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

Author: Grafiati

Published: 11 December 2022

Last updated: 31 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Friesner, Richard A., and Barry D. Dunietz. "Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems." Accounts of Chemical Research 34, no. 5 (2001): 351–58. http://dx.doi.org/10.1021/ar980111r.

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12

Schatz, Jürgen. "Recent Application of ab initio Calculations on Calixarenes and Calixarene Complexes. A Review." Collection of Czechoslovak Chemical Communications 69, no. 6 (2004): 1169–94. http://dx.doi.org/10.1135/cccc20041169.

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In this short review the application of ab initio quantum chemical calculations on calixarenes and calixarene complexes is highlighted. The main focus lies on results obtained mainly during the last 2-3 years. A review with 92 references.

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13

Malyshkina, Marina V., and Alexander S. Novikov. "Modern Software for Computer Modeling in Quantum Chemistry and Molecular Dynamics." Compounds 1, no. 3 (2021): 134–44. http://dx.doi.org/10.3390/compounds1030012.

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The most popular modern programs for quantum chemical and molecular dynamics (classical, ab initio, and QM/MM) calculations, which are relevant for the investigation of nature and various properties of different molecules and periodic chemical systems such as nanotubes, surfaces and films, polymers, and crystalline solids, are highlighted and briefly discussed.

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14

Šponer, Jiří, and Pavel Hobza. "Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies." Collection of Czechoslovak Chemical Communications 68, no. 12 (2003): 2231–82. http://dx.doi.org/10.1135/cccc20032231.

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Ab initio quantum-chemical calculations with inclusion of electron correlation significantly contributed to our understanding of molecular interactions of DNA and RNA bases. Some of the most important findings are introduced in the present overview: structures and energies of hydrogen bonded base pairs, nature of base stacking, interactions between metal cations and nucleobases, nonplanarity of isolated nucleobases and other monomer properties, tautomeric equilibria of nucleobases, out-of-plane hydrogen bonds and amino acceptor interactions. The role of selected molecular interactions in nucle

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15

Yang, Tao, Diego M. Andrada, and Gernot Frenking. "Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study." Physical Chemistry Chemical Physics 20, no. 17 (2018): 11856–66. http://dx.doi.org/10.1039/c8cp00951a.

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Quantum chemical calculations using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory using BP86 and M06-2X functionals in conjunction with def2-TZVPP basis sets have been carried out on the title molecules.

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16

Ouarrad, H., F. Z. Ramadan, and L. B. Drissi. "Size engineering optoelectronic features of C, Si and CSi hybrid diamond-shaped quantum dots." RSC Advances 9, no. 49 (2019): 28609–17. http://dx.doi.org/10.1039/c9ra04001c.

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Based on the density functional theory and many-body ab initio calculations, we investigate the optoelectronic properties of diamond-shaped quantum dots based graphene, silicene and graphene–silicene hybrid.

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17

Mersmann, Stefanie, Halima Mouhib, Matthias Baldofski, and Gerhard Raabe. "Quantum-Chemical Ab Initio Calculations on Ala-(C5H5Al) and Galabenzene (C5H5Ga)." Zeitschrift für Naturforschung A 69, no. 7 (2014): 349–59. http://dx.doi.org/10.5560/zna.2014-0015.

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1Quantum-chemical ab initio and time-dependent density functional theory (TD-DFT) calculations employing various basis sets were used to elucidate the spatial as well as the electronic structure of C5H5Al () and C5H5Ga (2) (ala- and galabenzene). The lowest closed shell singlet states of both compounds were found to have a non-planar structure of CS symmetry with C-X-C bond angles of about 116° (MP2/6-311++G**) and 125° (CCSD/aug-cc-pVDZ). At approximately 103°, the corresponding angles of the lowest triplets are significantly smaller. The lowest triplet state of alabenzene is also non-planar

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18

Hegemann, K., V. Staemmler, and R. Fink. "Quantum chemical ab initio calculations for excited states of F IV." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 27, no. 3 (1993): 211–17. http://dx.doi.org/10.1007/bf01436533.

