Relevant bibliographies by topics / Quantum chemical/ab initio calculations

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

Academic literature on the topic 'Quantum chemical/ab initio calculations'

Author: Grafiati
Published: 11 December 2022
Last updated: 31 July 2025

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Journal articles on the topic "Quantum chemical/ab initio calculations"

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Alessio, Maristella, Florian A. Bischoff, and Joachim Sauer. "Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface." Physical Chemistry Chemical Physics 20, no. 15 (2018): 9760–69. http://dx.doi.org/10.1039/c7cp08083b.

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Jerosimic, Stanka, and Miljenko Peric. "Use of the group theory for classification of electronic states of acetylene." Journal of the Serbian Chemical Society 68, no. 4-5 (2003): 363–81. http://dx.doi.org/10.2298/jsc0305363j.

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The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations. The results of this analysis are compared with those obtained by explicit ab initio calculations. It is shown that the global structure of the electronic spectrum can be reproduced/predicted without carrying out detailed ab initio calculations. .
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Danielsson, Örjan, Xun Li, Lars Ojamäe, Erik Janzén, Henrik Pedersen, and Urban Forsberg. "A model for carbon incorporation from trimethyl gallium in chemical vapor deposition of gallium nitride." Journal of Materials Chemistry C 4, no. 4 (2016): 863–71. http://dx.doi.org/10.1039/c5tc03989d.

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Timokhina, Helen N., Alexander A. Ovchinnikov, and Konstantin V. Bozhenko. "Ab initio quantum chemical calculations of a cluster C8H12." International Journal of Quantum Chemistry 88, no. 4 (2002): 433–35. http://dx.doi.org/10.1002/qua.10191.

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Shirai, Soichi, and Shinji Inagaki. "Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas." New Journal of Chemistry 45, no. 13 (2021): 6120–28. http://dx.doi.org/10.1039/d0nj05586g.

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Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations." BIBECHANA 8 (January 15, 2012): 73–80. http://dx.doi.org/10.3126/bibechana.v8i0.4923.

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In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of YHCl have been determined by using ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The calculated wavenumbers are scaled by a proper scaling factor. A selected number of vibrational assignments are provided for the observed Raman and IR spectra. Keywords: YHCl; vibrational spectroscopy; ESP; ab initio and DFT calculationsDOI: http://dx.doi.org/10.3
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ZHANG, D. W., and J. Z. H. ZHANG. "FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES." Journal of Theoretical and Computational Chemistry 03, no. 01 (2004): 43–49. http://dx.doi.org/10.1142/s0219633604000891.

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A method to perform full quantum mechanical (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been developed. This new scheme, named molecular fractionation with conjugate caps (MFCC), decomposes a protein molecule into amino acid-based fragments. These individual fragments are properly treated to preserve the chemical property of the bonds that are cut. Through proper combination of interaction energies between the molecule and individual fragments and their conjugate caps, the full protein-molecule interaction energy can be obtained to a high d
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Kozlov S. V. and Pazyuk E. A. "Energetic and radiative properties of the A-=SUP=-2-=/SUP=-Sigma-=SUP=-+-=/SUP=--X-=SUP=-2-=/SUP=- system of the OH radical: ab initio calculation and non-adiabatic simulation." Optics and Spectroscopy 130, no. 12 (2022): 1517. http://dx.doi.org/10.21883/eos.2022.12.55236.4015-22.

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A quantum-chemical model for non-adiabatic simulation of the energetic and radiative properties of the A2Sigma+-X2 system of the OH radical is presented. The electronic structure parameters (potential energy functions and electronic matrix elements of the spin-orbit and the electron-rotation interactions) are obtained by means of ab initio calculation. The reliability of the performed calculations is confirmed by comparing ab initio estimates with experimental values for the spin-orbit splitting, the -doubling parameters of the X2 state, and the γ-doubling of the A2Sigma+ state. The frequencie
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Tokar, Andrey, and Olga Chigvintseva. "The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides." Chemistry & Chemical Technology 15, no. 1 (2021): 9–15. http://dx.doi.org/10.23939/chcht15.01.009.

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Some features of hydrogen bonding effects for the phenylon polymer matrix filled with a terlon fiber have been investigated at ab initio approximation. The results of calculations for isolated and dimerized structural forms of N-phenylbenzamide as a model compound are in good agreement with the spectral data for this composite material building.
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Yang, Tianxiao, Satoru Tsushima, and Atsuyuki Suzuki. "Thermochemical study of uranium by ab initio quantum chemical calculations." Journal of Nuclear Fuel Cycle and Environment 7, no. 1 (2001): 75–80. http://dx.doi.org/10.3327/jnuce.7.75.

