Relevant bibliographies by topics / Theoretical study (DFT/B3LYP)

Contents

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

Academic literature on the topic 'Theoretical study (DFT/B3LYP)'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Theoretical study (DFT/B3LYP)"

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Shahangi, Fereshte, Alireza Najafi Chermahini, Hossein Farrokhpour, and Abbas Teimouri. "Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study." RSC Advances 5, no. 3 (2015): 2305–17. http://dx.doi.org/10.1039/c4ra08302d.

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The interaction of alkaline earth metal cations including Be<sup>2+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>, Sr<sup>2+</sup> and Ba<sup>2+</sup> with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).
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Ayat Ahmed shukran, Lekaa Hussein Khdaim, and Kawther Kareem Raheem. "Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory." Journal of Kufa for Chemical Sciences 3, no. 3 (2024): 57–67. https://doi.org/10.36329/jkcm/2024/v3.i3.15575.

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The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness
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Rossi Fernández, Ana C., Nicolás F. Domancich, Ricardo M. Ferullo, and Norberto J. Castellani. "Aluminum adsorption on graphene: Theoretical study of dispersion effects." Journal of Theoretical and Computational Chemistry 18, no. 04 (2019): 1950019. http://dx.doi.org/10.1142/s0219633619500196.

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The interaction between a single atom and graphene is an example in which the density functional theory (DFT) presents serious difficulties in giving an appropriate description of the adsorbate–substrate interaction, giving also different predictions according to the chosen approximation. The present calculations sustain that the inclusion of dispersion interactions in the framework of DFT for the Al/graphene system lead to potential energy curves of different nature according to the theoretical approach employed. The adsorption of an Al atom on the graphene surface was studied using both clus
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ZHA, DONG, LAI-CAI LI, YAN ZHENG, XIN WANG, AN-MIN TIAN, and NING-BEW WONG. "THEORETICAL STUDY OF THE HYDROLYSIS MECHANISM OF METABOLIC PRODUCT FROM TIRAPAZAMINE'S UNDERGOING ENZYMATIC CATALYSIS." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 235–42. http://dx.doi.org/10.1142/s0219633606002143.

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Two different hydrolysis mechanisms of metabolic product from tirapazamine's enzymatic catalysis have been studied by density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-311+G(d) levels. The results indicate that the activation barrier of rate-controling step of Brown's model is smaller than that of Denny's model.
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Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

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AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is
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KE, HONG-WEI, LI RAO, XIN XU, and YI-JING YAN. "THEORETICAL STUDY OF GLYCINE CONFORMERS." Journal of Theoretical and Computational Chemistry 07, no. 04 (2008): 889–909. http://dx.doi.org/10.1142/s0219633608004192.

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Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Møller–Plesset perturbation theory (MP2) combined with basis sets of 6-31+G*, aug-cc-pVDZ, and aug-cc-pVTZ. Solvation effects were considered by using polarizable continuum model. Results from B3LYP and X3LYP were in generally good agreement with those of MP2, while PBE1PBE was shown to be inferior for the description of conformational potential energy surfaces. Conformers Ip, IIp, IIn, IIIp, IIIn, and IVn were all found to be low-lying states within 2.0 kcal/mo
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Wang, Ying. "Theoretical Study on Fluorescence Spectra of Three Coumarin Derivatives." Applied Mechanics and Materials 389 (August 2013): 25–28. http://dx.doi.org/10.4028/www.scientific.net/amm.389.25.

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The fluorescence spectra of three coumarin derivatives are studied. Geometric configurations of the three compounds are optimized by DFT method of quantum chemistry on B3LYP/6-31G. There is no imaginary frequency in vibrational analysis. Their excitation spectra are calculated by TD-DFT method. Furthermore, geometric configurations in excited state of the three compounds are optimized by CIS method. Based on the excited configuration emission spectra are also calculated. All the calculated results are in good agreement with experimental values.
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Guo, Ying, Huaxin Zhu, Guofeng Yang, et al. "Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450062. http://dx.doi.org/10.1142/s021963361450062x.

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A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenoph
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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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Șen, İbrahim, Cem Burak Yildiz, and Akın Azizoğlu. "Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles." Analele Universitatii "Ovidius" Constanta - Seria Chimie 23, no. 1 (2012): 121–27. http://dx.doi.org/10.2478/v10310-012-0020-7.