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19

Skomorowski, Wojciech, Magdalena Pecul, Paweł Sałek, and Trygve Helgaker. "Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations." Journal of Chemical Physics 127, no. 8 (2007): 085102. http://dx.doi.org/10.1063/1.2759203.

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20

Hu, Yun Hang, and Eli Ruckenstein. "Ab initio quantum chemical calculations for fullerene cages with large holes." Journal of Chemical Physics 119, no. 19 (2003): 10073–80. http://dx.doi.org/10.1063/1.1617971.

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21

Козлов, С. В., та Е. А. Пазюк. "Энергетические и радиационные характеристики системы A-=SUP=-2-=/SUP=-Sigma-=SUP=-+-=/SUP=--X-=SUP=-2-=/SUP=- радикала OH: неэмпирические расчеты и неадиабатическое моделирование". Оптика и спектроскопия 130, № 12 (2022): 1788. http://dx.doi.org/10.21883/os.2022.12.54082.4015-22.

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A quantum-chemical model for non-adiabatic simulation of the energetic and radiative properties of the A2Σ+ − X2Π system of the OH radical is presented. The model 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 Λ-doubling parameters of the X2Π state, and the γ-doubling of the A2Σ+ state. The frequencies and Einstein coe

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22

Shendrik, Roman, Nikita V. Chukanov, Alexander Bogdanov, et al. "Nature of Scapolite Color: Ab Initio Calculations, Spectroscopy, and Structural Study." Minerals 14, no. 9 (2024): 937. http://dx.doi.org/10.3390/min14090937.

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The article describes the results of a comprehensive study of the extra-framework components of scapolites using quantum–chemical calculations, electronic and vibrational spectroscopy, and single-crystal X-ray diffraction and crystal structure refinement. The ab initio calculations were performed using an embedded-cluster approach of extra-framework components in various cation surroundings. As a result, through comparing the experimental and ab initio calculation results, the energies of the electronic and vibrational transitions of various extra-framework components (CO3)2−, (CO3)·−, S3·−, S

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23

Chatzikyriakou, Eleni, Padeleimon Karafiloglou, and Joseph Kioseoglou. "Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals." RSC Advances 8, no. 59 (2018): 34041–46. http://dx.doi.org/10.1039/c8ra05652h.

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A methodology for parameter-free calculations of current density from first-principles using density functional theory, Wannier functions and scattering matrices is presented. The methodology is used on free-standing AB-stacked bilayer penta-silicene.

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24

Volochanska, B. P. "Thermodynamic Parameters of Lead Sulfide Crystals in the Cubic Phase." Фізика і хімія твердого тіла 16, no. 4 (2015): 649–53. http://dx.doi.org/10.15330/pcss.16.4.649-653.

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Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation were based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and ΔH enthalpy, Gibbs free energy ΔG, heat capacity at constant pressure CP and volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic para

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25

FERRO, V. R., L. A. POVEDA, R. H. GONZÁLEZ-JONTE, J. M. GARCIA DE LA VEGA, T. TORRES, and B. DEL REY. "Molecular electronic structure of subphthalocyanine macrocycles." Journal of Porphyrins and Phthalocyanines 04, no. 06 (2000): 611–20. http://dx.doi.org/10.1002/1099-1409(200009/10)4:6<611::aid-jpp230>3.0.co;2-a.

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Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

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26

Fabian, Walter. "Photochemische (2 + 2) Cycloadditionen an die C=N Doppelbindung — eine theoretische Untersuchung zur Regioselektivität." Zeitschrift für Naturforschung A 40, no. 3 (1985): 279–82. http://dx.doi.org/10.1515/zna-1985-0313.

