Relevant bibliographies by topics / DFT. MP2

Contents

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

Academic literature on the topic 'DFT. MP2'

Author: Grafiati
Published: 29 September 2021
Last updated: 30 July 2025

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Journal articles on the topic "DFT. MP2"

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LUKEŠ, VLADIMÍR, ROLAND ŠOLC, MARIO BARBATTI, HANS LISCHKA, and HARALD-FRIEDRICH KAUFFMANN. "TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS." Journal of Theoretical and Computational Chemistry 09, no. 01 (2010): 249–63. http://dx.doi.org/10.1142/s0219633610005645.

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A systematic study of torsional potential curves in electronic ground state based on second-order Møller–Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data. However, the semiempirical AM1 energy barriers at perpendicular orientation are ca. 30% smaller than the MP2 ones. The DFT calculations indicate optimal plan
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Semrád, Hugo, Ctibor Mazal, and Markéta Munzarová. "Free Radical Isomerizations in Acetylene Bromoboration Reaction." Molecules 26, no. 9 (2021): 2501. http://dx.doi.org/10.3390/molecules26092501.

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The experimentally motivated question of the acetylene bromoboration mechanism was addressed in order to suggest possible radical isomerization pathways for the syn-adduct. Addition–elimination mechanisms starting with a bromine radical attack at the “bromine end” or the “boron end” of the C=C bond were considered. Dispersion-corrected DFT and MP2 methods with the SMD solvation model were employed using three all-electron bases as well as the ECP28MWB ansatz. The rate-determining, elimination step had a higher activation energy (12 kcal mol−1) in case of the “bromine end” attack due to interme
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Badawi, Hassan M., and Wolfgang Förner. "DFT and MP2 Study of the Molecular Structure and Vibrational Spectra of the Anticancer Agent Cyclophosphamide." Zeitschrift für Naturforschung B 67, no. 12 (2012): 1305–13. http://dx.doi.org/10.5560/znb.2012-0069.

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The possible conformations in the most stable structure of cyclophosphamide were investigated at the DFT-B3LYP and MP2/6-311G** levels of calculation. The axial structure is calculated to be lower in energy than the equatorial form of cyclophosphamide by 5 (MP2) to 6 (DFT) kcal mol-1 because of a very weak anomeric effect and weak conjugation. Further it is the same structure as the one found in the X-ray investigations both of the hydrate and of the anhydrous form. The computed DFT vibrational frequencies of the axial structure were used to analyze the infrared and Raman spectra using normal-
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Sirirak, Jitnapa, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, and Adrian J. Mulholland. "Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes." PeerJ Physical Chemistry 2 (May 20, 2020): e8. http://dx.doi.org/10.7717/peerj-pchem.8.

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To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested included several popular Density Functional Theory (DFT) functionals, second-order Møller Plesset perturbation theory (MP2) and its spin-component scaled variant (SCS-MP2), and coupled cluster singles and doubles and perturbative triples (CCSD(T)). Different basis sets were tested. CCSD(T)/aug-cc-pVTZ results for all 20 reactions were used to bench
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Sharma, Divya, and Martin J. Paterson. "The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory." Photochem. Photobiol. Sci. 13, no. 11 (2014): 1549–60. http://dx.doi.org/10.1039/c4pp00211c.

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MP2, DFT and TD-DFT applied to benzene–(water)<sub>6</sub> clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.
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Fadda, Elisa, and Robert J. Woods. "Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations." Canadian Journal of Chemistry 91, no. 9 (2013): 859–65. http://dx.doi.org/10.1139/cjc-2012-0542.

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In this work we analyze the effect of the inclusion of an empirical dispersion term to standard DFT (DFT-D) in the prediction of the conformational energy of the alanine dipeptide (Ala2) and in assessing the relative stabilities of short polyalanine peptides in helical conformations, i.e., α and 310 helices, from Ala4 to Ala16. The Ala2 conformational energies obtained with the dispersion-corrected GGA functional B97-D are compared to previously published high level MP2 data. Meanwhile, the B97-D performance on larger polyalanine peptides is compared to MP2, B3LYP and RHF calculations obtained
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Karttunen, Antti J., Denis Usvyat, Martin Schütz, and Lorenzo Maschio. "Dispersion interactions in silicon allotropes." Physical Chemistry Chemical Physics 19, no. 11 (2017): 7699–707. http://dx.doi.org/10.1039/c6cp08873b.

