Relevant bibliographies by topics / Quantum chemistry DFT

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Academic literature on the topic 'Quantum chemistry DFT'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 May 2024

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Journal articles on the topic "Quantum chemistry DFT"

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Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutr
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van Mourik, Tanja, Michael Bühl, and Marie-Pierre Gaigeot. "Density functional theory across chemistry, physics and biology." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (2014): 20120488. http://dx.doi.org/10.1098/rsta.2012.0488.

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.
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Dittmer, Anneke. "Predicting band gaps of semiconductors with quantum chemistry." EPJ Web of Conferences 246 (2020): 00006. http://dx.doi.org/10.1051/epjconf/202024600006.

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The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.
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López-Tarifa, P., Nicoletta Liguori, Naudin van den Heuvel, Roberta Croce, and Lucas Visscher. "Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations." Physical Chemistry Chemical Physics 19, no. 28 (2017): 18311–20. http://dx.doi.org/10.1039/c7cp03284f.

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Fatma Gen, Fatma Gen, and Hanan Bsehen and Fatma Kandemirli Hanan Bsehen and Fatma Kandemirli. "Quantum Chemical Studies of Carbazochrome Molecule." Journal of the chemical society of pakistan 44, no. 2 (2022): 109. http://dx.doi.org/10.52568/000997/jcsp/44.02.2022.

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Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl
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Ruiz Preciado, M. A., A. Kassiba, A. Morales-Acevedo, and M. Makowska-Janusik. "Vibrational and electronic peculiarities of NiTiO3 nanostructures inferred from first principle calculations." RSC Advances 5, no. 23 (2015): 17396–404. http://dx.doi.org/10.1039/c4ra16400h.

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Structural, electronic and vibrational properties of nanostructured (NiTiO<sub>3</sub>)<sub>n</sub> clusters were calculated by numerical models based on DFT and semi-empirical quantum chemistry codes.
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Alkan, Fahri, and C. Dybowski. "Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method." Physical Chemistry Chemical Physics 17, no. 38 (2015): 25014–26. http://dx.doi.org/10.1039/c5cp03348a.

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Accurate computation of <sup>207</sup>Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.
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Palos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (2023): 011301. http://dx.doi.org/10.1063/5.0129613.

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Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) intera
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Plekhovich, S. D., S. V. Zelentsov, and I. T. Grimova. "Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile." Химия высоких энергий 57, no. 6 (2023): 443–48. http://dx.doi.org/10.31857/s0023119323060141.

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The interaction of 4-fluorostyrene with 4-CN-PhNO2 in the presence of various solvents has been simulated by quantum chemistry methods. The reaction mechanism and activation barriers of its stages are proposed. The software package Gaussian03 was used for calculations. The optimal geometric parameters of the structures under study were obtained by means of the DFT/WB97XD/DGDZVP2 methods, the TDSCF/DFT/WB97XD/DGDZVP2 and TD-SCF/DFT/PBEPBE/6-311g++(3d2f,3p2d) methods were used to calculate excited singlet and triplet states, and the IEFPCM model was employed to account for the solvent effects. T
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Atilhan, Mert, Tausif Altamash, and Santiago Aparicio. "Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2." Molecules 24, no. 16 (2019): 2963. http://dx.doi.org/10.3390/molecules24162963.

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A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO2 capture by DES at a molecular level. A total of 11 different DES structures, for which high SO2 affinity and solubility is expected, have been selected in this work. SO2 interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to
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Dissertations / Theses on the topic "Quantum chemistry DFT"

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Hammar, Peter. "Quantum Chemical Studies of Enantioselective Organocatalytic Reactions." Licentiate thesis, Stockholm : Bioteknologi, Biotechnology, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4701.

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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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South, Christopher James. "Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc862830/.

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Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving energies within 1 kcal mol-1 on average from those of experiment and providing the first demonstrati
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Chen, Shilu. "Quantum Chemical Modeling of Binuclear Zinc Enzymes." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9705.

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Sutton, Christopher. "Non-empirical tuning in DFT: improvements for modeling charge transport parameters in organic semiconductors." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53030.

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This dissertation is focused on modeling charge-transport in π-conjugated organic materials, which serve as the active materials in light-weight, flexible, organic photovoltaic cells, offering the potential for cheap, ubiquitous renewable energy. In particular, we used computational chemistry to gain insight into the fundamental processes of charge transport within organic semiconductors to derive an understanding of chemical and physical phenomena that can not be explained through experiment alone in order to further the performance of organic-based electronic devices. In order to accurately
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Oladiran, Oladun. "Computational Quantum Study of Intermediates Formed During the Partial Oxidation of Melatonin." Digital Commons @ East Tennessee State University, 2020. https://dc.etsu.edu/etd/3745.

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Melatonin is a neurohormone produced by the pineal gland in the brain. It functions as an antioxidant to scavenge free radicals. Free radicals are reactive species; they often oxidize the cells leading to oxidative stress which may lead to severe health complications. Reaction of melatonin with free radicals is known to be stepwise, as such the stability of the intermediates can be examined. Thus, the possibility of using melatonin as an in vivo spin trap can be determined. Spin traps allow characterization of unstable radical species using electron spin resonance spectroscopy. In this researc
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XUE, YUAN. "Quantum Mechanical Calculations on Ring-opening Reactions of Hexachlorophosphazenes." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1627595429444473.