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Based on quantum chemical calculations (INDO/S and ab initio) the remarkable regioselectivity observed with the photochemical (2 + 2) cycloaddition of olefins to the C=N double bond is interpreted by means of perturbational molecular orbital theory. In each case the predictions concerning the most favourable regioisomer are completely in agreement with experimental findings.

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27

Singh, Jaswinder, Yuekui Wang, and Gerhard Raabe. "Quantum-Chemical ab initio Calculations on the Three Isomers of Diborabenzene (C4H4B2)." Zeitschrift für Naturforschung A 65, no. 1-2 (2010): 113–22. http://dx.doi.org/10.1515/zna-2010-1-213.

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AbstractQuantum-chemical ab initio calculations up to the ZPE+CCSD(T)/aug-cc-pVTZ//MP2/6- 311++G** level were performed on three possible structural isomers of diborabenzene (C4H4B2). All three molecules were found to be local minima on the C4H4B2 energy surface and to have closed shell singlet ground states. While the ground states of the 1,3- and 1,4-isomer are planar and of C2v and D2h symmetry, respectively, 1,2-diborabenzene is non-planar with a C2 axis passing through the center of the BB bond and the middle of the opposite carbon-carbon bond as the only symmetry element. The energetical

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28

Alvarado-Swaisgood, Aileen E., Mark K. Barr, P. Jeffrey Hay, and Antonio Redondo. "Ab initio quantum chemical calculations of aluminum substitution in zeolite ZSM-5." Journal of Physical Chemistry 95, no. 24 (1991): 10031–36. http://dx.doi.org/10.1021/j100177a077.

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29

Ivanov, Volodymyr, Pavlo Trostianko, Sergiy Kovalenko, et al. "Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?" Kharkov University Bulletin Chemical Series, no. 36 (March 29, 2021): 33–43. http://dx.doi.org/10.26565/2220-637x-2021-36-06.

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In order to develop approaches to predict the spectral properties of organic dyes for solar cells the test calculations of typical π-conjugated systems with various structural fragments, have been performed. Among the structural elements there are benzene, oxazole, oxsadiazole, thiophene and coumarin fragments. Nitro, methoxy, dimethylamino and diethylamino groups are substituents. According to the obtained experimental data, the diethylamino group at position 7 of the coumarin moiety gave the highest bato- and hyperchromic shifts of spectra. Experimental absorption spectra were measured in va

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30

Friesner, Richard A., and Barry D. Dunietz. "ChemInform Abstract: Large-Scale ab initio Quantum Chemical Calculations on Biological Systems." ChemInform 32, no. 29 (2010): no. http://dx.doi.org/10.1002/chin.200129281.

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31

Barra de Oliveira, Daniel Augusto. "The correlation between electronic structure and antitumor activity of a seletive focal adhesion kinase inhibitors." Eclética Química Journal 43, no. 3 (2018): 10. http://dx.doi.org/10.26850/1678-4618eqj.v43.3.2018.p10-18.

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Focal Adhesion Kinase (FAK) is a non-tyrosine kinase responsible to phosphorylate other enzymes associated with signal transduction. This biochemical process plays an important role to control cancer. FAK is found overexpressed in the organism during metastasis. Since FAK may be involved in the invasion and metastasis of cancer, novel molecules based on drug design have been synthesized over the past few years. The inhibitors are designed to mimic the natural substrate which is the ATP molecule. This work studied the hydrogen bonds performed between inhibitors and FAK and other electronic prop

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32

Peyerimhoff, S. D. "Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules." International Astronomical Union Colloquium 146 (1994): 326–37. http://dx.doi.org/10.1017/s0252921100021436.

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Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they are short-lived, for example, or unstable under laboratory conditions or difficult to detect since their signals are hidden by other, prevailing molecules. In this sense theoretical methods are of special importance for molecules in atmospheric, stellar and interstellar environments.

