Relevant bibliographies by topics / Theoretical IR spectrum

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Theoretical IR spectrum'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Theoretical IR spectrum.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Theoretical IR spectrum"

1

Davidova, I. E., L. A. Gribov, I. V. Maslov, et al. "Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II Interpretation of the IR spectrum." Journal of Molecular Structure 443, no. 1-3 (1998): 89–106. http://dx.doi.org/10.1016/s0022-2860(97)00373-6.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Brunet, Jean-Philippe, Richard A. Friesner, Robert E. Wyatt, and Claude Leforestier. "Theoretical study of the IR absorption spectrum of HCN." Chemical Physics Letters 153, no. 5 (1988): 425–32. http://dx.doi.org/10.1016/0009-2614(88)85237-0.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

GOULD, I. R., M. A. VINCENT, and I. H. HILLIER. "ChemInform Abstract: A Theoretical Study of IR Spectrum of Uracil." ChemInform 23, no. 15 (2010): no. http://dx.doi.org/10.1002/chin.199215036.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

P.N., Aliyev. "QUANTUM-MECHANICAL CALCULATION OF THE CINNAMIC ACID MOLECULE IN «GAUSSIAN» SOFTWARE." ИННОВАЦИОННЫЕ НАУЧНЫЕ ИССЛЕДОВАНИЯ 2023. 5-3(29) (June 18, 2023): 4–10. https://doi.org/10.5281/zenodo.8052720.

Full text
Abstract:
The article is devoted to the study of the mathematical model of the cinnamic acid molecule using the «Gaussian» software. A structural-dynamic model was constructed, on the basis of which the fundamental frequencies of vibrations of the functional groups of the molecule were calculated. The obtained data are presented in the form of a theoretically calculated infrared spectrum of the compound. A substantiation of the obtained IR spectrum is also given, based on the quantum mechanical behavior of individual atoms and radicals of the molecule. This work will be useful in carrying ou
APA, Harvard, Vancouver, ISO, and other styles
5

Buemi, Giuseppe. "Computational note on acetylacetone IR spectrum." Journal of Molecular Structure: THEOCHEM 808, no. 1-3 (2007): 167. http://dx.doi.org/10.1016/j.theochem.2007.01.009.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Drabińska, Beata, Katarzyna Dettlaff, Tomasz Ratajczak, et al. "Structural and Spectroscopic Properties of Isoconazole and Bifonazole—Experimental and Theoretical Studies." International Journal of Molecular Sciences 24, no. 1 (2022): 520. http://dx.doi.org/10.3390/ijms24010520.

Full text
Abstract:
The paper compares the experimental FT-IR, UV-vis, and 1H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different functionals. The results were compared with previously reported data related to their analogue, posaconazole. The analysis of calculated IR spectra with use of CAM-B3LYP (isoconazole) or B3LYP (bifonazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimental and theoretical UV spectra was observed with the use of B3LYP or wB97XD functionals for isoconazole or bifo
APA, Harvard, Vancouver, ISO, and other styles
7

Valcárcel, A., J. M. Ricart, F. Illas, and A. Clotet. "Theoretical Interpretation of the IR Spectrum of Propyne on Cu(111)." Journal of Physical Chemistry B 108, no. 47 (2004): 18297–305. http://dx.doi.org/10.1021/jp047103e.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Mitin, Alexander V. "Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules." Structural Chemistry 22, no. 2 (2011): 411–18. http://dx.doi.org/10.1007/s11224-011-9736-9.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Campos, Renan Borsoi, Fernando Wypych, and Harley Paiva Martins Filho. "Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite." International Journal of Quantum Chemistry 111, no. 9 (2011): 2137–48. http://dx.doi.org/10.1002/qua.22496.

Full text
APA, Harvard, Vancouver, ISO, and other styles
10

Campos, Renan Borsoi, Fernando Wypych, and Harley Paiva Martins Filho. "Theoretical estimates of the IR spectrum of water intercalated into kaolinite." International Journal of Quantum Chemistry 109, no. 3 (2009): 594–604. http://dx.doi.org/10.1002/qua.21823.