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Karaoz, Muzaffer Kaan. "Quantum Mechanical Calculation Of Nitrous Oxide Decomposition On Transition Metals." Master's thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/12608999/index.pdf.

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Nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 clusters representing (111) surface were studied quantum mechanically by using the method of ONIOM with high layer DFT region and low layer of molecular mechanics region utilizing universal force field (UFF). The basis set employed in the DFT calculations is the Los Alamos LANL2DZ effective core pseudo-potentials (ECP) for silver, gold, platinum, rhodium and iridium and 3-21G** for nitrogen, oxygen and hydrogen. Nitrous oxide was decomposed on the all metal surfaces investigated in this study by leaving oxygen atom adsorbed as supp
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Warden, Constance E. "Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin." Digital Commons @ East Tennessee State University, 2016. https://dc.etsu.edu/etd/3135.

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Melatonin, a nontoxic natural antioxidant, is of interest as a possible spin trap for use in spectroscopic methods to observe and identify short-lived free radicals, which have been linked to oxidative stress that may result in serious health problems. However, the reaction mechanisms for the oxidation of melatonin to form the product N1-acetyl-N2-formyl-5-methoxykynuramine are still not well understood. Computational quantum chemistry studies have been done on four proposed reaction mechanisms, involving the following major intermediate structures: a dioxetane, an epoxide, a melatonin radical
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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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Books on the topic "Quantum chemistry DFT"

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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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Book chapters on the topic "Quantum chemistry DFT"

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Okumura, M., K. Sakata, K. Tada, et al. "DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts." In Quantum Systems in Chemistry and Physics. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5297-9_19.

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Mammino, Liliana. "Complexes of Furonewguinone B with a Cu2+ Ion. A DFT Study." In Advances in Quantum Systems in Chemistry, Physics, and Biology. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-34941-7_9.

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Mora, M. A., and M. A. Mora-Ramírez. "Small Rhodium Clusters: A HF and DFT Study–III." In Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-74582-4_12.

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Mammino, Liliana, Mireille K. Bilonda, and Tendamudzimu Tshiwawa. "Ab-Initio and DFT Study of the Muchimangin-B Molecule." In Frontiers in Quantum Methods and Applications in Chemistry and Physics. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-14397-2_6.

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Khoudir, A., J. Maruani, and M. Tronc. "SCF, CI and DFT Charge Transfers and XPS Chemical Shifts in Fluorinated Compounds." In Quantum Systems in Chemistry and Physics Volume 2. Springer Netherlands, 2000. http://dx.doi.org/10.1007/0-306-48145-6_5.

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Costa, D., M. Kermarec, M. Che, G. Martra, Y. Girard, and P. Chaquin. "A DFT Study of CO Adsorption on NiII Ions 3-Fold Coordinated to Silica." In New Trends in Quantum Systems in Chemistry and Physics. Springer Netherlands, 2000. http://dx.doi.org/10.1007/0-306-46950-2_15.

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Tshilande, Neani, and Liliana Mammino. "Ab Initio and DFT Computational Study of Myristinin A and a Structurally Related Molecule." In Advances in Quantum Systems in Chemistry, Physics, and Biology. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-34941-7_11.

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Georgiev, L. S., Ya I. Delchev, R. L. Pavlov, and J. Maruani. "Core-Valence Separation for an Open-Shell Atom in the LST-DFT." In Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-4894-8_17.

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Purushotham, Uppula, and G. Narahari Sastry. "Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-31750-7_14.

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Mammino, Liliana. "Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study." In Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-74582-4_16.

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Conference papers on the topic "Quantum chemistry DFT"

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Maity, Indranil, Rishav Dutta, Debashish Das, and Indrajit Maity. "DFT based Molecular Structure Analysis of DNA Nucleotides: Quantum Chemistry based Approach." In 2023 7th International Conference on Electronics, Materials Engineering & Nano-Technology (IEMENTech). IEEE, 2023. http://dx.doi.org/10.1109/iementech60402.2023.10423541.

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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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Yanagida, Shozo, and Takeko Matsumura. "Quantum chemistry molecular modeling for radio-frequency and microwave- frequency thermo-upconversion heating of metal oxides of NiO and Fe2O3." In Ampere 2019. Universitat Politècnica de València, 2019. http://dx.doi.org/10.4995/ampere2019.2019.10234.

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Under irradiance of 1kW-MW, nickel oxide (Ni(II)O, 25 gr)) can heat up to 1,300°C in 6 min, while ferric oxide (Fe(III)2O3, 25gr) up to 88°C in 30 min. Since Ni(II) and Fe(III) have unpaired electron (spin) of respective 2 and 5, the big difference in the MW heating speed must be explained by thermo-upconversion mechanism as recently verified for quick MW heating of water clusters.1) MW heating power by magnetic loss factor of magnetic metal oxides with unpaired electron, i.e., spin dcould not rationalize such heating-speed and temperature difference. Density functional theory-based molecular
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