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Relevant bibliographies by topics / Hartree-Fock and DFT Studies

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Academic literature on the topic 'Hartree-Fock and DFT Studies'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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Journal articles on the topic "Hartree-Fock and DFT Studies"

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Neville, J. J., Y. Zheng, B. P. Hollebone, et al. "EMS studies of larger molecules of chemical and biochemical interest." Canadian Journal of Physics 74, no. 11-12 (1996): 773–81. http://dx.doi.org/10.1139/p96-111.

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The challenges involved in extending electron momentum spectroscopy (EMS) studies beyond small polyatomic molecules to more complicated systems are discussed. EMS results for the highest occupied (frontier) molecular orbitals of glycine (NH2CH2COOH) and dimethoxymethane ((CH3O)2CH2) demonstrate possible approaches to overcoming such challenges as closely spaced valence orbitals, low volatility, and the conformational mobility of the target compound. The increased sensitivity available from recently developed multichannel electron momentum spectrometers is a key factor in overcoming these chall

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Maley, S. M., and R. C. Mawhinney. "How the Amount of Hartree-Fock Exchange Affects the Observation of the Pseudo Jahn-Teller Effect." Journal of Physics: Conference Series 2769, no. 1 (2024): 012003. http://dx.doi.org/10.1088/1742-6596/2769/1/012003.

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Abstract Heavy group 14 analogs of planar carbon molecules are well known to prefer bent or pyramidalized geometries. The pseudo Jahn-Teller effect (pJTE) is a general approach to understanding the origin of such molecular geometries. Computationally intensive multi-reference post Hartree-Fock methods are generally required to obtain values relevant to the pJTE. However, an alternative approach, using more computationally efficient density functional theory (DFT) and fitting a model vibronic Hamiltonian, can account for the pJTE parameters. Previous studies have detailed the effect of both int

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K h u d a y k u l o v, B., A. A b s a n o v, U. H o l i k u l o v, and B. I l t a z a r o v. "STUDY OF FORMAMIDE - WATER COMPLEXES WITH RAMAN SPECTROSCOPY AND THEORETICAL CALCULATIONS." 2022-yil, 3-son (133/1) ANIQ FANLAR SERIYASI 5, no. 129/2 (2021): 1–10. http://dx.doi.org/10.59251/2181-1296.v5.1292.878.

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: In this work, the geometric optimization of molecular complexes in aqueous solutions of an isolated formamide molecule in three different methods: Hartree-Fock (HF), density function theory (DFT) and the second order Møller–Plesset (MP2) pertrubation theory studied on the set of bases 6-311++G (2d, p).

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Mohandass, P., S. Perumal, S. T. R. Dhanasekaran, P. Padmavathi, and K. K. Mothilal. "Spectroscopic Investigations, Computational Studies and Molecular Properties of Naphthalene Derivatives." Shanlax International Journal of Arts, Science and Humanities 9, S1-May (2022): 47–69. http://dx.doi.org/10.34293/sijash.v9is1-may.5944.

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Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) and 1-nitroso-2-naphthol (nnol) using both Ab initio HF and DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties and vibrational spectra of nsa, nnol and npa were calculated and analyzed. Geometrical optimizations of the nsa, nnol and npa molecules were done by Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,2p) basis set. The optimized molecular geomet

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Zavodnik, Valery, Adam Stash, Vladimir Tsirelson, Roelof de Vries, and Dirk Feil. "Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results." Acta Crystallographica Section B Structural Science 55, no. 1 (1999): 45–54. http://dx.doi.org/10.1107/s0108768198005746.

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The electron-density distribution in urea, CO(NH2)2, was studied by high-precision single-crystal X-ray diffraction analysis at 148 (1) K. An experimental correction for TDS was applied to the X-ray intensities. R merge(F 2) = 0.015. The displacement parameters agree quite well with results from neutron diffraction. The deformation density was obtained by refinement of 145 unique low-order reflections with the Hansen & Coppens [Acta Cryst. (1978), A34, 909–921] multipole model, resulting in R = 0.008, wR = 0.011 and S = 1.09. Orbital calculations were carried out applying different potenti

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Thangarasu, S., V. Siva, A. Shameem, A. Murugan, S. Athimoolam, and S. Asath Bahadur. "Structural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods." Asian Journal of Chemistry 33, no. 8 (2021): 1905–10. http://dx.doi.org/10.14233/ajchem.2021.23201.