Full text
APA, Harvard, Vancouver, ISO, and other styles
More sources

Dissertations / Theses on the topic "Theoretical IR spectrum"

1

Humbert, François. "Contribution à l'effet de solvant : Étude expérimentale et théorique du comportement des intensités intégrées en spectroscopie infrarouge." Nancy 1, 1987. http://www.theses.fr/1987NAN10188.

Full text
Abstract:
Le comportement de l'intensité intégrée infrarouge a été observé pour divers vibrateurs correspondant soit à des molécules polaires (nitriles) soit à des molécules non polaires étudiées en solution dans de nombreux solvants polaires et non polaires sur tout le domaine de concentration. La théorie développée utilisant le modèle à cavité d'onsager conduit à une formulation reliant l'intensité intégrée d'une vibration de coordonnée normale Q aux dérivées de celles-ci par rapport à la coordonnée normale, ainsi qu'à la constante diélectrique du milieu et aux indices de réfraction du solvant et du s
APA, Harvard, Vancouver, ISO, and other styles
2

Brodbeck, Claude. "Transitions doubles induites par collisions dans des melanges gazeux comprimes." Paris 6, 1987. http://www.theses.fr/1987PA066285.

Full text
Abstract:
Etude des transitions doubles (simultanees) correspondant a l'absorption d'un seul photon par deux molecules en interaction pour les systemes gazeux comprimes : h::(2) + cf::(4) ou sf::(6), o::(2) ou n::(2) + sf::(6), n::(2) + co::(2). Determination de coefficients d'absorption binaire integres et des profils normalises que l'on compare aux valeurs theoriques calculees en utilisant le moment dipolaire induit et l'intensite de la transition induite en fonction des regles de selection sur les nombres quantiques. Choix des differents parametres caracterisant les deux molecules et leur potentiel d
APA, Harvard, Vancouver, ISO, and other styles
3

Alshahrani, Sahar. "A Theoretical Study of the Electronic Structures of Tetrahedral Boron-Halogen Complexes." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2019. http://digitalcommons.auctr.edu/cauetds/180.

Full text
Abstract:
This study addresses the structure and the bonding in the family of tetrahedral boranes. The specific molecules studied are the series B4X4 (X=H, F, Br, Cl, I), the series B4BrCl3, B4Br2Cl2, and B4Br3Cl and tetra-tert-butyl-tetraborane, t-Bu4B4. The research presented herein employs the Hartree-Fock Self Consistent Field (HFSCF), the Moller-Plesset second-order perturbation theory (MP2), and the Density Function Theory (DFT). A variety of basis sets was employed. Our calculations are the first theoretical studies of B4Br4, B4I4, B4BrCl3, B4Br2Cl2, and B4Br3Cl, and are also the first calculatio
APA, Harvard, Vancouver, ISO, and other styles
4

NGOM, ELHADJI ABIB. "Contribution a l'etude des spectres infrarouges de quelques rotateurs asymetriques d : :(2)s, d::(2)o, no::(2)." Paris 6, 1987. http://www.theses.fr/1987PA066552.

Full text
Abstract:
Analyse des spectres ir a haute resolution pour plusieurs niveaux d'energie des etats vibrationnels. Les niveaux deduits de l'experience ont ete reproduits a l'aide d'un hamiltonien. Les intensite de nombreuses raies mesures ont permis de determiner la derivee premiere du moment dipolaire et un spectre synthetique complet des bandes a ete calcule
APA, Harvard, Vancouver, ISO, and other styles
5

Sinyakova, Tatyana. "Experimental and theoretical studies of infrared spectroscopic signatures of key atmospheric molecules : carbon dioxide CO2 and monodeuterated methane CH3D." Thesis, Besançon, 2016. http://www.theses.fr/2016BESA2064.