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Abstract The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfa
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Dissertations / Theses on the topic "Theoretical study (DFT/B3LYP)"

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Alhabradi, Thuraya Faleh. "DFT Study of the Covalent Functionalization of Double Nitrogen Doped Graphene." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2018. http://digitalcommons.auctr.edu/cauetds/120.

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Covalent functionalization significantly enhances the utility of carbon nanomaterials for many applications. In this study, we investigated the functionalization of double nitrogen doped graphene by the addition of different alkyl and phenyl functional groups at N atoms in syn and anti-configurations. Density functional theory calculations at the B3LYP/def-SV(P) level were employed to understand the syn versus anti preference on functionalization. The bond lengths, bond angles, relative energies, deformation energies and HOMO-LUMO energy gaps, of the syn and anti-configurations of the function
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CIPRIANO, MARCOS LUIS ANTONIO. "Theoretical study of semiconductor heterojunctions for photo-and electro-catalysis." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2022. http://hdl.handle.net/10281/374415.

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La presente tesi è centrata sul trattamento computazionale di ossidi di metalli di transizione e semiconduttori classici. L'interesse per questi materiali è dovuto alle loro proprietà elettroniche, ottiche e magnetiche e alla loro vasta gamma di applicazioni nella catalisi, nei dispositivi elettronici e nella foto ed elettrocatalisi. Una delle proprietà fondamentali di questi materiali è il gap di banda, che determina le proprietà ottiche, elettriche e chimiche. Da un punto di vista teorico, la metodologia più utilizzata per descrivere il gap di banda di questi materiali è la teoria funzionale
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Potente, Gabriele. "Theoretical study for CO2 methanation on nickel-based catalysts." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2021. http://amslaurea.unibo.it/24389/.

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Among the catalytic reactions of CO2, the Sabatier reaction, or CO2 methanation reaction, is a suitable process for the conversion of carbon dioxide from point sources, like industrial flue gas, before it enters the atmosphere. Methane obtained through hydrogenation can be used both as a fuel or converted in high value-added chemicals. In this work, we carried out a theoretical study on CO2 interactions with nickel catalysts, using a density functional theory. Catalysts were treated with a “cluster” approach, in order to better understand the specific sites of adsorption. We modelled pure nick
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Fredriksson, Tore. "Carbon Nanotubes : A Theoretical study of Young's modulus." Thesis, Karlstads universitet, Fakulteten för hälsa, natur- och teknikvetenskap (from 2013), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-32351.

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Carbon nanotubes have extraordinary mechanical, electrical, thermal andoptical properties. They are harder than diamond yet exible, have betterelectrical conductor than copper, but can also be a semiconductor or evenan insulator. These ranges of properties of course make carbon nanotubeshighly interesting for many applications. Carbon nanotubes are already usedin products as hockey sticks and tennis rackets for improving strength and exibility. Soon there are mobile phones with exible screens made fromcarbon nanotubes. Also, car- and airplane bodies will probably be mademuch lighter and strong
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Dumon, Alexandre. "Selective Alcohol Amination : theoretical Study for the Design of Innovative Heterogenerous Catalysts." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSEN020.

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Les polyamines sont des intermédiaires industriels très importants, cependant leur production dépend du pétrole, d’un apport en hydrogène et de produits toxiques (HCN, HCl). Il est donc important de changer de matière première. Dans cette optique, nous visons ici à aminer des alcools biosourcés. Nous avons donc réalisé des calculs DFT afin de comprendre les étapes clés de l’amination d’alcools, pour en maitriser les principes et résultats.En particulier, nous avons montré que l’environnement chimique jouait un grand rôle pendant cette réaction : expérimentalement, le Nickel (Ni) est plus actif
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García, Melchor Maximiliano. "Theoretical Study on Pd-catalyzed Cross-Coupling Reactions." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/96827.

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D’ençà el seu descobriment, fa ja prop de tres dècades, les reaccions d’acoblament creuat C-C catalitzades per Pd han esdevingut una de les transformacions més poderoses dins la química organometàl·lica. De fet, tres dels desenvolupadors de les reaccions d’acoblament més emprades (reaccions de Heck, Suzuki i Negishi) van ésser guardonats l'any 2010 amb el premi Nobel de Química. El mecanisme general de les reaccions d'acoblament creuat C-C consisteix en tres etapes: addició oxidant, transmetal·lació, i eliminació reductiva. La millora d’una reacció comporta el coneixement profund del seu mecan
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Novell, Leruth Gerard. "Catalytic Ammonia Oxidation on Noble Metal Surfaces: A Theoretical Study." Doctoral thesis, Universitat Rovira i Virgili, 2008. http://hdl.handle.net/10803/9098.