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Guanidinium nitrate, a non-linear optical material has been systematically studied through quantum chemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontier molecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mulliken population analyses were carried out for the optimized molecular geometry by HF and B3LYP methods with 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have been calculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electron delocalization on the gu

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Kumar, Vibha, Seema Baniwal, and Deepa Saini. "COMPUTATIONAL STUDIES ON CAGE/NON-CAGE STRUCTURES OF OCTACARBORANE DIANION SERIES." Annals of Science and Allied Research 2, no. 1 (2024): 1–9. https://doi.org/10.5281/zenodo.12596721.

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Only cage structures of octacarborane have been reported in the literature, some stable non-cage structures for the same have been found for the first time in this work. A complete isoelectronic dianion series of carboranes of B<sub>8</sub>H<sub>8</sub><sup>2</sup>- have been investigated, each time a B-H unit being replaced by a bare carbon hence forming a dianion series of general formula C<sub>n</sub>B<sub>8-n</sub>H<sub>8-n</sub><sup>2-</sup> (n=1-8). The work has been carried out using Gaussian98 software at Hartree-Fock and DFT levels using 6-31G basis sets both with and without polariza

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Kanakaraju, R., and P. Kolandaivel. "Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules." International Journal of Molecular Sciences 3, no. 7 (2002): 777–89. http://dx.doi.org/10.3390/i3070777.

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Amara, Sarah, Noureddine Tchouar, and Salah Belaidi. "Computational Study of some Double Headed Acyclo-C-Nucleosides." International Letters of Chemistry, Physics and Astronomy 61 (November 2015): 1–11. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.61.1.

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In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Dens

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Amara, Sarah, Noureddine Tchouar, and Salah Belaidi. "Computational Study of some Double Headed Acyclo-C-Nucleosides." International Letters of Chemistry, Physics and Astronomy 61 (November 3, 2015): 1–11. http://dx.doi.org/10.56431/p-old94x.

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In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Dens

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Dissertations / Theses on the topic "Hartree-Fock and DFT Studies"

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Mizouti, Hideo. "Unrestricted Hartree-Fock and Resonating Hartree-Fock Studies of Electronic Structures of Ions of m-Phenylenebis (phenylmethylene)." 京都大学 (Kyoto University), 1997. http://hdl.handle.net/2433/202425.

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Sert, Yusuf Ucun Fatih. "Hatree-Fock (HF) ve Yoğunluk Fonksiyon Teori (DFT) metotlarıyla 2-, 3- ve 4- Triflorometilbenzaldehit moleküllerinin titreşimsel analizleri ve moleküler yapıları /." Isparta : SDÜ Fen Bilimleri Enstitüsü, 2008. http://tez.sdu.edu.tr/Tezler/TF01170.pdf.

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Thulasi, Sunita. "Theory of the two-dimensional airy electron gas Hartee-Fock and density-functional studies /." Diss., Columbia, Mo. : University of Missouri-Columbia, 2006. http://hdl.handle.net/10355/4111.

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Thesis (Ph. D.)--University of Missouri-Columbia, 2006.<br>The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.

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Karlsson, Daniel. "Theoretical studies of optical absorption in low-bandgap polymers." Thesis, Linköping University, The Department of Physics, Chemistry and Biology, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-4349.

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<p>The absorption spectra of a recently designed low-bandgap conjugated polymer has been studied using the semi-empirical method ZINDO and TDDFT/B3LYP/6-31G. The vertical excitation energies have been calculated for monomer up to hexamer. Two main absorption peaks can be seen, the one largest in wavelength corresponding to a HOMO to LUMO transition, and one involving higher order excitations. TDDFT results are red-shifted compared to the ZINDO results. Comparison with experiment yields that short conjugation lengths are dominating. This is possibly due to steric interactions between polymer ch

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Almoukhalalati, Adel. "Applications of variational perturbation theory in relativistic molecular quantum mechanics." Toulouse 3, 2016. http://www.theses.fr/2016TOU30172.