Full text
Abstract:
Le présent travail de thèse a porté sur l’étude expérimentale et théorique de signatures spectroscopiques de molécules atmosphériques clés: CO2 et CH3D. 11 a été divise en partie expérimentale, consacrée aux mesures a haute pression des spectres IR CO2, et a la partie théorique, a. savoir le calcul des largeurs de ligne de collision pour CH3D perturbé par divers gaz. Dans la première partie, j'ai présenté des mesures &absorption de CO2 a haute pression a température ambiance dans l'intervalle spectral 600-9650 cm (sondes dans des études d’atmosphère planétaire) pour deux raisons principale
APA, Harvard, Vancouver, ISO, and other styles
6

Hemici, Mustapha. "Spectroscopie laser sur niveaux électroniques excités d'excimères et d'ions de gaz rares." Saint-Etienne, 1994. http://www.theses.fr/1994STET4015.

Full text
Abstract:
Des études des états excités d'excimères et d'ions de gaz rares ont été réalisées en combinant spectroscopie de l'ultraviolet du vide (VUV) et spectroscopie laser résolue en temps. Les états électroniques 1u, 0u- relaxés, de l'excimère de krypton sont préparés par une excitation atomique vuv fournie par l'émission monochromatisée d'un plasma laser d'argon. La réexcitation est réalisée par un laser à colorant accordable décalable en temps vis-à-vis de la première excitation. Cette réexcitation fournit une information d'une part purement moléculaire et d'autre part combinée atomique et moléculai
APA, Harvard, Vancouver, ISO, and other styles
7

Pezzotti, Simone. "DFT-MD simulations and theoretical SFG spectroscopy to characterize H-Bonded networks at aqueous interfaces : from hydrophobic to hydrophilic environments Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy 2D H-Bond Network as the Topmost Skin to the Air-Water Interface Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations Spectroscopic BIL-SFG Invariance Hides the Chaotropic Effect of Protons at the Air-Water Interface Molecular hydrophobicity at a macroscopically hydrophilic surface Graph theory for automatic structural recognition in molecular dynamics simulations DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment". Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLE008.

Full text
Abstract:
Améliorer notre connaissance de la structure de l'eau dans l'environnement spécial offert par une interface est essentiel pour la compréhension de nombreux phénomènes naturels et applications technologiques. Pour révéler cette structure interfaciale de l'eau, des techniques capables de fournir des informations microscopiques, de manière sélective, pour cette couche interfaciale (BIL) sont nécessaires. Dans le présent travail de thèse, nous avons donc étudié les interfaces aqueuses au niveau moléculaire, en couplant la modélisation théorique à partir de simulations DFT-MD avec les spectroscopie
APA, Harvard, Vancouver, ISO, and other styles
8

Jang, Gung-Jya, and 張耕嘉. "Theoretical studies for electronic properties of InN adsorption on Rutile TiO2(110) surface & Dissociative adsorption of CH3NH2 on Si(100)surface and molecular dynamic simulated IR spectra." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/20659664805100712300.

Full text
Abstract:
碩士<br>淡江大學<br>化學學系碩士班<br>97<br>In section I, DFT based calculation package(CATEP),GGA level exchange-correlation functional, ultra-soft pseudopotential, and plane-wave basis set were used to study the electronic properties of InN adsorbed Rutile TiO2(110)-1x1 and 2x1 surfaces. Our results showed that although changes of surface size and adsorption coverage might result in differences of adsorption structure and Eads, but the analysis of density of states indicates that the combination of InN and Rutile TiO2(110) is not propriate for the electron-injection process form InN to TiO2. By compar
APA, Harvard, Vancouver, ISO, and other styles

Books on the topic "Theoretical IR spectrum"

1

Dunne, Tim, Milja Kurki, and Steve Smith, eds. International Relations Theories. 5th ed. Oxford University Press, 2020. http://dx.doi.org/10.1093/hepl/9780198814443.001.0001.

