Relevant bibliographies by topics / DFT and PCM calculations

Contents

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

Academic literature on the topic 'DFT and PCM calculations'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "DFT and PCM calculations"

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Aracena, Andrés, Marcos Caroli Rezende, and Sebastián Pizarro. "Reproducing the Solvatochromism of Merocyanines by PCM Calculations." Molecules 29, no. 17 (2024): 4103. http://dx.doi.org/10.3390/molecules29174103.

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Polarizable continuum methods (PCM) have been widely employed for simulating solvent effects, in spite of the fact that they either ignore specific interactions in solution or only partially reproduce non-specific contributions. Examples of three solvatochromic dyes with a negative, a positive and a reverse behavior illustrate the achievements and shortcomings of PCM calculations and the causes for their variable success. Even when qualitatively mimicking non-specific solvent effects, departures of calculated values from experimental data may be significant (20–30%). In addition, they can utte
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Suvitha, A., V. Sathyanarayanamoorthi, and P. Murugakoothan. "Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 110 (June 2013): 255–61. http://dx.doi.org/10.1016/j.saa.2013.02.025.

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Goodfellow, Alister S., and Michael Bühl. "Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study." Molecules 26, no. 13 (2021): 4072. http://dx.doi.org/10.3390/molecules26134072.

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A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.
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Liao, Shiyao, Xinliang Yu, Jianfang Chen, and Xianwei Huang. "Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations." Journal of Theoretical and Computational Chemistry 18, no. 07 (2019): 1950033. http://dx.doi.org/10.1142/s0219633619500330.

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Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-
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Kovács, Gábor, and Imre Pápai. "Hydride Donor Abilities of Cationic Transition Metal Hydrides from DFT-PCM Calculations." Organometallics 25, no. 4 (2006): 820–25. http://dx.doi.org/10.1021/om050726+.

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Song, Xiumei, Fuling Xue, Zongcai Feng, Yun Wang, Zhaoyang Wang, and Yanli Xi. "A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone." Australian Journal of Chemistry 70, no. 7 (2017): 837. http://dx.doi.org/10.1071/ch16616.

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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by
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Aliaksandr, Pushkarchuk. "DFT Study of the Biological Activity of Fullerenol - Cisplatin Conjugate as an Antitumor Therapy Agent." J Biomed Res Environ Sci 4, no. 2 (2023): 179–83. https://doi.org/10.37871/jbres1661.

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In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3 )2 Cl2 ]) and fullerenol (C60(OH)24). The calculati
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Da Silva, Haroldo C., Isabel S. Hernandes, and Wagner B. De Almeida. "Quantum chemical investigation of beta-CD–catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system." New Journal of Chemistry 45, no. 31 (2021): 14091–102. http://dx.doi.org/10.1039/d1nj02756e.

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DFT–PCM–water calculations of <sup>1</sup>H NMR chemical shifts for 28 optimized catechin–beta-CD complex structures revealed that adsorption mode of complexion should be predominant in aqueous media, with full-inclusion 1 : 1 structure being in total disagreement with experimental <sup>1</sup>H NMR profile (D<sub>2</sub>O).
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Michalík, Martin, and Vladimír Lukeš. "The validation of quantum chemical lipophilicity prediction of alcohols." Acta Chimica Slovaca 9, no. 2 (2016): 89–94. http://dx.doi.org/10.1515/acs-2016-0015.

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AbstractThe validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted logPvalues was estimated for six DFT functionals (B3LYP, PBE0, M06-2X, ωB97X-D, B97-D3, M11) and three implicit solvent models. Triple-zeta basis set 6-311++G(d,p) was employed. The best linear correlation with the experimental logPvalues was achieved for the B3LYP and B97-D3 functionals combined with the SMD model. On the other hand, no linearity was found when IEF-PCM or C-PCM implicit models were employed.
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Bihdan, O. A., and N. A. Alk Khalaf. "DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione." Current issues in pharmacy and medicine: science and practice 15, no. 2 (2022): 133–39. http://dx.doi.org/10.14739/2409-2932.2022.2.254474.

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The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical calculations are useful in solving such an urgent problem of modern chemistry as prototropic equilibria and properties of substances in the gas phase, solutions, and solid-state. The aim of the work – until recently assigned to a theoretical vivification in the infusion of solvents on tautomeric equ
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Dissertations / Theses on the topic "DFT and PCM calculations"

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Lövgren, Robin. "Four-component DFT calculations of phosphorescence parameters." Thesis, Linköping University, Computational Physics, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19180.