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This thesis is based on the study of ammonia oxidation on platinum group metals. The objectives of this thesis are accept or discard the diverse mechanisms proposed. Even suggest the most appropriate according to the data obtained. To carry out this work is necessary to know the geometry of each species that may exist on the surface of the catalyst and the transition states of the reactions that lead from one species (or combination of species) to another. This is know the key points of a reaction (activation energy and reaction enthalpy). With all data obtained was proposed a microkinetic mod
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Payton, John L. PhD. "The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study." Cleveland, Ohio : Case Western Reserve University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297.

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Thesis (Doctor of Philosophy)--Case Western Reserve University, 2010<br>Department of Chemistry Title from PDF (viewed on 2010-05-25) Includes abstract Includes bibliographical references and appendices Available online via the OhioLINK ETD Center
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Szemjonov, Alexandra. "Mixed experimental/theoretical study of quantum dot sensitized solar cells." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066301/document.

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Une approche mixte théorique/expérimentale a été utilisé pour analyser les composants semi-conducteurs des cellules solaires à boites quantiques, ainsi que les interfaces qui se forment entre eux. En ce qui concerne la partie théorique de cette thèse, tout d'abord on a identifié un protocole computationnel pour décrire les propriétés géométriques et électroniques du bulk et les surfaces de CdSe. Après, les nanoplaquettes CdSe de plusieurs épaisseurs et passivé par plusieurs ligands distincts ont été simulés. Ensuite, une hétéro-structure nanocristal - semi-conducteurs à large bande interdite a
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Lima, Benedicto Augusto Vieira. "Estudo teórico das propriedades de complexos de rutênio contendo ligantes bifosfina, mercaptoligantes, picolilnato e benzonitrila." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/75/75134/tde-09112015-163018/.

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Neste trabalho foi feito o estudo teórico de complexos de rutênio de fórmula: cis-[RuCl2(NN)(PP)], [Ru(NS)(bipy)(PP)]+, [Ru(pic)(bipy)(PP)]+ e [RuCl(bCN)(bipy)(PP)]+, onde NN = 2,2\'-bipiridina (bipy), 4,4\'-dimetil-2,2\'-bipiridina (Mebipy) e 1,10-fenantrolina (phen); PP = 1,1-Bis(difenilfosfino)metano (dppm), 1,2-Bis(difenilfosfino)etano (dppe), 1,3-Bis(difenilfosfino)propano (dppp), 1,4-Bis(difenilfosfino)butano (dppb) e 1,1\'-Bis(difenilfosfino)ferroceno (dppf), NS = 2-mercaptopiridina (pyS), 2-mercaptopirimidina (prm), 4,6-dimetil-2-mercaptopirimidina (dmpm); pic = 2-picolinato; bCN = ben
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Book chapters on the topic "Theoretical study (DFT/B3LYP)"

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Kakkar, Harjasnoor, Berta Martínez-Bachs, and Albert Rimola. "An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models." In Computational Science and Its Applications – ICCSA 2022 Workshops. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-10562-3_21.

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AbstractThe interstellar medium is extremely heterogeneous in terms of physical environments and chemical composition. Spectroscopic observations in the recent decades have revealed the presence of gaseous material and dust grains covered in ices predominantly of water in interstellar clouds, the interplay of which may elucidate the existence of more than 250 molecular species. Of these species of varied complexity, several terrestrial carbon-containing compounds have been discovered, known as interstellar complex organic molecules (iCOMs) in the astrochemical argot. In order to investigate th
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Chattaraj, Pratim Kumar, Ranjita Das, Soma Duley, and Jean-Louis Vigneresse. "Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-31750-7_4.

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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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Randino, Carlos, Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, and José M. Lluch. "A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-41272-1_16.

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Zhao, Zhanxia, Min Li, and Zhongquan Ma. "Theoretical Study of Nc-Si: H Thin Film by Dft Method and Phonon Confine Model." In Proceedings of ISES World Congress 2007 (Vol. I – Vol. V). Springer Berlin Heidelberg, 2008. http://dx.doi.org/10.1007/978-3-540-75997-3_254.

