Relevant bibliographies by topics / Quantum chemical parameters

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Quantum chemical parameters'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Quantum chemical parameters"

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Fatma Gen, Fatma Gen, and Hanan Bsehen and Fatma Kandemirli Hanan Bsehen and Fatma Kandemirli. "Quantum Chemical Studies of Carbazochrome Molecule." Journal of the chemical society of pakistan 44, no. 2 (2022): 109. http://dx.doi.org/10.52568/000997/jcsp/44.02.2022.

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Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl
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Cheng, Zhiwen, Qincheng Chen, Zekun Liu, et al. "Interpretation of Reductive PFAS Defluorination with Quantum Chemical Parameters." Environmental Science & Technology Letters 8, no. 8 (2021): 645–50. http://dx.doi.org/10.1021/acs.estlett.1c00403.

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Kotov, S. B., and L. A. Gribov. "Quantum-chemical calculations of electrooptical parameters of complex molecules." Journal of Applied Spectroscopy 45, no. 3 (1986): 961–66. http://dx.doi.org/10.1007/bf00663521.

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Puzzarini, Cristina, John F. Stanton, and Jürgen Gauss. "Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy." International Reviews in Physical Chemistry 29, no. 2 (2010): 273–367. http://dx.doi.org/10.1080/01442351003643401.

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Yu, X. L., Z. D. Tan, and X. Y. Wang. "Prediction of monomer reactivity parameters using quantum chemical descriptors." Journal of Structural Chemistry 53, no. 3 (2012): 443–48. http://dx.doi.org/10.1134/s0022476612030055.

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Gafarov, A. N., and A. I. Nugmanov. "Quantum-chemical parameters of 2-substituted 5-nitrofuran derivatives." Russian Journal of Applied Chemistry 82, no. 10 (2009): 1832–34. http://dx.doi.org/10.1134/s1070427209100164.

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Smirnov, Konstantin S., and Daniel Bougeard. "Quantum-chemical derivation of electro-optical parameters for alkanes." Journal of Raman Spectroscopy 37, no. 1-3 (2006): 100–107. http://dx.doi.org/10.1002/jrs.1406.

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Krivdin, Leonid. "RELATIVISTIC CALCULATIONS OF MAGNETORESONSONIC PARAMETERS IN STRUCTURAL STUDIES OF ELEMENTENTORGANIC COMPOUNDS." Modern Technologies and Scientific and Technological Progress 2018, no. 1 (2020): 17–18. http://dx.doi.org/10.36629/2686-9896-2020-2018-1-17-18.

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Systematic structural studies were carried out in a wide range of nitrogen, silicon,
 phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a
 high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction
 constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the
 experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation
 of the discussed magnetoresonance parameters including the level of the theory and the quality of t
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Barone, Vincenzo, Silvia Di Grande, and Cristina Puzzarini. "Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks." Molecules 28, no. 2 (2023): 913. http://dx.doi.org/10.3390/molecules28020913.

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The interplay of high-resolution rotational spectroscopy and quantum-chemical computations plays an invaluable role in the investigation of biomolecule building blocks in the gas phase. However, quantum-chemical methods suffer from unfavorable scaling with the dimension of the system under consideration. While a complete characterization of flexible systems requires an elaborate multi-step strategy, in this work, we demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on densit
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Rusakova, Irina L. "Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances." Magnetochemistry 8, no. 5 (2022): 50. http://dx.doi.org/10.3390/magnetochemistry8050050.

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Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create new challenges every now and then. This review starts from the fundamentals of the nonrelativistic and relativistic theory of nuclear magnetic resonance parameters, and gradually moves towards the discussion of the most popular common and newly developed methodologies for quantum chemical modeling of NMR spectra.
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Dissertations / Theses on the topic "Quantum chemical parameters"

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Munzarová, Markéta. "Quantum chemical calculations of EPR parameters for transition metal complexes." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9587938.

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Schraut, Johannes [Verfasser], Martin [Akademischer Betreuer] Kaupp, and Robert [Akademischer Betreuer] Bittl. "Quantum chemical studies on EPR parameters, and on molecular and electronic structures of bio-inorganic multinuclear manganese sites / Johannes Schraut. Betreuer: Martin Kaupp. Gutachter: Robert Bittl." Berlin : Technische Universität Berlin, 2015. http://d-nb.info/1078950415/34.

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Fritscher, Jörg [Verfasser]. "Quantum chemical calculations of EPR parameters using density functional methods / von Jörg Fritscher." 2007. http://d-nb.info/983865337/34.

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Munzarová, Markéta [Verfasser]. "Quantum chemical calculations of EPR parameters for transition metal complexes / vorgelegt von Markéta Munzarová." 2001. http://d-nb.info/963296817/34.