Full text
Abstract:
The fifth edition of this text provides coverage of international relations theories and arguments. The chapters explore the full spectrum of theoretical perspectives and debates, ranging from the historically dominant traditions of realism, liberalism, and Marxism to poststructuralism, green theory, and Global IR. Each chapter is dedicated to a particular theory and features a case study that bridges theory and practice, and shows how theory can be used to explain real-world political dilemmas. Spotlights on key books and articles encourage readers to go beyond the textbook and explore import
APA, Harvard, Vancouver, ISO, and other styles

Book chapters on the topic "Theoretical IR spectrum"

1

Choi Jun-Ho and Cho Minhaeng. "Computational Linear and Nonlinear IR Spectroscopy of Amide I Vibrations in Proteins." In Advances in Biomedical Spectroscopy. IOS Press, 2009. https://doi.org/10.3233/978-1-60750-045-2-224.

Full text
Abstract:
Amide I vibrational spectra of proteins can provide critical information on secondary structure elements and structural inhomogeneity. Despite that there exist a number of linear and nonlinear vibrational spectroscopic studies reported, it has been quite difficult to quantitatively simulate the amide I vibrational spectra of polypeptides and proteins. To achieve this goal, we have developed theoretical and computational methods such as constrained molecular dynamics simulation, Hessian matrix reconstruction method, and fragmentation approximation to describe delocalized amide I normal modes of
APA, Harvard, Vancouver, ISO, and other styles
2

El Kassimi, Aziz, Mohammadine El Haddad, Rachid Laamari, Mamoune El Himri, Youness Achour, and Hicham Yazid. "Use of Natural Safiot Clay for the Removal of Chemical Substances From Aqueous Solutions by Adsorption: A Combined Experimental and Theoretical Study." In Mineralogy [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101605.

Full text
Abstract:
The main objective of this work was to investigate the potential of Natural Safiot Clay (NSC), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. For this, the effects of three factors controlling the adsorption process, such as initial dye concentration, adsorbent dose, and initial pH on the adsorption extent, were investigated and examined. The natural safiot clay was characterized using the following technique: energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy
APA, Harvard, Vancouver, ISO, and other styles
3

Basak, Tista, and Tushima Basak. "Recent Advances in Graphene Based Plasmonics." In Photonic Materials: Recent Advances and Emerging Applications. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815049756123010007.

Full text
Abstract:
Plasmonics is an emerging and fast-growing branch of science and technology that focuses on the coupling of light to the free electron density in metals, resulting in strong electromagnetic field enhancement due to confinement of light into sub-wavelength dimensions beyond the diffraction limit. The development of novel photonic and optoelectronic devices based on metal-based plasmonics is however plagued by the high loss at optical frequencies, originating partly from inter-band electronic transitions and lack of electrical tunability, practically limiting their potential applications in the
APA, Harvard, Vancouver, ISO, and other styles
4

Kubelka Jan, Bour Petr, and Keiderling Timothy A. "Quantum Mechanical Calculations of Peptide Vibrational Force Fields and Spectral Intensities." In Advances in Biomedical Spectroscopy. IOS Press, 2009. https://doi.org/10.3233/978-1-60750-045-2-178.

Full text
Abstract:
Vibrational spectra are frequently used for studies of the structure and dynamics of peptides and proteins. Structural interpretation of the experimental data, however, requires theoretical simulation of the spectra for model peptide geometries. Quantum mechanical, in particular density functional theory (DFT), methods have proven exceptionally valuable for calculations of the vibrational force fields and both IR and Raman intensities. A brief review of some recent trends in computation of molecular force fields and spectral intensities is presented. Particular attention is paid to experiments
APA, Harvard, Vancouver, ISO, and other styles
5

Samsonowicz M., Regulska E., and Lewandowski W. "Spectroscopic (FT-IR, Raman, NMR) and DFT quantum chemical studies on phenoxyacetic acid and its sodium salt." In Advances in Biomedical Spectroscopy. IOS Press, 2013. https://doi.org/10.3233/978-1-61499-184-7-235.