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<p>Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.</p>
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Ciro, Guido. "TD-DFT and TD-DFT/PCM approaches to molecular electronic excited states in gas phase and in solution." Doctoral thesis, Scuola Normale Superiore, 2011. http://hdl.handle.net/11384/85797.

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Berghold, Gerd. "Towards very large scale DFT electronic structure calculations." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9519379.

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Busato, Marta <1995&gt. "Exploratory DFT calculations on some H2Cn isomers for astrochemical applications." Master's Degree Thesis, Università Ca' Foscari Venezia, 2021. http://hdl.handle.net/10579/20116.

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Our knowledge of chemistry is limited by our narrow terrestrial perspective. Unexpected and unique types of chemistry take place in the universe and, aside from spectroscopy, computational quantum chemistry is essential to explain and understand their secrets. After the discovery of the radiotelescope, the interest in astrochemistry grew rapidly, and, to date, about 250 molecules have been discovered in the interstellar medium or the circumstellar shells. The identification of interstellar molecules is crucial to the assignment of the diffuse interstellar bands, “a set of ubiquitous absorption
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KRIK, Soufiane. "Low-operating temperature chemiresistive gas sensors: Fabrication and DFT calculations." Doctoral thesis, Università degli studi di Ferrara, 2021. http://hdl.handle.net/11392/2488099.

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Despite advantages highlighted by Metal OXides (MOX) based gas sensors, these devices still present drawbacks in their performances (e.g. selectivity, stability and high operating temperature), so further investigations are necessary. Researchers tried to address these problems in several ways, which includes new synthesis methods for innovative materials based on MOX, such as solid solutions, addition of catalysts and doping of MOX by using external atoms or oxygen vacancies. Concerning this last issue, literature presents a lack of studies on how the arrangement and number of oxygen vacancie
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Paschoal, Alexandre Rocha. "Conformational polymorphism of modafinil investigated using DFT calculations and vibrational spectroscopy." Universidade Federal do CearÃ, 2007. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=816.

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Polymorphism, defined as the ability of a molecule (or a set of molecules) to adopt several packing arrangements, became, in the last decades, a field of research on its own. Among other advantages of studying polymorphic systems, one can cite the study of the influence of molecular packing on solid-state properties, a better understanding of nucleation and crystal growth mechanisms. These advantages became relevant due to their impacts on the control of bioavailability and processes in pharmaceutical industry. In the present work we study the polymorphism of a pharmaceutical substance, the mo
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Árdal, Kristinn Björgvin. "Hybrid functional calculations of a Te antisite in bulk CdTe." Thesis, Uppsala universitet, Materialteori, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-202595.

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The detection of gamma-rays is an important issue in a cast array ofindustries. CdTe is a semiconductor used for gamma-ray detectors whichcan operate at high temperatures. Density functional theory calculationsof the electronic structure within the Perdew-Burke-Ernzerhof exchange-correlation functional underestimate the bandgap of CdTe: the calculatedbandgap within PBE is less than half the experimental value. The useof a hybrid functional approach to exchange and correlation describes thebandgap correctly. The goal of this project was to nd out if PBE calcu-lations give an adequate descriptio
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Salmon, Carrie R. "Chlorophosphazenes: Formation, Propagation, and Quantum Mechanical Calculations." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1618769901438216.

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Campanera, Alsina Josep Maria. "Theoretical characterisation of metallofullerenes." Doctoral thesis, Universitat Rovira i Virgili, 2005. http://hdl.handle.net/10803/9071.

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INFORME FINAL<br/>"Alguns importants descobriments de la ciència són accidentals. Això fou, certament, el cas del ful·lerè C60. Quan ara fa quatre anys, l'any 2000, vaig iniciar el treball d'investigació sobre els metal·loful·lerens m'havien arribat veus de la importància mediàtica d'aquestes noves estructures però no de la intensa història del seu descobriment. Aquesta m'ha fascinat. Sobretot quan l'any 2003 vaig tenir la possibilitat de fer una estada al grup del professor Kroto de la universitat de Sussex (Gran Bretanya). Llavors els textos, sorprenents però inerts, que havia llegit sobre l
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Day, Stephen Paul. "Approaches to ab-initio GIPAW-DFT calculations of NMR parameters in disordered materials." Thesis, University of Warwick, 2015. http://wrap.warwick.ac.uk/78781/.