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Piccini, GiovanniMaria, Maristella Alessio, and Joachim Sauer. "Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI." Physical Chemistry Chemical Physics 20, no. 30 (2018): 19964–70. http://dx.doi.org/10.1039/c8cp03632b.

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Dobado, J. A., and José Molina. "Adenine−Hydrogen Peroxide System: DFT and MP2 Investigation." Journal of Physical Chemistry A 103, no. 24 (1999): 4755–61. http://dx.doi.org/10.1021/jp990671n.

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Beni, Alireza Salimi, Alireza Najafi Chermahini, Hashem Sharghi, and Setareh Mirzaei Monfared. "MP2, DFT and ab initio calculations on thioxanthone." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 82, no. 1 (2011): 49–55. http://dx.doi.org/10.1016/j.saa.2011.06.059.

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Dissertations / Theses on the topic "DFT. MP2"

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Braïda, Benoît. "Etude théorique des liaisons à trois électrons dans les ions radicaux." Paris 11, 2002. http://www.theses.fr/2002PA112197.

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Les semi-liaisons à trois électrons, où l'orbitale liante est doublement occupée tandis que l'anti-liante correspondante l'est simplement, apparaissent de plus en plus dans les publications aussi bien expérimentales que théoriques. Pourtant, beaucoup reste à faire l'adéquation des méthodes de structure électronique au traitement des liaisons à trois électrons. Cette thèse a tout d'abord pour but de précisément mener cette analyse. Plusieurs défauts physiques importants ont été mis en évidence concernant deux méthodes de calculs très courantes; les méthodes de la fonctionnelle de la densité, pu
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Pereira, Arquimedes Mariano. "Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4." Universidade Federal da Paraíba, 2016. http://tede.biblioteca.ufpb.br:8080/handle/tede/9207.

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Submitted by ANA KARLA PEREIRA RODRIGUES (anakarla_@hotmail.com) on 2017-08-02T12:48:15Z No. of bitstreams: 1 arquivototal.pdf: 9118352 bytes, checksum: 10cb4965cf17b6691c55ca0de741b9d2 (MD5)<br>Made available in DSpace on 2017-08-02T12:48:15Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 9118352 bytes, checksum: 10cb4965cf17b6691c55ca0de741b9d2 (MD5) Previous issue date: 2016-09-30<br>Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPq<br>This work deals with the computational quantum study of structural, electronic, vibrational, hyperconjugative and topologi
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Tuma, Christian. "A QM/QM hybrid method for MP2/Plane-Wave-DFT studies of extended systems." Doctoral thesis, [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=983810583.

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Manjarrez, Escobar Paul Jessus. "Cálculo del potencial de oxido-reducción involucrado en la formación de enlaces disulfuro que actúan como switch redox por el método G# (MP2)." Tesis de Licenciatura, Universidad Autónoma del Estado de México, 2021. http://hdl.handle.net/20.500.11799/112529.

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Tesis de licenciatura donde se concentra la información del trabajo de investigación realizado por el alumno<br>Las proteínas desempeñan diversas funciones biológicas dependiendo de su localización celular. Algunas proteínas utilizan la formación de enlaces disulfuro reversible como interruptor, regulando funciones biológicas como la activación y/o inhibición. Los enlaces disulfuro estabilizan la conformación de un péptido, sin embargo, la formación del enlace más común es la oxidación de dos moléculas de cisteína para llegar a la formación de cistina, resultando en un proceso redox. Los grup
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Fontineles, Tancredo Augusto de Carvalho. "Estudo teórico da interação entre a criptolepina e o DNA utilizando métodos ab initio DFT/DCACP e MP2." reponame:Repositório Institucional da UFABC, 2010.

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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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Ng, Ping-leung, and 吳炳樑. "Assessment of performance of different computational methods (DFT and MP2) with different levels of basis sets benchmarked by CBS-QB3 methodby selected reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2010. http://hub.hku.hk/bib/B45607266.