Full text
Abstract:
FT-IR, Raman and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G**method. The atomic charges were calculated by Mulliken, NPA (Natural Population Analysis), APT (Atomic Polar Tensor), MK (Merz&amp;ndash;Singh&amp;ndash;Kollman method) and ChelpG (Charges from electrostatic potentials using Grid based method) methods. Geometric as well as magnetic aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra
APA, Harvard, Vancouver, ISO, and other styles
6

Regulska E., Samsonowicz M., Świsłocka R., and Lewandowski W. "Theoretical and experimental studies on alkali metal phenoxyacetates." In Advances in Biomedical Spectroscopy. IOS Press, 2013. https://doi.org/10.3233/978-1-61499-184-7-227.

Full text
Abstract:
Optimized geometrical structures of alkali metal phenoxyacetates were obtained using B3LYP/6-311++G**method. Geometric and magnetic aromaticity indices, dipole moments and energies were calculated. Atomic charges on the atoms of phenoxyacetic acid molecule and its alkali metal salts were calculated by Mulliken, APT (Atomic Polar Tensor), NPA (Natural Population Analysis), MK (Merz&amp;ndash;Singh&amp;ndash;Kollman method) and ChelpG (Charges from electrostatic potentials using Grid based method) methods. The theoretical wavenumbers and intensities of IR as well as chemical shifts in NMR spectr
APA, Harvard, Vancouver, ISO, and other styles
7

Fischer, Eric W., and Peter Saalfrank. "A theoretical chemistry approach to vibro-polaritonic chemistry with application to infrared spectroscopy and reaction kinetics." In Chemical Modelling. Royal Society of Chemistry, 2024. https://doi.org/10.1039/9781837672554-00137.

Full text
Abstract:
The emerging interdisciplinary research field of vibro-polaritonic chemistry exploits the concept of vibrational strong coupling (VSC) to shape chemical reactivity and molecular properties. Vibro-polaritonic chemistry employs optical Fabry–Pérot cavities as a novel light source, which provide access to VSC between confined infrared (IR) radiation modes and molecular (ro)vibrational degrees of freedom. VSC induces the formation of light–matter hybrid states known as vibrational polaritons, which are experimentally characterized by a paradigmatic doublet signature in linear IR spectra. Mechanist
APA, Harvard, Vancouver, ISO, and other styles
8

Schmitz, Matthias, and Paul Tavan. "On the art of computing the IR spectra of molecules in the condensed phase." In Modern Methods for Theoretical Physical Chemistry of Biopolymers. Elsevier, 2006. http://dx.doi.org/10.1016/b978-044452220-7/50072-1.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Parambil Safna Hussan, Kodakkat, Indulekha Jayarajan Jithin Raj, Sailaja Urpayil, and Mohamed Shahin Thayyil. "Studies on Histamine H2-Receptor Antagonists by Using Density Functional Theory." In Drug Design - Novel Advances in the Omics Field and Applications [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.95322.

Full text
Abstract:
Density functional theory (DFT) is a quantum mechanical approach used to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. In this work, we have used DFT/B3LYP/6-31+G(d) level of theory to get insight into the molecular geometry and thermochemical properties of histamine H2-receptor antagonists. Histamine H2-receptor antagonists or H2 blockers are a group of pharmaceutical ingredients that reduce the amount of acid produced by the cells in the lining of the stomach. The potential H2 blockers inclu
APA, Harvard, Vancouver, ISO, and other styles
10

Putz, Mihai V., Marina A. Tudoran, Marius C. Mirica, et al. "Sustainable Design of Photovoltaics." In Renewable and Alternative Energy. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-1671-2.ch013.