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Dhail, Seema, Prabhat Ranjan, and Tanmoy Chakraborty. "Correlation of the Experimental and Theoretical Study of some Novel 2-Phenazinamine Derivatives in terms of DFT-Based Descriptors." In Crystallizing Ideas – The Role of Chemistry. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-31759-5_7.

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Ziat, Younes, Hamza Belkhanchi, Zakaryaa Zarhri, and Charaf Laghlimi. "Theoretical Study of the Optical, Structural and Electronic Properties of Germanium Dioxide ( GeO2 ) Doped with Ti and Nb by the DFT Method with mBJ Correction." In NanoRevolution. CRC Press, 2025. https://doi.org/10.1201/9781003499732-11.

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Yuryeva, E. I., and M. I. Oshtrakh. "The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for α- and β-subunits in deoxyhemoglobin and for deoxymyoglobin." In HFI/NQI 2007. Springer Berlin Heidelberg, 2008. http://dx.doi.org/10.1007/978-3-540-85320-6_87.

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Moussi Sofiane and Ouamerali Ourida. "Comparative study between ONIOM, ab initio and DFT methods, application: &alpha; and &beta; L-fucopyranose." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-393.

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The ONIOM method was used to reproduce geometrical parameters, atomic charges, dipole moment for &amp;alpha; and &amp;beta; L-Fucopyranose which are biological interest molecules. The results of ONIOM(MP2/HF) and ONIOM(B3LYP/HF) calculations were compared to the values obtained by means of its corresponding theoretical levels MP2, DFT and RHF with 6-31G* bases set, using GAUSSIAN 98 software.
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Díaz, Mario G., Esteban G. Vega-Hissi, Matias F. Andrada, and Juan C. Garro Martinez. "Computer-assisted Study of Garlic Organosulfur as Antioxidant Agents." In Advanced Pharmacy. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815049428123010006.

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Although many sulfur-containing garlic compounds exhibit antioxidant activity, little is known about the molecular mechanisms through which these compounds react with reactive oxygen species. For this reason, in this chapter, we present a summary of various papers in which, the scavenging of hydrogen peroxide and hydroxyl radical by garlic compounds allyl methyl disulfide, allyl methyl sulfide, and diallyl sulfide is analyzed from a theoretical-quantum outlook. Different computational methods and methodologies were analyzed. The DFT functional B3LYP, CAM-B3LYP, BKM, M05-2X, and M06-2X and even
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Conference papers on the topic "Theoretical study (DFT/B3LYP)"

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Rahman, Md Shahriar, Apon Kumar Datta, and Md Ferdous Wahid. "A Theoretical Study on Non-Leaded Sr3NCl3 Perovskite through SCAPS-1D Using DFT-Derived Properties." In 2024 15th International Conference on Computing Communication and Networking Technologies (ICCCNT). IEEE, 2024. http://dx.doi.org/10.1109/icccnt61001.2024.10725338.

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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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Singh, Ambrish. "Pyran Derivatives as Acidizing Corrosion Inhibitors for N80 Steel in Hydrochloric Acid: Theoretical and Experimental Approaches." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-12835.

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Absrract The corrosion inhibition performance of pyran derivatives (AP) on N80 steel in 15% HCl was investigated by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, weight loss, contact angle and scanning electron microscopy (SEM) measurements, DFT and molecular dynamic simulation. The adsorption of APs on the surface of N80 steel obeyed Langmuir isotherm. Potentiodynamic polarization study confirmed that inhibitors are mixed type with cathodic predominance. Molecular dynamic simulation was applied to search for most stable configuration and adsorption energies for t
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Singh, Ambrish. "Corrosion Mitigation Properties of Xanthone Derivatives as Novel and Efficient Corrosion Inhibitors for P110 Steel in Acidizing Fluid: Experimental and Theoretical Studies." In LatinCORR 2023. AMPP, 2023. https://doi.org/10.5006/lac23-19928.

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Abstract Corrosion of metal during the acidizing process is destructive. The past research reveals the development of corrosion inhibitors that are effective only in lower acidic conditions. The present study aimed to fill the gap by the development of two xanthone derivatives, namely 12-(4-chlorophenyl)-9,9-dimethyl-8,9,10,12-tetrahydro-11H-benzo[a]xanthen-11-one (BX-Cl) and 9,9-dimethyl-12-(4-nitrophenyl)-8,9,10,12-tetrahydro-11H-benzo[a]xanthen-11-one (BX-NO2) using microwave irradiation techniques and well-characterized via IR, NMR, and MS for the corrosion inhibition of P110 steel in 15%
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Popović-Nikolić, Marija R., Gordana Popović, Slavica Oljačić, and Katarina Nikolić. "Theoretical and experimental study of bilastine ionization." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.427pn.