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The use of ab initio Density Functional Theory (DFT) to calculate key Nuclear Magnetic Resonance (NMR) parameters has been shown to be very successful in a variety of cases. These calculations allow one to extract meaningful data from NMR measurements by providing a foundation for spectral peak assignment. However, first principle calculations for disordered systems, typically based on a single realisation of the disorder, are inadequate if the NMR parameters depend sensitively on the location of the disordered species. In this thesis, a number of different approaches for characterising disord
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Books on the topic "DFT and PCM calculations"

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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Aspects of the Solid State. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0002.

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Symmetries play an important role in the theory of the solid state. As will be developed in this Chapter, DFT calculations for crystalline materials are commonly performed for the irreducible part of the first Brillouin zone, an approach which relies on the use of translational and point group symmetries. Two central properties that result from a calculation in reciprocal space are the wave vector resolved energy spectra, the so called band structure, and the energy resolved density of states. For magnetic materials, atomic magnetic moment moments can be defined and calculated, as well as effe
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Book chapters on the topic "DFT and PCM calculations"

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Eschrig, Helmut. "Mixed-Basis Scheme for DFT Calculations." In NATO ASI Series. Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0_22.

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Munzarová, Markéta L. "DFT Calculations of EPR Hyperfine Coupling Tensors." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch29.

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Song, Yaxiao, Minghao Cui, and Hongxun Yao. "A High Capacity Data Hiding Scheme Based on DFT." In Advances in Multimedia Information Processing — PCM 2002. Springer Berlin Heidelberg, 2002. http://dx.doi.org/10.1007/3-540-36228-2_11.

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Shi, Jing, and Sining Yun. "First-Principles DFT Calculations for Perovskite Solar Cells." In Counter Electrodes for Dye-sensitized and Perovskite Solar Cells. Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527813636.ch19.

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Schwarz, Karlheinz, and Peter Blaha. "DFT calculations of solids in the ground state." In Structures on Different Time Scales, edited by Theo Woike and Dominik Schaniel. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110433920-003.

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculatin
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Gao, Feng, Chuanzhao Li, Effendi Widjaja, and Marc Garland. "In-Situ Vibrational Spectroscopies, BTEM Analysis and DFT Calculations." In Lecture Notes in Electrical Engineering. Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-94-007-6190-2_38.

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Mayoral, E., A. Rey, Jaime Klapp, A. Gómez, and M. Mayoral. "Ab initio DFT Calculations for Materials in Nuclear Research." In Communications in Computer and Information Science. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-57972-6_24.

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Brandán, Silvia A. "Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate." In SpringerBriefs in Molecular Science. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5754-7_4.

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Bagley, Arlie C., Ibrahim AbuNada, Jun Yin, and Thomas C. DeVore. "Investigations of NMR Chemical Shifts Using DFT-B3LYP-GIAO Calculations." In ACS Symposium Series. American Chemical Society, 2016. http://dx.doi.org/10.1021/bk-2016-1225.ch005.

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Conference papers on the topic "DFT and PCM calculations"

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Du, Yong, Yaqi Jing, Jiadan Xue, Jianjun Liu, Jianyuan Qin, and Zhi Hong. "Ibuprofen-nicotinamide cocrystal polymorphs: terahertz spectroscopy and DFT calculations." In Infrared, Millimeter-Wave, and Terahertz Technologies XI, edited by Masahiko Tani and Cunlin Zhang. SPIE, 2024. http://dx.doi.org/10.1117/12.3037195.

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Ho, (Enoch) Sin-Hang, Stacey J. Smith, David J. Michaelis, and Jeremy A. Johnson. "Discovering nonlinear optical crystals and predicting their THz spectra through data mining and DFT calculations." In Frontiers in Optics. Optica Publishing Group, 2024. https://doi.org/10.1364/fio.2024.jtu4a.49.

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Combining data mining and DFT calculations, we identified crystals that were originally designed in other applications to be good nonlinear optical crystals for THz generation and predicted their generation spectra that matched the measured spectra.
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Kushwaha, Aditya, Neeraj Goel, and Sneha. "Enhanced NH3 Gas Sensing in SHI-Irradiated MoS2 Monolayers: A DFT Exploration." In Frontiers in Optics. Optica Publishing Group, 2024. https://doi.org/10.1364/fio.2024.jd4a.51.