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Dissertations / Theses on the topic "Quantum chemical/ab initio calculations"

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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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Bhowmick, Somnath. "Theory on lower bound energy and quantum chemical study of the interaction between lithium clusters and fluorine/fluoride." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4394.

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En chimie quantique, le principe variationnel est largement utilisé pour calculer la limite supérieure de l'énergie exacte d'un système atomique ou moléculaire. Des méthodes pour calculer la valeur limite inférieure de l'énergie existent mais sont bien moins connues. Une méthode précise pour calculer une telle limite inférieure permettrait de fournir une barre d'erreur théorique pour toute méthode de chimie quantique. Nous avons appliqué des méthodes de type variance pour calculer différentes énergies limites inférieures de l'atome d'hydrogène en utilisant des fonctions de base gaussiennes. L'
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Bhowmick, Somnath. "Theory on lower bound energy and quantum chemical study of the interaction between lithium clusters and fluorine/fluoride." Electronic Thesis or Diss., Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4394.

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En chimie quantique, le principe variationnel est largement utilisé pour calculer la limite supérieure de l'énergie exacte d'un système atomique ou moléculaire. Des méthodes pour calculer la valeur limite inférieure de l'énergie existent mais sont bien moins connues. Une méthode précise pour calculer une telle limite inférieure permettrait de fournir une barre d'erreur théorique pour toute méthode de chimie quantique. Nous avons appliqué des méthodes de type variance pour calculer différentes énergies limites inférieures de l'atome d'hydrogène en utilisant des fonctions de base gaussiennes. L'
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Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix p
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CENEDESE, SIMONE. "CHALLENGING QUESTIONS IN CHEMISTRY: THE SYNERGIC ROLE OF AB-INITIO CALCULATIONS, X-RAY DERIVED CHARGE DENSITIES AND MODERN TOPOLOGICAL APPROACHES TO BONDING." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/167912.

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This work deals with the role ab-initio calculations have in supporting and, when needed, helping to clarify the meaning of experimental findings. Furthermore, the extra information one gets from the wavefunction, that is the knowledge of the density matrix and of the pair density, both customarily unavailable from experiment, has revealed of uttermost importance in the study of the challenging chemical bond features investigated in this thesis. The charge densities of FeX2 marcasitic compounds, of crystalline K2SO4 and of a reference compound for magnetically active coordination polymers Zn(
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Jiang, Ji. "Modélisation quantique des agrégats d'hélium dopés." Phd thesis, Université Paris-Est, 2013. http://tel.archives-ouvertes.fr/tel-00861164.

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La photo-dissociation d'une molécule comme CH3I dans l'agrégat d'hélium présente un grand intérêt pour comprendre la recombinaison et la solvatation des photo-fragments après la dissociation dans un liquide quantique. Après la recombinaison certaines structures de D@Hen(D= Ar^+, I^q, q= -1, 0, +1, +2) montrent les stabilités particulières avec les nombres magiques bien définis. Notre but ultime est d'étudier théoriquement la dynamique de la photo-dissociation de CH3I dans les agrégats d'hélium et de comparer avec les résultats expérimentaux disponibles dans la littérature. Notre recherche prél
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Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia
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Haynes, P. "Linear-scaling methods in ab initio quantum-mechanical calculations." Thesis, University of Cambridge, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.603888.

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The work described in this dissertation concerns the development of new methods for performing computer simulations of real materials from first principles or <I>ab initio </I>i.e. using the fundamental equations of quantum mechanics and only well-controlled approximations. In particular, these methods have been developed within the framework of density-functional theory and therefore lie in the realms of both quantum chemistry and computational condensed matter physics. The work is particularly concerned with methods which are efficient in the sense that the computational effort required scal
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Rich, Brian. "Ab Initio Quantum Chemistry Calculations of Phosphorous Oxide Caged Cluster Compounds." Digital Commons @ East Tennessee State University, 2013. https://dc.etsu.edu/honors/174.