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The protolytic equilibria of bilastine were studied experimentally and theoretically. The pKa values were determined potentiometrically at a constant ionic strength (0.1 M NaCl) and temperature 25 °C. Energy calculation of the optimized structures of the equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the Density Functional Theory (DFT). The results of the theoretical study helped to define the ionization profile of bilastine and to assign the experimentally determined pKa values to the corresponding ionizable groups.
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ARSENE, Ion, and Viorica PURCEL. "Theoretical study of the anti-radical activity of 3,4,4΄- trihydroxy-trans-stilbene." In Învățământul superior: tradiţii, valori, perspective. "Ion Creanga" State Pedagogical University, 2023. http://dx.doi.org/10.46727/c.29-30-09-2023.p383-389.

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In this paper, the antioxidant capacity of the polyphenol 3,4,4΄-trihydroxy-trans-stilbene (3,4,4΄-TSH) was theoretically determined, using the GAUSSIAN 09 software package, applying the DFT method with the hybrid exchange-correlation functional B3LYP and the standard 6-31G basic sets. The mechanism of neutralization of the free radical DPPH• (2,2-diphenyl-1-picrylhydrazyl) with 3,4,4΄-TSH, through the direct transfer of hydrogen in the gas phase, was described. The complete neutralization process takes place in 3 consecutive stages and from a thermodynamic point of view the reaction is exothe
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Alves, Adrielly, and Régis Casimiro Leal. "Theoretical study of the mechanism of chromogenic chemodosimeters in the detection of sulfhydryl (SH–) and hydroxyl (OH–) anions." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020128.

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Sulfide (S2−) is a biologically and environmentally important anion. Exposure to the sulfide anion can cause chronic, respiratory diseases and irritations in the skin and mucous membranes. The protonated HS− or H2S forms are more toxic than the S2− itself. A derivative of the family of 2,4,6-triaryl-pyrylium cations bearing an amine in the para position of the 4-aryl group is sensitive for detecting sulfide anions in solution. Through DFT calculations, performed at level B3LYP/6-31+G(d) in gas phase, these authors present the thermodynamic stability of the interaction of chemodosimeters derive
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Paschoal, Diego F. S., and Joyce H. C. e. Silva. "Relativistic prediction of Pt-195 NMR chemical shift using the NMR- DKH basis sets." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020184.

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Nuclear magnetic resonance (NMR) spectroscopy has played an important role in the discovery and design of new drugs with antitumor potential and the Pt-195 NMR has a fundamental role since the Pt-195 nucleus is very sensitive to the nature of the ligands in the coordination sphere and the oxidation state of the metal. The theoretical prediction of the Pt-195 NMR chemical shift is an extremely difficult task in which several factors must be taken into accounts, such as basis sets, electronic correlation, solvent, and relativistic effects. In an earlier study, Paschoal et al. developed the NMR-D
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Andrade, Maria Andreizi Monteiro de, Iran da Luz Sousa, and Régis Casimiro Leal. "Heats of Formation for Iodine Compounds: A DFT Study." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020181.

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The heat formation of 33 molecules for the iodine compounds were performed using the functional density theory (DFT) (B3LYP, M06-2X and WB97XD), and the basis sets (6-311G (d, p) and cc-pVQZ + d). The best agreement with experimental data was achieved by using B3LYP/cc-pVQZ+d, WB97XD/6-311G (d,p) and MP2/6-311G (d,p).
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Almeida, Antonio L. de, and João B. L. Martins. "DFT study of Anti Sars-Cov-2 EIDD-1931 and EIDD-2801 molecular structures." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020187.

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Scientists around the world are joining efforts in the study of the current SARS-CoV-2 virus and the Covid-19 disease. As a result, several compounds have been studied for the treatment of SARS-CoV-2, among them there are N4-hydroxycytidine prodrug (NHC; EIDD-1931), and EIDD-2801, that have shown antiviral activity against SARS-CoV-2. We have studied the structural and electronic properties of these molecules using B3LYP functional and aug-cc-pVDZ basis set.
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Reports on the topic "Theoretical study (DFT/B3LYP)"

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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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