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DFT calculations indicate SHI-irradiated 2D-MoS2 monolayers (VS-MoS2 and VMo-MoS2) show strong potential for NH3 gas sensing, with VS-MoS2 exhibiting higher adsorption energy, charge transfer, and sensitivity, suggesting excellent reversibility and selective detection.
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Rayo Alape, Julian M., Carla Carolina Silva Bandeira, Giovana Bonano, Juan J. Nogueira, and Herculano Martinho. "Viability Analysis of Hepcidin-25 Detection by FTIR-Raman Spectroscopies and DFT-MD simulations." In Latin America Optics and Photonics Conference. Optica Publishing Group, 2024. https://doi.org/10.1364/laop.2024.tu1b.2.

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The hepcidin-25 is an iron homeostasis hormone regulator playing key role in hyperinflammation states. Here we present vibrational calculations, band assignment and limit of detection of hepcidin-25 aiming investigate viability of detection in biofluids.
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Kushwaha, Aditya, Shalini Vardhan, and Neeraj Goel. "Engineering MoSe2 Defects via SHI Irradiation for Improved NH3 Gas Sensing: A DFT Study." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_6.

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Ammonia (NH3) gas, common in agriculture and industry, is toxic and necessitates real-time monitoring due to unreliable odour detection[1]. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer promising NH3 gas sensor properties due to improved sensitivity, selectivity, and fast response [2]. However, their dense stacking structure limits gas interaction, reducing sensitivity at room temperature. To overcome this, our study presents theoretical findings on utilizing swift heavy ions (SHI) irradiation to induce targeted defects in the MoSe2 lattice [3], thereby enhancing NH3
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Maia, Thalita Vaneska Moreira, Denilma Maurício Cardoso da Silva, Andréa Claudia Oliveira Silva, and Régis Casimiro Leal. "Theoretical study of the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–)." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020155.

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This work studies the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–), furthermore it investigates the thermodynamic preference of formation of I3– in three different solvents. Through DFT calculations and using the continuous polarizable model (PCM) it was possible to determine the reaction mechanism, as well as to show that the formation of the triiodide ion, from iodine and iodide, is favored in solvents of less polarity.
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Buimaga-Iarinca, L., and A. Calborean. "Predicting the properties of the lead alloys from DFT calculations." In 10TH INTERNATIONAL CONFERENCE PROCESSES IN ISOTOPES AND MOLECULES (PIM 2015). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4938441.

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GORBACIOV, Mihail, Natalia GORINCIOI, and Iolanta BĂLAN. "DFT evidence of the synergistic interaction between some flavanoids and phenolic acids in their joint reactions with ABTS+•." In "Instruire prin cercetare pentru o societate prosperă", conferinţă ştiinţifico-practică internaţională. Ion Creangă Pedagogical State University, 2024. https://doi.org/10.46727/c.v1.16-17-05-2024.p86-91.

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On the basis of DFT calculations it was shown that in the case when neutral molecules of protocatechuic acid (PCA) and quercetin (Q) form their complexes with ABTS+• (by means of one of the two –SO3H groups of the cationradical ABTS+•) the electronic density of the unpaired electron of ABTS+• remains mainly on the ABTS+• ’s structural fragments of these complexes. However, in their turn, these complexes: [PCA – ABTS+•] and [Q – ABTS+•] can easily interact respectively with the anions PCA¯ and Q¯ arising due to deprotonation of the -OH group. The ABTS+• ’s structural fragments of the resulting
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MATULIS, V. E., and O. A. IVASHKEVICH. "DFT CALCULATIONS OF COPPER CLUSTERS." In Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812796738_0085.

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MATULIS, V. E., and O. A. IVASHKEVICH. "COMPARATIVE DFT CALCULATIONS OF SILVER CLUSTERS." In Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812796738_0084.

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Reports on the topic "DFT and PCM calculations"

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Rudin, Sven. Defect-induced changes to the thermodynamics of δ-Pu from DFT calculations. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1867161.

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Rudin, Sven. Non-collinear spin structure for DFT calculations of g- and e-Pu. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2350600.

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Wright, Alan F., and Normand A. Modine. Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1390763.

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Furnish, Michael D., Luke Shulenburger, Michael Desjarlais, and Yingwei Fei. Recent research on stishovite: Hugoniot and partial release Z experiments and DFT EOS calculations. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1434410.

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Weinlandt, Thomas, Dan Kaplan, and Venkataraman Swaminathan. A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets. Defense Technical Information Center, 2015. http://dx.doi.org/10.21236/ada623945.

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Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

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The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ &gt; CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–
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