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Schinzel, Sandra. "Quantum Chemical Investigations of Structure, Bonding and EPR Parameters of Manganese Complexes relevant to Photosystem II." Doctoral thesis, 2009. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-35320.

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Im Wasser-oxidierenden Cluster („oxygen-evolving complex“, OEC) des Photosystem II findet sich die primäre Quelle der Sauerstoffproduktion der Erde. Der OEC katalysiert in grünen Pflanzen unter Absorption von Sonnenlicht die Vierelektronen-Oxidation von Wasser zu Sauerstoff in einer zyklischen Sequenz von Oxidationszuständen (Kok-Zyklus). In dieser Arbeit wurden Strukturen, Spindichteverteilungen sowie EPR-Parameter ein-, zwei- und vierkerniger Mangankomplexe, die in Bezug auf den OEC modelliert wurden, mit Hilfe der Dichtefunktionaltheorie (DFT) berechnet. Hauptziel war das Verständnis der mo
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Shr, Jia-Ming, and 石家銘. "Chemical Selective Etching Method Used in Fabrication of Quantum-type Infrared Detectors with Image Quality and Parameters Evaluated." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/40011452544027874364.

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碩士<br>國防大學理工學院<br>電子工程碩士班<br>98<br>Developed in our laboratory of thermal imaging focal plane detector consists of QWIP and QDIP, epitaxial structures as there are. The incident light photocurrent is generated by both ends of the electrode to collect as much as possible achievin the desired degree of detection. Therefore, the device top of area is made with the grating layer, so that the electric field incident light is paralleled to the normal direction epitaxy, to facilitate the charge being collected at both ends of electrodes. But the establishment of raster layer will cause distortion of
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Schinzel, Sandra [Verfasser]. "Quantum chemical investigations of structure, bonding and EPR parameters of manganese complexes relevant to photosystem II / vorgelegt von Sandra Schinzel." 2009. http://d-nb.info/993833136/34.

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Benda, Ladislav. "Určování strukturních a dynamických vlastností biomolekul pomocí teoretických výpočtů parametrů spekter NMR." Doctoral thesis, 2012. http://www.nusl.cz/ntk/nusl-306302.

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iv Abstract Subject: Determination of structure and dynamics of biomolecules by theoretical calcu- lations of NMR spectroscopic parameters Author: Ladislav Benda, ladislav.benda@gmail.com Department/Institute: Institute of Organic Chemistry and Biochemistry, AS CR Supervisor: Dr. Vladim'ır Sychrovsk'y, Institute of Organic Chemistry and Biochemistry, AS CR, vladimir.sychrovsky@uochb.cas.cz Abstract: This doctoral work was focused on theoretical modeling of nuclear magnetic resonance (NMR) parameters in peptides and nucleic acids. Dependences of NMR para- meters on molecular structure and solva
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Matunová, Petra. "Studium termodynamických a kinetických parametrů interakcí oligomerních modelů DNK s organokovovými komplexy aktivními v protirakovinné léčbě stanovených metodami kvantové chemie a kombinovanými QM/MM metodami." Master's thesis, 2015. http://www.nusl.cz/ntk/nusl-352318.

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It has been proven that platinum and ruthenium complexes are active in anti- cancer treatment. Nowadays, the common chemotherapeutica have a lot of side effects, therefore, drugs with fewer negative impacts are intensively searched for. The first part of the thesis focuses on the study of cis-[Pt(NH3)2Cl2] (cisplatin, DDP) and four platinum potential anticancer agents PtCl2(diaminocyclohexane), PtCl2(NH3)(cyclohexylamine) (JM118), cis-[PtCl2(NH3)(piperidine)] and trans-[PtCl2(NH3)(thiazole)]. Thermodynamic and kinetic parameters of reac- tions of these complexes in semi-hydrated and fully-hydr
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Book chapters on the topic "Quantum chemical parameters"

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Kaupp, Martin, Michael Bühl, and Vladimir G. Malkin. "Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch1.

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Lushington, Gerald H. "The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch4.

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Oda, Akifumi, Yu Takano, and Ohgi Takahashi. "Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters." In Quantum Systems in Chemistry and Physics. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5297-9_17.

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Pierce, Brian M. "Quantum Chemical Calculations of Molecular Parameters Defining Davydov Soliton Dynamics in Polypeptides." In Davydov’s Soliton Revisited. Springer US, 1990. http://dx.doi.org/10.1007/978-1-4757-9948-4_16.

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Tokar, Andrey, Olga Chihvintseva, and Milan Milosavljević. "The Quantum-Chemical Prediction for Some NMR Spectral Parameters in Systems Based on Aromatic Polyamides." In New Technologies, Development and Application VI. Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-34721-4_26.