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Vogler, Sigurd [Verfasser], and Christian [Akademischer Betreuer] Ochsenfeld. "Development of efficient and low-scaling methods to compute molecular properties at MP2 and double-hybrid DFT levels / Sigurd Vogler ; Betreuer: Christian Ochsenfeld." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2018. http://d-nb.info/1221524240/34.

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MARTINS, L. S. C. "Conjunto de bases Gaussianas aumentado de qualidade quádrupla zeta de valência para os átomos K e Sc-Kr: aplicação em cálculos HF, MP2 e DFT de propriedades elétricas moleculares." Universidade Federal do Espírito Santo, 2013. http://repositorio.ufes.br/handle/10/7450.

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Made available in DSpace on 2018-08-01T22:29:39Z (GMT). No. of bitstreams: 1 tese_6761_Dissertação Mestrado Lucas Sousa.pdf: 547187 bytes, checksum: 967248ba36be2e57c3518286cc6f52d0 (MD5) Previous issue date: 2013-08-06<br>Conjunto de bases Gaussianas aumentado de qualidade quádrupla zeta de valência mais funções de polarização para os átomos de K e de Sc até Kr é apresentado. Ele foi construído a partir do conjunto não aumentado para todos os elétrons pela adição de funções difusas (simetrias s, p, d, f, g e h), que foram otimizadas para o estado fundamental dos ânions. A partir desse conju
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Almoukhalalati, Adel. "Applications of variational perturbation theory in relativistic molecular quantum mechanics." Toulouse 3, 2016. http://www.theses.fr/2016TOU30172.

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Le père même de la mécanique quantique relativiste P. A. M. Dirac a prédit que la version plus réaliste de la mécanique quant ique qu'il a misen place n'offrirait pas beaucoup plus par rapport à la formulation non relativiste de la mécanique quantique lorsqu'il est appliqué à des systèmes atomiques et moléculaires ordinaires. Lorsque la théorie quantique relativiste avait environ 40 années, les gens avaient commencé à recogenize à quel point les effets relativistes peuvent être même pour l'étude des systèmes atomiques et moléculaires. Les effets relativistes se manifestent par la contraction d
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Books on the topic "DFT. MP2"

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Jan, Maes, and Vercammen Marc, eds. Digital audio technology: A guide to CD, MiniDisc, SACD, DVD(A), MP3 and DAT. 4th ed. Focal, 2001.

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Vercammen, Marc, and Jan Maes. Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD, MP3 and DAT. Taylor & Francis Group, 2013.

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Vercammen, Marc, and Jan Maes. Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD, MP3 and DAT. Taylor & Francis Group, 2013.

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Vercammen, Marc, and Jan Maes. Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD, MP3 and DAT. Taylor & Francis Group, 2013.

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Vercammen, Marc, and Jan Maes. Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD, MP3 and DAT. Taylor & Francis Group, 2013.

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Maes, Jan. Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD, MP3 and DAT. Taylor & Francis Group, 2017.

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Ormesson, Jean d', and Daniel Nicodème. Un jour je m'en irai sans en avoir tout dit: Livre audio 1 CD MP3. AUDIOLIB, 2013.

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Digital Audio Technology: A Guide to CD, MiniDisc, SACD, DVD(A), MP3 and DAT, Fourth Edition. 4th ed. Focal Press, 2001.

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Book chapters on the topic "DFT. MP2"

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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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Ramalingam, M., K. Ramasami, P. Venuvanalingam, and V. Sethuraman. "C-H Functionalisation Through Singlet Chlorocarbenes Insertions – MP2 and DFT Investigations." In Computational Science – ICCS 2006. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/11758532_21.

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Coletti, Cecilia, and Nazzareno Re. "Performance of DFT and MP2 Approaches for Geometry of Rhenium Allenylidenes Complexes and the Thermodynamics of Phosphines Addition." In Computational Science and Its Applications – ICCSA 2012. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-31125-3_55.