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33

ZHANG, JIAHENG, SHIQIAN WEI, CHAOZHU MAO, et al. "HEATS OF FORMATION FOR BORON COMPOUNDS BASED ON QUANTUM CHEMICAL CALCULATIONS." Journal of Theoretical and Computational Chemistry 09, no. 06 (2010): 1009–19. http://dx.doi.org/10.1142/s021963361000616x.

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We have calculated the heats of formation at 298.15 K of series of boron compounds including H , N , O , F , Cl atoms using the atomization enthalpies analysis based on eleven quantum chemical calculations. The majority of calculated values are in excellent agreement with available experiment values and Gaussian-n methods perform more accurate evaluations than other approaches. As with the existing literature, the following calculations of the heats of formation of borides containing light atoms are recommended as accurate values: ΔfHG2,298 (BH) = 442.731 kJ·mol-1, ΔfHG2,298 (BF3) = -1135.749

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34

Al-Otaibi, Jamelah S., Tarek M. El Gogary, and Safinaz H. El-Demerdash. "Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study." Journal of Theoretical and Computational Chemistry 17, no. 07 (2018): 1850042. http://dx.doi.org/10.1142/s0219633618500426.

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Ab initio and density functional theory calculations were used to determine structure and inversion barrier at phosphorous (III) for open and cyclic phosphorus-containing compounds. Structures of the investigated systems were compared with the available experimental data. Effects of ring size on the P-inversion barriers in these molecules have been discussed. The largest/smallest inversion barrier was reported for phosphocyclopropene/trivinylphosphine (85.1/21.0 kcal/mol). Inversion rate and half-life time were computed.

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35

Leverant, Calen J., Chad W. Priest, Jeffery A. Greathouse, Mark K. Kinnan, and Susan B. Rempe. "Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride." International Journal of Molecular Sciences 22, no. 16 (2021): 8653. http://dx.doi.org/10.3390/ijms22168653.

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Recently, lithium nitride (Li3N) has been proposed as a chemical warfare agent (CWA) neutralization reagent for its ability to produce nucleophilic ammonia molecules and hydroxide ions in aqueous solution. Quantum chemical calculations can provide insight into the Li3N neutralization process that has been studied experimentally. Here, we calculate reaction-free energies associated with the Li3N-based neutralization of the CWA VX using quantum chemical density functional theory and ab initio methods. We find that alkaline hydrolysis is more favorable to either ammonolysis or neutral hydrolysis

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36

Kecel, Serda, Aysen E. Ozel, Sevim Akyuz, and Sefa Celik. "Conformational analysis and vibrational spectroscopic investigation of L-alanyl-L-glutamine dipeptide." Spectroscopy 24, no. 3-4 (2010): 219–32. http://dx.doi.org/10.1155/2010/917414.

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In this study conformational behavior of anticancer chemotherapy dipeptide Ala-Gln and its dimers have been investigated by molecular mechanic and ab-initio calculations. The calculations on Ala-Gln dipeptide as a function of side chain torsion angles, enable us to determine their energetically preferred conformations. The relative positions of the side chain residues of the stable conformations of dipeptide were obtained, depending on the obtained conformational analysis results. The lowest energy conformation of the dipeptide has been determined by using the Ramachandran maps (Biopolymers6(1

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37

Raabe, Gerhard, Wolfgang Karl, Dieter Enders, and Jörg Fleischhauer. "Conformational Aspects of Substituents in Enamines. X-Ray Structure Analyses and Quantum Chemical Calculations." Zeitschrift für Naturforschung A 47, no. 7-8 (1992): 869–76. http://dx.doi.org/10.1515/zna-1992-7-812.