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Kakkar, Harjasnoor, Berta Martínez-Bachs, and Albert Rimola. "An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models." In Computational Science and Its Applications – ICCSA 2022 Workshops. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-10562-3_21.

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AbstractThe interstellar medium is extremely heterogeneous in terms of physical environments and chemical composition. Spectroscopic observations in the recent decades have revealed the presence of gaseous material and dust grains covered in ices predominantly of water in interstellar clouds, the interplay of which may elucidate the existence of more than 250 molecular species. Of these species of varied complexity, several terrestrial carbon-containing compounds have been discovered, known as interstellar complex organic molecules (iCOMs) in the astrochemical argot. In order to investigate th
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Wathelet, Valérie, Marie–Claude André, and Michèle Fontaine. "Estimation of Critical Parameters from Quantum Mechanics." In Computer Aided Chemical Engineering. Elsevier, 2006. http://dx.doi.org/10.1016/s1570-7946(06)80007-6.

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Bell, Stephen. "Chapter 4 The accuracy of molecular geometry predictions by quantum chemical methods." In Equilibrium Structural Parameters. Elsevier, 1999. http://dx.doi.org/10.1016/s0090-1911(99)80009-2.

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Kapoor, Nishant Raj, Ashok Kumar, Anuj Kumar, Aman Kumar, Harish Chandra Arora, and Hashem Jahangir. "Quantum Computing for Indoor Environmental Quality." In Advances in Systems Analysis, Software Engineering, and High Performance Computing. IGI Global, 2023. http://dx.doi.org/10.4018/978-1-6684-6697-1.ch011.

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Quantum computing (QC) is founded on the principles of quantum entanglement and the superposition of matter. It employs advanced computation techniques rather than conventional ones. To circumvent the limitations of conventional computing, new supercomputers employ quantum mechanics knowledge, which allows for the coherence of ones and zeros. Several fields like finance, healthcare, cybersecurity, transportation, climate change, and many more are taking advantage of QC. Indoor environmental quality (IEQ) is also one of the sectors that can benefit enormously with QC. The IEQ contains several p
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Atkins, Peter, and Ronald Friedman. "An introduction to molecular structure." In Molecular Quantum Mechanics. Oxford University Press, 2010. http://dx.doi.org/10.1093/hesc/9780199541423.003.0008.

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This chapter looks at a great deal of chemically interesting information that can be obtained by interpreting the line spectra of atoms, the frequencies of the electromagnetic radiation that atoms emit when they are excited. It explains how to use the information to establish the electronic structures of the atoms and how to use that information as a basis for discussing the periodicity of the elements and the structures of the bonds they form. Atomic spectra were also of considerable historical importance because their study led to the formulation of the Pauli principle, without which it woul
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Conference papers on the topic "Quantum chemical parameters"

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Kosan, Nicholas, Zane Meyer, Keith Nowicki, Scot Rafkin, and Gerard Wysocki. "Quasi-Mode Hop Free Tuning for an Ultra-Broadband External Cavity Quantum Cascade Laser Spectrometer." In Laser Applications to Chemical, Security and Environmental Analysis. Optica Publishing Group, 2024. https://doi.org/10.1364/lacsea.2024.lth1a.4.

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We develop quasi-mode hop free tuning of a midinfrared external cavity quantum cascade laser spectrometer designed for extraterrestrial environments. Tuning is achieved through synchronization of ECQCL parameters and mode-hop tracking.
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Vijayalakshmi, P. R., and R. Rajalakshmi. "Inhibition of Mild Steel Corrosion Using Aqueous Extract of COcos Nucifera L. Peduncle in Acidic Solutions and Their Adsorption Characteristics." In CORROSION 2013. NACE International, 2013. https://doi.org/10.5006/c2013-02303.

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Abstract Cocos nucifera L. peduncle (CNP) extract, obtained from destructive distillation, as a possible source of green inhibitor, for the corrosion of mild steel in 1 M HCl was evaluated using mass loss method, potentiodynamic polarization technique, and electrochemical impedance spectroscopy (EIS). The inhibition efficiency was found to change with variation in concentration of the inhibitor, time of immersion, and temperature. The adsorption of the inhibitor molecule onto the metal surface was found to obey El-Awady kinetic thermodynamic and Frumkin adsorption isotherm. The activation ener
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Haque, Jiyaul, Vandana Srivastava, and Ma Quraishi. "Phenylalanine Derived Zwitterion as Novel Corrosion Inhibitor for Mild Steel in 1M HCl: Electrochemical, Surface and DFT Studies." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-12800.