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Remmert, Volker. "Das Mathematische Forschungsinstitut Oberwolfach: Vom „Reichsinstitut für Mathematik“ zur internationalen „sozialen Forschungsinfrastruktur“ (1944–1960er Jahre)." In Organization & Public Management. Springer Fachmedien Wiesbaden, 2024. http://dx.doi.org/10.1007/978-3-658-44331-3_4.

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ZusammenfassungDas Mathematische Forschungsinstitut Oberwolfach (MFO) ist seit 2005 Mitglied der Leibniz-Gemeinschaft und genießt international höchstes Ansehen. Es wurde im Herbst 1944 gegründet als „Reichsinstitut für Mathematik“, dessen Aufgaben sehr umfassend waren, aber völlig im zeitgenössischen institutionellen Rahmen blieben. In den 1950er und 1960er Jahren entwickelte das MFO sich zu einem Tagungszentrum, das zunehmend auch international ausstrahlte, d. h. hin zu einer „sozialen Forschungsinfrastruktur“ wie sie in der deutschen Forschungslandschaft der 1950er und 1960er Jahre völlig n
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Soscún Humberto. "Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-463.

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The results of ab initio and density functional theory DFT calculations of dipole moments and electronic contributions to static dipole (hyper)polarizabilities of benzaldehyde and thiobenzaldehyde molecules in gas phase are presented. These properties were evaluated at the SCF, MP2, MP4 and DFT (B3LYP) levels of theory with a selection of basis sets that include polarization and diffuse functions on the C, O, S and H atoms: 6-31+G(d,p) (A), 6-311++G(3d,3p) (B), 6-31+G(d*,p) (C) and the Sadlej (D) basis sets, using HF/A, MP2/A and B3LYP/A optimized geometries under the Cs symmetry restriction.
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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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Magalhães, Isaac Oliveira Miranda, and João B. L. Martins. "Estudo DFT e MP2 da interação H2S...SO2." In Livro de Resumos do V Encontro Regional da Sociedade Brasileira de Química SBQ Centro Oeste. Editora Letra1, 2022. http://dx.doi.org/10.21826/9786587422237-23.

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Olah, George A., Golam Rasul, Ludger Heiliger, and G. K. Surya Prakash. "Preparation, NMR Spectroscopic, and ab Initio/DFT/ GIAO-MP2 Studies of Halomethyl Cations." In World Scientific Series in 20th Century Chemistry. World Scientific Publishing Company, 2003. http://dx.doi.org/10.1142/9789812791405_0077.

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Torrent, Maricel, Miquel Duran, and Miquel Solà. "How similar are HF, MP2, and DFT charge distributions in the Cr(CO)6 complex?" In Advances in Molecular Similarity. Elsevier, 1996. http://dx.doi.org/10.1016/s1873-9776(96)80010-1.

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M., Siva Kumar, Rajamani D., and Balsubramanian E. "Experimental Investigations and Multi-Objective Optimization of Selective Inhibition Sintering Process Using the Dragonfly Algorithm." In Applications of Artificial Intelligence in Additive Manufacturing. IGI Global, 2022. http://dx.doi.org/10.4018/978-1-7998-8516-0.ch005.

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The chapter focuses on utilizing a hybrid approach of response surface methodology and dragonfly algorithm for investigations and optimization of the selective inhibition sintering (SIS) process to improve the mechanical strengths such as tensile and flexural of fabricated high density polyethylene parts. The layer thickness (LT), heater energy (HE), heater and printer feedrate (HFR &amp; PFR) are considered as the independent variables for the investigation. The SIS experiments are planned and conducted through a response surface methodology-based box-Behnken design approach to fabricate the
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Conference papers on the topic "DFT. MP2"

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Morales, José L., José R. Vera, Alfredo Viloria, Akio Ikeda, and Masakatu Ueda. "Determination of Galvanic Effect and Flow Effect on CO2 Corrosion Behavior Using a Dynamic Field Tester." In CORROSION 1995. NACE International, 1995. https://doi.org/10.5006/c1995-95116.

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Abstract The corrosion behavior of carbon steels (L80 and C90) galvanically coupled to corrosion resistant alloys (13% Cr and 22% Cr) has been investigated in a Dynamic Field Tester (DFT) installed at a Gas / Condensate well head located near ANACO, Venezuela, which was producing an average of 270 NM3/min (13.8 MMSCF/D) of gas and 10 1/min (93 bbl/d) of liquid with 50 % water cut. The tests were run for two months at about 0.8 MPa (117 psi) CO2 partial pressure and 85°C. The effect of area ratio was studied at different superficial gas velocities (from 4 to 60 m/s). Results showed that couplin
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Wenzel, Baris, Eberhard Möller, Benjamin Schmid, and Christiane Weber. "Creating an openly accessible database for bridges and engineering models and their digital twins – the bridge over the Rhine by Fritz Leonhardt as a case study." In IABSE Congress, San José 2024: Beyond Structural Engineering in a Changing World. International Association for Bridge and Structural Engineering (IABSE), 2024. https://doi.org/10.2749/sanjose.2024.0661.

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&lt;p&gt;For a research project, founded by the German Research Foundation (DFG), an interdisciplinary team of civil engineers, construction historians, restorers, and architects has set itself the goal of documenting and preserving the last witnesses of the method of model analysis, where physical measurement models were used as a tool to examine the structural behaviour of load-bearing constructions in the era of high modernity. This contribution gives an insight into how digital twins are created, as well as how the data and information on these last witnesses were collected, stored, and pr
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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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Oliveira, Ector Vantwyly Sales de, Keyla Mirelly Nunes de Souza, Juliana Angeiras Batista da Silva, and Ana Elizabete de Araújo Machado. "ESTUDO DO EFEITO SOLVENTE NAS PROPRIEDADES ÓPTICAS NÃO LINEARES DE DERIVADOS POLIÊNICOS." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020133.

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The study of the properties of nonlinear optics (ONL) has been highlighted as a line of research of great importance for the nanotechnology, and the magnitude of the first hyperpolarizability (ꞵ) is strongly related to properties of interest for this area. Molecular modeling has shown a useful tool to assist in the design of materials with ONL applications. Thus, we have calculated using computational chemistry methods (DFT - through the functionals B3LYP and CAM-B3LYP - and MP2) electrical properties, such as the first hyperpolarisability (ꞵ), as well as evaluating the inclusion of the solven
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Kabeláč, Martin, Haydee Valdes, Edward C. Sherer, et al. "New MP2 Database of Nucleic Acid Base Trimers: How Well Reproduce DFT Methods Structure and Binding Energies?" In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2835974.

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Nascimento, Letícia A., Érica C. M. Nascimento, and João B. L. Martins. "Análise da estrutura eletrônica da tacrina e do neurotransmissor acetilcolina." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020150.

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Alzheimer's disease (AD) is a more common neurodegenerative process in the elderly population, characterized by a progressive loss of cognitive abilities, such as memory, language skills, disorientation, attention and depression. Cholinergic hypothesis therapy is the most successful approach for the symptomatic treatment of AD. The therapy consists in the use of drugs with inhibitory action against acetylcholinesterase (AChE) to avoid the decrease of acetylcholine concentration in synaptic clefts. Thus, this research aims to carry out the electronic and structural study of tacrina drug compare
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Khasawneh, Mohammad Ali, Mohammad Ahmad Alsheyab, and Haneen Issa Al Akhrass. "Modeling Asphalt Pavement Frictional Properties using Different Machine Learning Algorithms." In The 2nd International Conference on Civil Infrastructure and Construction. Qatar University Press, 2023. http://dx.doi.org/10.29117/cic.2023.0075.

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The objective of this work is to use some machine learning algorithms and test its efficiency in developing models to predict Locked Wheel Skid Trailer (LWST) values from Dynamic Friction Tester (DFT) and Circular Texture Meter (CTM) measurements conducted on asphalt pavement surfaces. For this prediction, three models were developed using DFT measurements at different speeds starting from 20km/h (12.5 mph) up to 64 km/h (40 mph) and then same DFT measurements as combination with Mean Profile Depth (MPD) and the last model used the International Friction Index (IFI) parameters (F60 and SP). Th
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Affinito, Fabio, and Carlo Cavazzoni. "FFT data distribution in plane-waves DFT codes. A case study from Quantum ESPRESSO." In EuroMPI 2016: The 23rd European MPI Users' Group Meeting. ACM, 2016. http://dx.doi.org/10.1145/2966884.2966892.

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Yasmin, Kharisma Asri, Joydi Mirza Zein, Defry Erwinsyah Umra Lubis, Andry Prasthio, and Ariyati Faradilah. "A Case History - The First Successful Managed Pressure Cementing Operation in Over-Pressure and Narrow Drilling Window Environment Using Swamp Barge Drilling Rig, Indonesia." In SPE/IATMI Asia Pacific Oil & Gas Conference and Exhibition. SPE, 2023. http://dx.doi.org/10.2118/215421-ms.

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Abstract The case presented in this paper is an HPHT exploratory well in East Borneo. This well was designed to drill a potential gas reservoir using MPD system to encounter the narrow operational window formation. An unexpected high pore pressure increase was detected while drilling the 8.5-inch hole section, resulting in a tighter window. The pore pressure below 9-5/8-inch casing shoe was measured to be 2.18 SG, up from 2.09 SG preliminary expectation. Because of this condition, it was decided to call in TD earlier and cement the open hole section using managed pressure cementing. Convention
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Kjellberg, S., L. Dorthé, A. Ohlsson, and L. Wogensen. "Forskarnas galleri – forskningskommunikation i det trovärdiga rummet." In Mötesplats Profession Forskning 2018. Linnaeus University Press, 2020. http://dx.doi.org/10.15626/mpf.2018.skldaollw.

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Reports on the topic "DFT. MP2"

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King, E. L., A. Normandeau, T. Carson, et al. Pockmarks, a paleo fluid efflux event, glacial meltwater channels, sponge colonies, and trawling impacts in Emerald Basin, Scotian Shelf: autonomous underwater vehicle surveys, William Kennedy 2022011 cruise report. Natural Resources Canada/CMSS/Information Management, 2022. http://dx.doi.org/10.4095/331174.

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A short but productive cruise aboard RV William Kennedy tested various new field equipment near Halifax (port of departure and return) but also in areas that could also benefit science understanding. The GSC-A Gavia Autonomous Underwater Vehicle equipped with bathymetric, sidescan and sub-bottom profiler was successfully deployed for the first time on Scotian Shelf science targets. It surveyed three small areas: two across known benthic sponge, Vazella (Russian Hat) within a DFO-directed trawling closure area on the SE flank of Sambro Bank, bordering Emerald Basin, and one across known pockmar
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Ranstorp, Magnus, and Emmy Pettersson Daniels. När Koranen brinner: Narrativ, påverkansoperationer och främmande makt. Swedish Defence University, 2025. https://doi.org/10.62061/ukfa4281.

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Denna studie, genomförd på uppdrag av Myndigheten för psykologiskt försvar (MPF), analyserar koranbränningarna i Sverige med särskilt fokus på åren 2020, 2022 och 2023, samt de omfattande säkerhetskonsekvenser som dessa händelser medfört. Syftet är att kartlägga händelseförloppet, analysera de säkerhetsmässiga konsekvenserna och identifiera de internationella narrativ som växt fram kring Sverige. Särskilt fokus ligger på att studera hur statliga aktörer som Ryssland, Kina och Iran har exploaterat koranbränningarna i syfte att underminera Sveriges internationella anseende. Studien kompletterar
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Travis, Amanda, Margaret Harvey, and Michelle Rickard. Adverse Childhood Experiences and Urinary Incontinence in Elementary School Aged Children. University of Tennessee Health Science Center, 2021. http://dx.doi.org/10.21007/con.dnp.2021.0012.

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Purpose/Background: Adverse Childhood Experiences (ACEs) have an impact on health throughout the lifespan (Filletti et al., 1999; Hughes et al., 2017). These experiences range from physical and mental abuse, substance abuse in the home, parental separation or loss, financial instability, acute illness or injury, witnessing violence in the home or community, and incarceration of family members (Hughes et al., 2017). Understanding and screening for ACEs in children with urinary incontinence can help practitioners identify psychological stress as a potentially modifiable risk factor. Methods: A 5
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