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Abstract X-ray structure determination of the enamine (Z)-4-(6'-t-butoxycarbonyl-2',2'-dimethyl-5'-phenyl- 3'-hexen-3'-yl)morpholine (1) reveals that certain bulky groups may enforce a relative orientation of the molecular subunits without conjugative interaction between the nitrogen lone pair and the olefinic double bond. According to the results of quantum chemical ab initio calculations the experimentally found arrangement would be the least favourable one in the absence of such substituents. A careful analysis of the molecular structure of 1 shows that this unusual arrangement is due to th

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38

KAXIRAS, EFTHIMIOS. "AB-INITIO STUDIES OF DIFFUSION AND GROWTH PHENOMENA ON SEMICONDUCTOR SURFACES." Surface Review and Letters 03, no. 02 (1996): 1295–303. http://dx.doi.org/10.1142/s0218625x96002308.

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We discuss the application of ab-initio quantum-mechanical calculations, based on pseudopotential local-density-functional theory, to diffusion and growth phenomena on semiconductor surfaces. We examine in detail two specific examples: adatom diffusion on the Ge (111) c (2×8) reconstructed surface and surfactant-mediated homoepitaxial growth on Si substrates. In these examples, the combination of results from first-principles calculations and simple simulations helps elucidate complex dynamical phenomena. We also make predictions on the feasibility of using hydrogen as a surfactant on Si subst

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39

Skotnicka, Agnieszka, Przemysław Czeleń, and Ryszard Gawinecki. "Tautomeric Equilibria in Solutions of 2-Phenacylbenzimidazoles." Heteroatom Chemistry 2019 (February 3, 2019): 1–9. http://dx.doi.org/10.1155/2019/4364207.

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Detailed NMR spectral analysis of DMSO-d6 solutions of the series of substituted 2-phenacylbenzimidazoles (ketimine form, K) reveals two from three tautomeric forms. Integrals of the 1H NMR signals are used in establishing the molar ratio of tautomers. The experimental analyses are supported by quantum-chemical calculations, which satisfactorily reproduced the experimental trends. Although the reported semiempirical quantum-chemical calculations show that enaminone E, i.e., 2-(1,3-dihydro-2H-benzo[d]imidazol-2-ylidene)-1-phenylethan-1-one, was thermodynamically most stable, the results of MP2

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40

Thanthiriwatte, Kanchana S., and K. M. Nalin de Silva. "Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations." Journal of Molecular Structure: THEOCHEM 617, no. 1-3 (2002): 169–75. http://dx.doi.org/10.1016/s0166-1280(02)00419-0.

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41

Tillekaratne, Aashani D., Rohini M. de Silva, and K. M. Nalin de Silva. "Push–pull porphyrins as non-linear optical materials: ab initio quantum chemical calculations." Journal of Molecular Structure: THEOCHEM 638, no. 1-3 (2003): 169–76. http://dx.doi.org/10.1016/s0166-1280(03)00566-9.

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42

Teunissen, E. H., F. B. Van Duijneveldt, and R. A. Van Santen. "Interaction of ammonia with a zeolitic proton: ab initio quantum-chemical cluster calculations." Journal of Physical Chemistry 96, no. 1 (1992): 366–71. http://dx.doi.org/10.1021/j100180a068.

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43

Eilmes, Andrzej. "Li+ binding to fluorinated carbonate solvents studied by ab initio quantum chemical calculations." Journal of Molecular Liquids 224 (December 2016): 452–59. http://dx.doi.org/10.1016/j.molliq.2016.10.021.

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44

Lin, Hung-Yu, Douglas P. Ridge, Einar Uggerud, and Tore Vulpius. "Unimolecular Chemistry of Protonated Formamide. Mass Spectrometry and ab Initio Quantum Chemical Calculations." Journal of the American Chemical Society 116, no. 7 (1994): 2996–3004. http://dx.doi.org/10.1021/ja00086a032.

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45

Parthiban, S., B. N. Raghunandan, and R. Sumathi. "Ab initio quantum chemical calculations of geometry and vibrational frequencies of chlorine heptoxide." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 51, no. 14 (1995): 2453–58. http://dx.doi.org/10.1016/0584-8539(95)01516-7.