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Abstract The Phenylalanine based corrosion inhibitor 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-5-methyl-3-phenylpropanoate (IP) was synthesized by the condensation of phenylalanine, 2-oxopropanal, and formaldehyde and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitor was studied by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), Surface and DFT methods. The results show the studied IP is an effective inhibitor which showed the maximum inhibition efficiency of 96.08% at concentration 200pp
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Isak, Stefan J., K. B. Reddy, Rüdiger Hoffman, Gabor Konya, Rudi van Eldik, and Edward M. Eyring. "Photoacoustic, Photothermal Beam Deflection and Flash Photolytic- High Pressure Rate Studies Done with a Pulsed Nd:YAG Laser." In Laser Applications to Chemical Analysis. Optica Publishing Group, 1992. http://dx.doi.org/10.1364/laca.1992.pd3.

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A combination of photoacoustic (PA), photothermal beam deflection (PBD) and fluorimetric spectroscopic measurements has been used to determine fluorescence quantum yields for cresyl violet perchlorate in methanolic and aqueous solutions. A concentration dependence of the fluorescence quantum yield is found to be significant. The same Quanta Ray DCR-2 Nd:YAG laser used in the PA and PBD experiments has been the flash photolysis light source at λ = 355 nm for a rate study of ring closure reactions of Mo(CO)5L complexes where L is one of several substituted 2,2'-bipyridine chelating ligands. The
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Pfaendtner, Jim, Linda J. Broadbelt, and Q. Jane Wang. "Quantum Chemical Studies of Free-Radical, Hindered Phenol Stabilizers." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64007.

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Quantum chemical investigations of the action of hindered phenol radical stabilizers in lubricant degradation chemistry have been completed. We are currently developing the first mechanistic models of lubricant degradation with the aim of including the chemistry of additives such as radical stabilizers that are found in commercial lubricant formulations. A key component of development of these models is obtaining reliable estimates of the kinetic parameters for all reactions. Specifically, rate constants and structure-reactivity correlations for the interaction of hindered phenol radical stabi
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Neeman, Elias, T. Huet, and Pascal Dréan. "THE STRUCTURE AND MOLECULAR PARAMETERS OF CAMPHENE DETERMINED BY FOURIER TRANSFORM MICROWAVE SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS." In 71st International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.mi07.

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Li, Yu, Xiaoyu Cai, Yaling Zeng, and Long Jiang. "Polycyclic aromatic hydrocarbons quantitative structure–activity relationship model based on quantum chemical parameters through density functional theory." In International conference on Human Health and Medical Engineering. WIT Press, 2014. http://dx.doi.org/10.2495/hhme130811.

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Haché, A., Y. Kostoulas, R. Atanasov, J. Fraser, J. Sipe, and H. M. van Driel. "Coherent Control Of Semiconductor Optoelectronic Properties." In Quantum Optoelectronics. Optica Publishing Group, 1997. http://dx.doi.org/10.1364/qo.1997.qwb.3.

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Historically, phase has received little attention as a parameter which can be used to control the properties of matter. Recently, however, coherence control of physical and chemical properties of simple systems using two or more laser beams has been demonstrated [1-3]. The possibility of influencing the phase of matter by controlling the phase of light arises from the fact that two or more phased perturbations which can connect the same initial and final states in a system can lead to interference effects between the different quantum mechanical pathways and therefore influence the final state
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Kosanović, Marta, Thomas Eichhorn, Dejan Milenković, Goran Kaluđerović, Jasmina Dimitrić Marković, and Dušan Dimić. "Synthesis, spectroscopic, and quantum-chemical analysis of mononuclear Ru(II)-naphthylhydrazine complex." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.391k.

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Ruthenium(II) complexes have become increasingly recognized and utilized as potent anticancer agents in recent years. These compounds possess unique capabilities in targeting cancer cells and interfering with vital cellular processes, offering new hope in the relentless battle against cancer. This research study focuses on the characterization of a newly synthesized Ru(II)-naphthylhydrazine complex by IR and NMR spectroscopies. NMR spectral data have revealed the presence of different chemical environments within 1 based on the chemical shifts observed in the 1H and 13C NMR spectra. The infrar
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Mathies, Richard A., Konan Peck, and Lubert Stryer. "High-Sensitivity Single-Molecule Fluorescence Detection in Theory and Practice." In Laser Applications to Chemical Analysis. Optica Publishing Group, 1990. http://dx.doi.org/10.1364/laca.1990.tha2.

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The number of emitted photons that can be obtained from a fluorophore increases with the incident light intensity and the duration of illumination. However, saturation of the absorption transition and photodestruction place natural limits on the ultimate signal-to-noise ratio that can be obtained. Equations have been derived to describe the fluorescence-to-background-noise ratio in the presence of saturating light intensities and photodestruction.1 The fluorescence lifetime and the photodestruction quantum yield are the key parameters that determine the optimum light intensity and exposure tim
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