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Le père même de la mécanique quantique relativiste P. A. M. Dirac a prédit que la version plus réaliste de la mécanique quant ique qu'il a misen place n'offrirait pas beaucoup plus par rapport à la formulation non relativiste de la mécanique quantique lorsqu'il est appliqué à des systèmes atomiques et moléculaires ordinaires. Lorsque la théorie quantique relativiste avait environ 40 années, les gens avaient commencé à recogenize à quel point les effets relativistes peuvent être même pour l'étude des systèmes atomiques et moléculaires. Les effets relativistes se manifestent par la contraction d

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Bencteux, Guy. "Amélioration d'une méthode de décomposition de domaine pour le calcul de structures électroniques." Phd thesis, Ecole des Ponts ParisTech, 2008. http://tel.archives-ouvertes.fr/tel-00391801.

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Le travail a porté sur le développement d'une méthode de décomposition de domaine pour le calcul de structures électroniques avec les modèles de Hartree-Fock ou DFT (Density Functional Theory). La simulation de ces modèles passe traditionnellement par la résolution d'un problème aux valeurs propres généralisé, dont la complexité cubique est un verrou pour pouvoir traiter un grand nombre d'atomes. La méthode MDD (Multilevel Domain Decomposition), introduite au cours de la thèse de Maxime Barrault (2005), est une alternative à cette étape bloquante. Elle consiste à se ramener à un problème de mi

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Ferreira, Davi Alexsandro Cardoso. "Modelagem quântica de sistemas organometálicos, contendo ligantes nitrogenados, ativos como catalisadores em reações de polimerização e dimerização do eteno." Universidade Federal de Alagoas, 2012. http://www.repositorio.ufal.br/handle/riufal/2180.

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The discovery of M (II)-α-diimine (M = Ni, Pd) catalysts has been promoting a revolution in industrial production of polyolefins, once these can produce polymers with different topologies only varying the reaction conditions, using only ethylene as monomer. This ability has been explored by many researchers in recent decades, experimental and theoretical levels. In this study, we developed theoretical calculations on the behavior of different catalytic systems in ethylene polymerization and dimerization reactions. In the first study, we employ the Hartree-Fock (HF) Method to evaluate energies

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Briganti, Matteo. "Modeling of Transition Metals and Lanthanides Containing Materials by Ab Initio Methods." Doctoral thesis, 2018. http://hdl.handle.net/2158/1127363.

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During this Phd thesis the analysis at the post-Hartree Fock level was focalized on transition metal ion and lanthanide containing systems characterized by a pronounced magnetic anisotropy. The work was progressively focused on molecular systems with higher level of complexity: mononuclear complexes, 2p-4f polinuclear systems, 2p-4f-3d-heterospin complexes and, finally, 2p-4d one dimensional magnetic systems. The computational protocol employed is the Complete Active Space Self-Consistent Field (CASSCF), followed by Complete Active Space State Interaction (CASSI) for the calculation of the Spi

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CHEN, XI. "Numerical Studies of the Combined Effects of Interactions and Disorder at Metal-Insulator Transitions." Thesis, 2009. http://hdl.handle.net/1974/1887.

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We first study noninteracting electrons moving on corner-sharing tetrahedral lattices, which represent the conduction path of LiAlyTi2−yO4. A uniform box distribution type of disorder for the on-site energies is assumed. Using the Dyson-Mehta Delta-3 statistics as a criterion for localization, we have determined the critical disorder (Wc/t = 14.5 ± 0.25) and the mobility-edge trajectories. Then we study the Anderson-Hubbard model, which includes both interactions and disorder, using a real-space self-consistent Hartree-Fock theory. We provide a partial assessment on how the Hartree-Fock theor

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Singh, Thishana. "AB initio studies of a pentacyclo-undecane cage lactam." Thesis, 2003. http://hdl.handle.net/10321/237.

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Thesis (M.Tech.: Chemistry)-Dept. of Chemistry, Durban Institute of Technology, 2003 ix, 70 leaves + 1 computer laser optical disc<br>The purpose of this study is to utilize computational techniques in the determination of the mechanistic pathways for the one-pot conversion of a pentacyclo-undecane (PCU) dione 1.1 to a pentacyclo-undecane cage lactam 1.2.

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Books on the topic "Hartree-Fock and DFT Studies"

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Clerc, Daryl G. Periodic Hartree-Fock studies of LixTiS₂, 0 [less than or equal to] x [less than or equal to] 1 and LixCd₂P₂S₆, x = 0, 1, 2 and 3. 1995.

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Launay, Jean-Pierre, and Michel Verdaguer. Basic concepts. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0001.