Full text
Abstract:
With the ever present-to-future need of renewable energy the main features of photo-electrochemistry processes are reviewed and described from the perspective of devices phenomenology serving to sustainable design of photovoltaics, while providing the quantum insight in terms of data observability and interpretation. At the same time, the photovoltaic cell “enriched” with quantum dots is presented as a “milestone for obtaining green energy”, a perspective opened by the developing of recent nanotechnology. Nevertheless, this new approach is referring to both theoretical and experimental aspects
APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Theoretical IR spectrum"

1

Dipippo, William, Bong Jae Lee, and Keunhan Park. "Theoretical Investigation of Tip-Based Nanoscale Infrared Spectroscopy." In ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/ht2009-88538.

Full text
Abstract:
The ability to conduct the chemical analysis of materials with the nanoscale spatial resolution has been a long term thrust in many science and engineering communities. Although several techniques such as chemical force microscopy [1] and tip-enhanced Raman spectroscopy [2] have been developed for the nanoscale chemical analysis, there still exist technical challenges in routinely achieving a full spectrum of chemical information at the nanoscale. The main objective of this study is to propose a novel tip-based nanoscale infrared (IR) spectroscopy by combining the atomic force microscopy (AFM)
APA, Harvard, Vancouver, ISO, and other styles
2

Haran, Gilad, Klaas Wynne, Chris C. Moser, P. Leslie Dutton, and Robin M. Hochstrasser. "Femtosecond Infrared Studies of Photosynthetic Reaction Centers: New Charge Transfer Bands and Ultrafast Energy Redistribution." In International Conference on Ultrafast Phenomena. Optica Publishing Group, 1996. http://dx.doi.org/10.1364/up.1996.tud.1.

Full text
Abstract:
An accurate description of the mechanism of the primary electron transfer process in Photosynthetic Reaction Centers requires a full elucidation of the electronic structure of the cofactors involved in the process. In order to characterize low-lying excited states of reaction centers we performed ultrafast visible pump/ IR probe experiments. The mid- to near-IR difference spectra of optically pumped and unpumped Reaction Centers were recorded over a time range circa 0.1 to 20 ps (Wynne et al., 1996), allowing us to isolate kinetically the transient electronic spectra of the excited special pai
APA, Harvard, Vancouver, ISO, and other styles
3

Scoles, G. "Infrared laser spectroscopy of cluster beams." In OSA Annual Meeting. Optica Publishing Group, 1987. http://dx.doi.org/10.1364/oam.1987.thb1.

Full text
Abstract:
The evolution of the IR spectrum in the 10-μm region of the spectra of a molecule embedded in a noble gas cluster as a function of cluster size is discussed from both the experimental and theoretical points of view. In particular, the ability of this technique for giving information on the state of aggregation and structure of the cluster is evaluated. The fact that different molecule/solvent combinations behave very differently is documented. The probability for a molecule to reside on the surface of the cluster vs the probability of being fully coated by the solvent atoms is evaluated with t
APA, Harvard, Vancouver, ISO, and other styles
4

Herbert, T., R. M. Macfarlane, and W. Lenth. "Mode control of a blue Er:YLiF4 upconversion laser using Zeeman tuning." In OSA Annual Meeting. Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.fb3.

Full text
Abstract:
A number of visible upconversion lasers have been demonstrated using near-IR sources to pump short monolithic laser crystals doped with Er3+, Nd3+, or Tm3+ ions at low temperatures.1,2 In many cases the spectral widths of the emission lines were comparable with the frequency spacing of the cavity modes, and the upconversion lasers operated in a single longitudinal mode. Recently, blue laser operation at 469.7 nm was achieved by using red or near-IR dye laser radiation for upconversion pumping of a 3.6-mm-long laser crystal of Er:YLiF4 with mirror coatings directly applied to the spherically (r
APA, Harvard, Vancouver, ISO, and other styles
5

Pouchan, Claude, Rémi Marchal, and Shinsuke Hayashi. "Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters." In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4906666.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Kitani, Takumu, and Tatiana Zolotoukhina. "MD Evaluation of the IR Spectra of DNA Bases in the Process of Transport Through Graphene Nanopore." In ASME 2015 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems collocated with the ASME 2015 13th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/ipack2015-48298.