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The objective of my thesis was to add to a catalogue of molecular structures that is being compiled as a part of the Standoff Detection Project. The optimized geometry of P8O20 and P20O20 were calculated using restricted Hartree-Fock Theory, using the standard quantum mechanics and computational chemistry programs ECCÈ and NWChem. Unfortunately, due to the extremely time consuming nature of these calculations there was not enough time to complete the calculations for P24O48 and P24O60.
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Nazé, Cédric. "Relativistic ab initio calculations of isotope shifts." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209637.

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Quand les effets de la masse finie du noyau et de la distribution de charge spatiale sont pris en compte dans l’Hamiltonien décrivant un système atomique, les isotopes d’un élément, caractérisés par le même nombre de protons mais un nombre différent de neutrons, ont des niveaux d’énergie électronique différents. Le déplacement entre les niveaux d’énergie (pour un même état quantique) de deux isotopes différents est appelé le déplacement isotopique de niveau. De manière générale, on peut distinguer les déplacements isotopiques de champ (field shift) et les déplacements isotopiques de masse (mas
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Books on the topic "Quantum chemical/ab initio calculations"

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Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Springer-Verlag, 1994.

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Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Springer-Verlag, 1993.

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Poirier, Raymond. Handbook of Gaussian basis sets: A compendium for Ab-initio molecular orbital calculations. Elsevier, 1985.

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H, Phillips Donald, and Langley Research Center, eds. An ab initio investigation of possible intermediates in the reaction of hydroxy and hydroperoxyl radicals. National Aeronautics and Space Administration, Langley Research Center, 1985.

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Cook, David B., and D. B. Cook. AB Initio Valence Calculations in Chemistry. Wiley & Sons, Incorporated, John, 2013.

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Urban, Miroslav, and Petr Carsky. Ab Initio Calculations: Methods and Applications in Chemistry. Springer, 2012.

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Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Advances in Chemical Physics, AB Initio Methods in Quantum Chemistry II. Wiley & Sons Canada, Limited, John, 2009.

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Lawley, Kenneth P. Ab Initio Methods in Quantum Chemistry/Part 2 (Advances in Chemical Physics). John Wiley & Sons Inc, 1987.

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Book chapters on the topic "Quantum chemical/ab initio calculations"

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Nakatsuji, Hiroshi. "Metal Chemical Shifts in NMR Spectroscopy — Ab Initio Calculations and Predictive Models." In Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-009-5474-8_14.

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Staemmler, V. "Quantum Chemical ab initio Calculations for the Adsorption of Small Molecules on NiO(100)." In Adsorption on Ordered Surfaces of Ionic Solids and Thin Films. Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-78632-7_16.

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Perić, M., B. Engels, and S. D. Peyerimhoff. "Theoretical Spectroscopy on Small Molecules: Ab initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules." In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0193-6_7.

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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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Browne, J. C., and F. A. Matsen. "Ab Initio Calculations on Small Molecules." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143735.ch4.

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Ben-Nun, Michal, and Todd J. Martínez. "Ab Initio Quantum Molecular Dynamics." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2002. http://dx.doi.org/10.1002/0471264318.ch7.

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Claxton, T. A. "Ab initio Calculations on Muonium Adducts of Fullerenes." In Strategies and Applications in Quantum Chemistry. Springer Netherlands, 1996. http://dx.doi.org/10.1007/0-306-46930-8_31.

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Kassimi, Noureddin El-Bakali, and Ajit J. Thakkar. "Polarizabilities of Amino Acids: Additive Models and Ab Initio Calculations." In Quantum Biochemistry. Wiley-VCH Verlag GmbH & Co. KGaA, 2010. http://dx.doi.org/10.1002/9783527629213.ch12.

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Rohmer, M. M. "Electronic Structure of Metallloporphyrins. Ab Initio CI Calculations." In Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4656-9_27.

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Ladik, János J. "Examples of Ab Initio Calculations on Quasi-One-Dimensional Polymers." In Quantum Theory of Polymers as Solids. Springer US, 1988. http://dx.doi.org/10.1007/978-1-4684-5233-4_3.

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Conference papers on the topic "Quantum chemical/ab initio calculations"

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Saravanan, A. V. Sai, B. Abishek, and R. Anantharaj. "Ab initio quantum chemical calculations of the interaction between radioactive elements and imidazolium based ionic liquids." In 9TH NATIONAL CONFERENCE ON THERMOPHYSICAL PROPERTIES (NCTP-2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5031726.

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Fulscher, Markus P., Per-Ake Malmqvist, and Bjorn O. Roos. "Ab initio quantum chemical calculations of excitation energies and transition moments for the nucleic acid base monomers." In OE/LASE '90, 14-19 Jan., Los Angeles, CA, edited by Joseph R. Lakowicz. SPIE, 1990. http://dx.doi.org/10.1117/12.17698.

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Kayaba, Tomoo, Akinori Inoue, Masumi Saka, and Hiroyuki Abé. "Study of Nucleation of Diamond on Silicon Substrate by Ab-Initio Molecular Dynamics." In ASME 1998 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1998. http://dx.doi.org/10.1115/imece1998-0432.

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Abstract The diamond film has been drawn attention for the electronic devices used in higher temperature or the coating of cutting bytes used for the super hard aluminum because high quality diamond film has recently been able to be synthesized cheaply from the gas phase, using the CVD (Chemical Vapor Deposition) method. Diamond thin film has been confirmed to be connected to the substrate at the place around the nuclei grown at the beginning of deposition. In this paper, in order to solve fundamental process of the nucleation of the diamond based on quantum mechanics, ab-initio molecular dyna
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Rosenwaks, S. "Applications of Nonlinear Optics Methods in Molecular Dynamics Studies." In The European Conference on Lasers and Electro-Optics. Optica Publishing Group, 1996. http://dx.doi.org/10.1364/cleo_europe.1996.cwc1.

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The possibility of directing the course of chemical reactions by photoexcitation of specific modes of nuclear motion, so called mode-selective chemistry, continues to intrigue physicists, chemists and biologists. In this presentation we will address the application of stimulated Raman excitation, coherent anti-Stokes Raman scattering, overtone infrared excitation, laser induced fluorescence and multiphoton ionization techniques to preparation and detection of particular rovibrational states of the parent and product species in photodissociation and reactions of small molecules. Bond- and mode-
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Wagnière, Georges H., and Jürgen B. Hutter. "Theoretical Considerations on Second-Order Nonlinearities of Organic Molecules." In Nonlinear Optical Properties of Materials. Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.ma2.

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It is now widely recognized that the long-wavelength second-order nonlinear optical properties of organic molecules which absorb in the visible or near-UV, may be reasonably well interpreted by semiempirical quantum chemical calculations. Methods such as PPP (taking into account only π electrons), CNDO or INDO (including also σ valence electrons), are generally used in conjunction with the sum-over-states expressions to obtain the tensor elements of β(ω1 + ω2; −ω1, −ω2). Such calculations may predict correct orders of magnitude, show the relative influence of donor and acceptor substituents, a
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Yokojima, Satoshi, Qi Gao, Shinichiro Nakamura, Dong-Qing Wei, and Xi-Jun Wang. "Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108368.

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Tamulis, Arvydas, Zilvinas Rinkevicius, Jelena Tamuliene, Vykintas Tamulis, Mindaugas L. Balevicius, and Andrzej Graja. "Ab initio quantum chemical design of supermolecule logical devices." In Symposium on Integrated Optics, edited by James G. Grote and Randy A. Heyler. SPIE, 2001. http://dx.doi.org/10.1117/12.426905.

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Kalinski, Matt. "Quantum phases in Bose-Einstein condensate within ab-initio calculations." In Frontiers in Optics. OSA, 2005. http://dx.doi.org/10.1364/fio.2005.jtuc62.

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Babkin, V. A., A. V. Ignatov, M. V. Reshetnikova, et al. "Quantum-Chemical Analysis of Hetacillin Molecule via DFT and AB INITIO Methods." In The International Conference “Health and wellbeing in modern society” (ICHW 2020). Atlantis Press, 2020. http://dx.doi.org/10.2991/ahsr.k.201001.065.

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Simpson, C. Q., and R. D. Gdanski. "The Investigation of the Corrosion Inhibition Mechanism Utilizing AB Initio Quantum Mechanical Calculations." In SPE International Symposium on Oilfield Chemistry. Society of Petroleum Engineers, 1993. http://dx.doi.org/10.2118/25216-ms.

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Reports on the topic "Quantum chemical/ab initio calculations"

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Colvin, M. E., J. S. Nelson, and E. Mori. Grid-based methods for biochemical ab initio quantum chemical applications. Office of Scientific and Technical Information (OSTI), 1997. http://dx.doi.org/10.2172/475623.

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Tamulis, Arvydas, and Jelena Tamuliene. Ab Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines and Molecular Logical Devices. Defense Technical Information Center, 2001. http://dx.doi.org/10.21236/ada388289.

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