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The electronic structure of molecules is described, starting from qualitative Molecular Orbital (MO) theory. After the case of simple atoms and molecules, one treats molecular solids and develops the relation between Molecular Orbital theory and band theory. In both cases, one shows that the electronic structure can influence the geometrical structure, through Jahn–Teller effects or Peierls distortion. The effect of interelectronic repulsion, the central problem of Quantum Chemistry, is put in perspective by a synthetic presentation of different approaches: Hartree–Fock Self-Consistent Field w

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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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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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Book chapters on the topic "Hartree-Fock and DFT Studies"

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Guinea, F., E. Louis, and J. A. Vergés. "Hartree Fock and RPA Studies of the Hubbard Model." In NATO ASI Series. Springer US, 1995. http://dx.doi.org/10.1007/978-1-4899-1042-4_32.

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Takabe, Hideaki. "Theoretical Model of Dense Plasmas." In Springer Series in Plasma Science and Technology. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-45473-8_8.

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AbstractIn the dawn of quantum mechanics, scientists had challenged to formulate the equation of many-electron system, such as atom and solid matter, just after the success of Schrodinger equation to explain a hydrogen atom. It is found, however, that a system of multi-electron requires the self-consistent treatment of exchange interaction stemming from Pauli exclusive principle.In 1930s, Hartree and Fock has derived the equation with use of Slater determinant. It is called Hartree-Fock (HF) equation. This is the equation for many-electron system and if we can solve it, almost exact solution i

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Engels, Bernd. "Ab Initio Post-Hartree-Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch30.

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Wesolowski, Tomasz Adam, and Jacques Weber. "Applications of Density Functional Theory to Biological Systems." In Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.003.0009.

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The term biological systems may be used in reference to a wide class of polyatomic systems. They can be defined as minimal functional units which perform specific biological functions: enzymatic reactions, transport across membranes, or photosynthesis. At present, such systems as a whole are not amenable to quantum-chemistry studies because of their large size. The smallest enzymes are built of few thousands of atoms (e.g., lysozyme consists of 129 amino-acid subunits), the smallest nucleic acids are of similar size (e.g., t-RNA molecules consist of about 80 nucleotide subunits), whereas biolo

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Baraque de Freitas Rodrigues, Samuel, Rodrigo Santos Aquino de Araújo, Thayane Regine Dantas de Mendonça, Francisco Jaime Bezerra Mendonça-Júnior, Peng Zhan, and Edeildo Ferreira da Silva-Júnior. "Quantum Chemistry in Drug Design: Density Function Theory (DFT) and Other Quantum Mechanics (QM)-related Approaches." In Applied Computer-Aided Drug Design: Models and Methods. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815179934123010010.

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Drug design and development are expensive and time-consuming processes, which in many cases result in failures during the clinical investigation steps. In order to increase the chances to obtain potential drug candidates, several in silico approaches have emerged in the last years, most of them based on molecular or quantum mechanics theories. These computational strategies have been developed to treat a large dataset of chemical information associated with drug candidates. In this context, quantum chemistry is highlighted since it is based on the Schrödinger equation with mathematic solutions

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Löwdin, Per-Olov, and István Mayer. "Some Studies of the General Hartree-Fock Method." In Advances in Quantum Chemistry Volume 24. Elsevier, 1992. http://dx.doi.org/10.1016/s0065-3276(08)60101-x.

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ABARENKOV, I. V., and I. M. ANTONOVA. "THE HARTREE-FOCK METHOD IN SOLID STATE THEORY." In Quantum Mechanical Cluster Calculations in Solid State Studies. WORLD SCIENTIFIC, 1992. http://dx.doi.org/10.1142/9789814360159_0001.

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Kitagawa, Y. "Theoretical Chemistry of Metal Complexes." In Coordination Chemistry. Royal Society of Chemistry, 2024. http://dx.doi.org/10.1039/9781837673254-00218.

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Theoretical chemistry, including molecular orbital theory and quantum chemical calculations, give us a deep understanding of the electronic structures and mechanisms derived from the chemical and physical properties of metal complexes. This chapter explains the basic concept of molecular orbital theory and some methods of quantum chemical calculations, such as Hartree–Fock theory and density functional theory (DFT) method. To start, the idea of how molecular orbitals are generated from atomic orbitals is described, and then how they are calculated is explained. Population analysis based on the

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Atkins, Peter, Julio de Paula, and James Keeler. "Computational chemistry." In Atkins’ Physical Chemistry. Oxford University Press, 2022. http://dx.doi.org/10.1093/hesc/9780198847816.003.0049.