Full text
Abstract:
Development of the 1D and 2D IR spectroscopy of small organic molecules and clusters opens yet another way of possible identification of small organic molecules in the state of motion in the graphene nanopore scanning device. With the advantage of obtaining qualitative and at least semi-quantitative information of specimens real-time and non-invasively, vibrational spectroscopy techniques, infrared (IR) and Raman have become more and more important in the analysis of biomolecular samples. At present, the sensitivity and spatial resolution of these techniques stands at the challenge of the dete
APA, Harvard, Vancouver, ISO, and other styles
7

Biricik, V. Warren, and Samuel J. Holmes. "Boron nitride protective/antireflective coatings for mid-IR wavelength applications." In OSA Annual Meeting. Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.wp3.

Full text
Abstract:
Boron nitride is a hard coating material and is highly transparent in the mid infrared wavelengths. The index of refraction of boron nitride in this wavelength region is dispersive and can be described by a sixth order Pelletier formula. A single layer boron nitride protective/antireflective coating was designed to maximize spectral transmittance over a wide range of angles of incidence using a merit function consisting of a transmission expression averaged over the spectral and angular ranges. The optimized boron nitride protective/antireflective coating on zinc selenide substrates was fabric
APA, Harvard, Vancouver, ISO, and other styles
8

Volz, Frederic E. "IR extinction by mixed particles." In OSA Annual Meeting. Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.mf5.

Full text
Abstract:
Most aerosol particles are of mixed composition. This raises the question of shifts and distortion of the IR bands of their constituents. Shifts of as much as −40 cm-1 have been found in wide-spaced bands of dry submicrometer particles consisting of internal mixes of alkali salts that were obtained by spraying solutions. Furthermore, overlapping bands merged. This was not observed with weaker and broader bands of ammonia salts. Comparison of these observations with theory is difficult because observed bands of small particles, especially if they are spheres, are much wider than is predicted by
APA, Harvard, Vancouver, ISO, and other styles
9

Ristivojević, Nikola, Dušan Dimić, Marko Đošić, et al. "SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.450r.

Full text
Abstract:
Anabolic steroids are a group of commonly counterfeit substances used by individuals who want to gain weight and muscles. Testosterone propionate (TP), an ester analog of testosterone, belongs to this group and its spectroscopic analysis is important especially when it is improperly labeled and misused. In this contribution quantum chemical methods, at the B3LYP/6- 311++G(d,p) level of theory, were applied for the prediction of the vibrational (IR and Raman) and UV-VIS spectra of TP. The applicability of the chosen level of theory was proven based on the comparison between experimental and the
APA, Harvard, Vancouver, ISO, and other styles
10

Milosavljević, Marija, Aleksandra Rakić, and Dušan Dimić. "Structural, spectroscopic, and molecular docking analysis of isoproterenol." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.383m.

Full text
Abstract:
Isoproterenol (ISO) is a non-selective β adrenoceptor agonist structurally similar to epinephrine and norepinephrine. In this contribution, the structure of ISO was optimized by several common functionals (B3LYP, CAM-B3LYP, B3PW91, M06-2X, and M05-2X) in conjunction with 6-311++G(d,p) level of theory. The appropriate level of theory (M05-2X/6-311++G(d,p)) was determined by a comparison between experimental bond lengths and angles. The experimental and theoretical IR spectra were obtained, and a high resemblance between them was observed, with the positions of the most intense bands being well
APA, Harvard, Vancouver, ISO, and other styles

Reports on the topic "Theoretical IR spectrum"

1

Lawson, Del R., Daniel L. Feldheim, Colby A. Foss, Peter K. Dorhoug, and C. M. Elliott. Near-IR Absorption Spectra for the Buckminsterfullerene Anions: An Experimental and Theoretical Study. Defense Technical Information Center, 1992. http://dx.doi.org/10.21236/ada250532.

Full text
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'Theoretical IR spectrum' for particular source types:
Journal articles
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography