1738–64. http://dx.doi.org/10.1055/s-0037-1611875.
Texto completoPenka, Emmanuel Fowe y André Dieter Bandrauk. "Nonperturbative time-dependent density functional theory (TDDFT) and time-dependent electron localization function (TDELF) study of the ionization of OCS and CS2 with ultrashort intense laser pulses — Orientational effects". Canadian Journal of Chemistry 90, n.º 7 (julio de 2012): 616–24. http://dx.doi.org/10.1139/v2012-039.
Texto completoZHOU, WEIDONG, D. P. SECCOMBE, R. Y. L. CHIM y R. P. TUCKETT. "VUV FRAGMENTATION OF SOME HYDROFLUOROCARBON CATIONS STUDIED USING COINCIDENCE TECHNIQUES". Surface Review and Letters 09, n.º 01 (febrero de 2002): 153–58. http://dx.doi.org/10.1142/s0218625x0200204x.
Texto completoChatterjee, Subhojyoti y Feng Wang. "Electronic structures of hexane isomers studied using quantum mechanics and graph theory". Journal of Theoretical and Computational Chemistry 14, n.º 02 (marzo de 2015): 1550014. http://dx.doi.org/10.1142/s0219633615500145.
Texto completoGhiasi, Reza, Morteza Zaman Fashami y Amir Hossein Hakimioun. "A density functional approach toward structural features and properties of C20…N2X2 (X = H, F, Cl, Br, Me) molecules". Journal of Theoretical and Computational Chemistry 13, n.º 04 (junio de 2014): 1450023. http://dx.doi.org/10.1142/s0219633614500230.
Texto completoMichalík, Martin, Monika Biela, Denisa Cagardová y Vladimír Lukeš. "Influence of catecholic ring torsion on hydroxyflavones". Acta Chimica Slovaca 13, n.º 1 (1 de abril de 2020): 49–55. http://dx.doi.org/10.2478/acs-2020-0008.
Texto completoStanzel, Jörg, Emad F. Aziz, Matthias Neeb y Wolfgang Eberhardt. "Photoelectron Spectroscopy on Small Anionic Copper-Carbonyl Clusters". Collection of Czechoslovak Chemical Communications 72, n.º 1 (2007): 1–14. http://dx.doi.org/10.1135/cccc20070001.
Texto completoAlver, Özgür, Mehmet Fatih Kaya, Metin Bilge y Cemal Parlak. "Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study". Journal of Theoretical Chemistry 2013 (12 de septiembre de 2013): 1–10. http://dx.doi.org/10.1155/2013/386247.
Texto completoYuan, Haokun, Ran Zhang, Kai Hu y Ruiqin Fang. "Proton-transfer salts of diphenylphosphinic acid with substituted 2-aminopyridine: crystal structure, spectroscopic and DFT studies". Acta Crystallographica Section C Structural Chemistry 79, n.º 5 (24 de abril de 2023): 193–203. http://dx.doi.org/10.1107/s2053229623003388.
Texto completoFeng, Simin, Maria Cristina dos Santos, Bruno R. Carvalho, Ruitao Lv, Qing Li, Kazunori Fujisawa, Ana Laura Elías et al. "Ultrasensitive molecular sensor using N-doped graphene through enhanced Raman scattering". Science Advances 2, n.º 7 (julio de 2016): e1600322. http://dx.doi.org/10.1126/sciadv.1600322.
Texto completoReyes, Yves Ira A., Li-Yu Ting, Xin Tu, Hsin-Yi Tiffany Chen, Ho-Hsiu Chou y Carmine Coluccini. "Mechanistic Studies of Hydrogen Evolution Reaction on Donor-Acceptor Conjugated Polymer Photocatalysts". Applied Sciences 10, n.º 20 (9 de octubre de 2020): 7017. http://dx.doi.org/10.3390/app10207017.
Texto completoArukalam, I. O., I. O. Madu, N. T. Ijomah, C. M. Ewulonu y G. N. Onyeagoro. "Acid Corrosion Inhibition and Adsorption Behaviour of Ethyl Hydroxyethyl Cellulose on Mild Steel Corrosion". Journal of Materials 2014 (13 de marzo de 2014): 1–11. http://dx.doi.org/10.1155/2014/101709.
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