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This chapter is concerned with computational chemistry, which refers to the use of computers to predict molecular structure and reactivity. It considers the central aim of electronic structure calculation to solve the electronic Schrödinger equation. Hartree-Fock formalism guides the calculation of molecular orbitals, while density functional theory (DFT) offers greater precision and computational efficiency. The chapter also details the features of Roothaan equations, a priori method, semi-empirical procedure, Hohenberg–Kohn theorem, Gaussian-type orbitals, and the Kohn-Sham orbital. It consi

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Tossell, John A., and David J. Vaughan. "Theoretical Methods." In Theoretical Geochemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/oso/9780195044034.003.0005.

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In this chapter, the most important quantum-mechanical methods that can be applied to geological materials are described briefly. The approach used follows that of modern quantum-chemistry textbooks rather than being a historical account of the development of quantum theory and the derivation of the Schrödinger equation from the classical wave equation. The latter approach may serve as a better introduction to the field for those readers with a more limited theoretical background and has recently been well presented in a chapter by McMillan and Hess (1988), which such readers are advised to st

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Conference papers on the topic "Hartree-Fock and DFT Studies"

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Fu, L., E. Yaschenko, L. Resca, and R. Resta. "Hartree-Fock studies of the ferroelectric perovskites." In The 5th Williamsburg workshop on first-principles calculations for ferroelectrics. AIP, 1998. http://dx.doi.org/10.1063/1.56265.

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Moneteringtyas, Prisca Caesa, Agus Kuncaka, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-r9unm9.

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The HPLC chiral separation of hydroxychloroquine (HCQ) using chiral α-1-acid glycoprotein (AGP) column has been predicted based on a molecular docking approach. The research begins with the geometrical optimization of the HCQ compound using the quantum calculation method of semiempirical (SE) of PM6, AM1, and PM3, and Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with the basis set of 3-21G, 6-31G, and 6-311G. Molecular docking was performed with AutoDock Vina and PyRx applications on exhaustiveness of 264. Redocking with AutoDock Vina was done using coordinates of X = 13.584; Y

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Ahlheim, M., J. L. Brédas, M. Barzoukas, et al. "Experimental and Theoretical Studies of Nonlinear Optical Chromophores." In Organic Thin Films for Photonic Applications. Optica Publishing Group, 1995. http://dx.doi.org/10.1364/otfa.1995.tud.1.

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We have described how the first hyperpolarizability, β, varies as a function of ground-state polarization and bond length alternation, BLA.1 Previously, our predictions of this relationship were derived by examining an prototypical push-pull polyene under the presence of static homogenous electric field.1 In order to develop a more realistic understanding of how real molecules behave in solution, we have now examined both p-nitroaniline and the push-pull polyene 1,1-dicyano-6-dibutylamino-hexatriene at the Hartree Fock ab initio level on the basis of an expanded Self Consistent Reaction-Field

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Sabdowati, Rosati, Dwi Siswanta, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Approach for Prediction of Chromatographic Chiral Separation of Ketorolac Using AGP Column." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-v22c3x.

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Prediction of chiral separation of R- and S-ketorolac has been carried out using a molecular docking approach. Geometry optimization using different calculation methods suggests that Hartree-Fock (HF)/6-31G is the best method to describe the most stable ketorolac structure. Docking studies have been performed on AutoDock and Gaussian software. Molecular docking results were used to predict the separation of ketorolac enantiomers in the AGP (alpha-1-acid-glycoprotein) chiral column by comparing the binding energies and types of interaction. To ensure the accuracy of the results, not only specif

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Woggon, U., and F. Henneberger. "Optical Nonlinearities of Quantum-Confined Excitons in Cubr Microcrystallites." In Optical Bistability. Optica Publishing Group, 1988. http://dx.doi.org/10.1364/obi.1988.wf.3.

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Abstract:

We have investigated both the linear and nonlinear absorption of CuBr microcrystallites (MC’s). The linear absorption spectrum is dominated by pronounced exciton peaks similar to bulk CuBr. The quantum confinement is evidenced by the increasing blue shift of the peaks with decreasing MC radius. We concentrate on the situation of RMC≫REXCITON (experiment : factor 10), where fluctuations of RMC are smaller than 10% as found from X-ray studies and where the experimental spectra can be well explained in terms of the exciton centre-of-mass quantum confinement. At resonant excitation with dye laser

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