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GANTEFÖR, G., H. HANDSCHUH, H. MÖLLER, CHIA-YEN CHA, P. S. BECHTHOLD, and W. EBERHARDT. "COMPARISON OF PHOTOELECTRON SPECTRA OF ${\rm Cu}_n^-$, ${\rm Ag}_n^-$, AND ${\rm Na}_n^-$: MOLECULAR ORBITALS VERSUS ELECTRONIC SHELLS." Surface Review and Letters 03, no. 01 (1996): 399–403. http://dx.doi.org/10.1142/s0218625x96000723.

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The photoelectron spectra of [Formula: see text] clusters are compared to the results of quantmn-chemical ab-initio calculations (n=2-9) and to the predictions of the shell model. The shell model yields qualitative assignments of the dominant features in the spectra to photoemission from occupied electronic shells. These correspond to the exact quantitative assignments to transitions into various electronic states of the neutral clusters according to the quantum-chemical calculations. The photoelectron spectra of [Formula: see text] and [Formula: see text] clusters exhibit certain similarities

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LOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.

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The interaction of cisplatin ([ Pt(NH3)2Cl2] ) with water was studied for distinct complexation modes aiming to investigate the level of calculation required to describe transition metal complexes of biological relevance, where large scale ab initio post-Hartree-Fock calculations are usually precluded. Coupled Cluster (CCSD(T)) single point calculations employing MP2 and MP4(SDQ) optimized geometries and good quality basis sets, using effective core potential for platinum atom, are reported as well as Density Functional Theory (DFT) results employing various exchange-correlation functional. Th

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Bouř, Petr, Vladimír Baumruk та Jana Hanzlíková. "Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane". Collection of Czechoslovak Chemical Communications 62, № 9 (1997): 1384–95. http://dx.doi.org/10.1135/cccc19971384.

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Raman scattering and Raman optical activity (ROA) spectra of α-pinene and trans-pinane were measured for both enantiomers. The experiment was performed on a newly built, fully computer-controlled backscattering incident circular polarization ROA instrument. High-quality spectra were obtained and interpreted on the basis of ab initio quantum chemical calculations. Excellent agreement between the calculated and observed spectra was observed in the mid IR region. An approximate distributed origin gauge model for calculation of the polarization tensors was proposed. The shapes of ROA spectra calcu

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Tarasova, L. D., V. N. Plakhotnik, V. D. Prisyazhnyi, S. N. Chernukhin, and E. O. Teslyuk. "Production of electrolytes based on LiPF6 and mixtures of carbonate estors by means of double exchange reactions." Electrochemical Energetics 7, no. 1 (2007): 17–20. https://doi.org/10.18500/1608-4039-2007-7-1-17-20.

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By the methods of isothermal solubility, 19F NMR spectroscopy and also by implementation of ab initio quantum – chemical calculations the kinetics is explored and thermodynamics of reactions of double exchange in the systems K(Na)RF6 – LiBF4 – propylene carbonate – dimethyl carbonate. A method is offered of receipt of electrolytes on the basis of LiРF6 and mixtures of carbonate ethers. An electrolyte successfully is tested in elements with the hard cathodes.

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Mečiarová, Katarína, Laurent Cantrel, and Ivan Černušák. "Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules." Collection of Czechoslovak Chemical Communications 73, no. 10 (2008): 1340–56. http://dx.doi.org/10.1135/cccc20081340.

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This paper focuses on the reactivity of iodine which is the most critical radioactive contaminant with potential short-term radiological consequences to the environment. The radiological risk assessments of 131I volatile fission products rely on studies of the vapour-phase chemical reactions proceeding in the reactor coolant system (RCS), whose function is transferring the energy from the reactor core to a secondary pressurised water line via the steam generator. Iodine is a fission product of major importance in any reactor accident because numerous volatile iodine species exist under reactor

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