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ebooks
House of Commons Transport Committee DTLR annual report and the new estimate for DFT minutes of evidence [electronic resource].
Author / Creator:Great Britain. Parliament. House of Commons.
Publisher:[London] : House of Commons, 2003.
Date:2003.
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Books
Digital circuit testing : a guide to DFT and other techniques / Francis C. Wang.
Author / Creator:Wang, Francis C.
Publisher:San Diego : Academic Press, c1991.
Call Numbers:N621.3815/109
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Journals
Desert Feet Tour : educational music workshops and concerts.
Publisher:[Perth, W.A.?] Desert Feet Tour, [2008]-
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Freely accesible: Publisher site.
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Books
Toxic airlines / Tristan Loraine ; edited by Katherine Gregor.
Author / Creator:Loraine, Tristan.
Publisher:[Horsham] : DFT Enterprises Limited, 2007.
Date:2007.
Call Numbers:N823.92/220
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Books
Balloon payments : a guide for businesses / Department of Fair Trading.
Publisher:Parramatta, N.S.W. : Dept. of Fair Trading, 2000.
Date:2000.
Call Numbers:381.34/6
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ArticlesPeer ReviewedFull Text
From DFT to machine learning: recent approaches to materials science-a review
Author / Creator:Schleder, Gabriel R ; Padilha, Antonio C M ; Acosta, Carlos Mera ; Costa, Marcio ; Fazzio, Adalberto
Publisher:Bristol: IOP Publishing
Journal title:JPhys materials, 2019-07, Vol.2 (3), p.32001
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ArticlesPeer ReviewedFull Text
Generalized gravity from modified DFT
Author / Creator:Sakatani, Yuho ; Uehara, Shozo ; Yoshida, Kentaroh
Publisher:Berlin/Heidelberg: Springer Berlin Heidelberg
Journal title:The journal of high energy physics, 2017-04, Vol.2017 (4), p.1-34, Article 123
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ArticlesPeer ReviewedFull Text
Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations
Author / Creator:Lgaz, Hassane ; Lee, Han-seung ; Kaya, Savaş ; Salghi, Rachid ; Ibrahim, Sobhy M. ; Chafiq, Maryam ; Bazzi, Lahcen ; Ko, Young Gun
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2023-04, Vol.28 (8), p.3545
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ArticlesPeer ReviewedFull Text
Review on DFT calculation of s‐triazine‐based carbon nitride
Author / Creator:Zhu, Bicheng ; Cheng, Bei ; Zhang, Liuyang ; Yu, Jiaguo
Publisher:Beijing: John Wiley & Sons, Inc
Journal title:Carbon energy, 2019-09, Vol.1 (1), p.32-56
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ArticlesPeer ReviewedFull Text
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency
Author / Creator:AL-Temimei, Faeq A. ; Mraity, Hussien Abid Ali
Publisher:New York: Springer US
Journal title:Structural chemistry, 2022-06, Vol.33 (3), p.859-869
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ArticlesPeer ReviewedFull Text
Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT
Author / Creator:Zhu, Ben-Chao ; Kang, Wen-Bin ; Liao, Yan-Hua ; Zeng, Lu ; Bao, Lei ; Bao, Juan
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2024-08, Vol.14 (1), p.19274-14, Article 19274
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ArticlesPeer ReviewedFull Text
DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]
Author / Creator:El-Shamy, Nesreen T. ; Alkaoud, Ahmed M. ; Hussein, Rageh K. ; Ibrahim, Moez A. ; Alhamzani, Abdulrahman G. ; Abou-Krisha, Mortaga M.
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.620
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ArticlesPeer ReviewedFull Text
Type II DFT solutions from Poisson–Lie $T$-duality/plurality
Author / Creator:Sakatani, Yuho
Publisher:Oxford: Oxford University Press
Journal title:Progress of theoretical and experimental physics, 2019-07, Vol.2019 (7)
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ArticlesPeer ReviewedFull Text
A framework for quantifying uncertainty in DFT energy corrections
Author / Creator:Wang, Amanda ; Kingsbury, Ryan ; McDermott, Matthew ; Horton, Matthew ; Jain, Anubhav ; Ong, Shyue Ping ; Dwaraknath, Shyam ; Persson, Kristin A.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2021-07, Vol.11 (1), p.15496-10, Article 15496
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ArticlesPeer ReviewedFull Text
Excited-State Dynamics Leading Either to Triplet Formation or Coordinative Expansion following Photolysis of Cu(II)-Porphyrins: A DFT, TD-DFT, Luminescence and Femtosecond Time-Resolved Absorbance Stu...
Author / Creator:McGarry, Ross J. ; Varvarezos, Lazaros ; Pryce, Mary T. ; Long, Conor
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6310
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ArticlesPeer ReviewedFull Text
DFT and TD-DFT study of Optical and Electronic Properties of new donor–acceptor–donor (D–A–D′) monomers for polymer solar cells
Author / Creator:Lyakurwa, Melchizedek ; Surendra Babu Numbury
Publisher:Oxford: Oxford University Press
Journal title:Oxford open materials science, 2023-01, Vol.3 (1)
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ArticlesPeer ReviewedFull Text
Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT
Author / Creator:Flores-Holguín, Norma ; Salas-Leiva, Joan S. ; Glossman-Mitnik, Daniel
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2023-09, Vol.28 (18), p.6708
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ArticlesPeer ReviewedFull Text
Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors
Author / Creator:Khan, Shoaib ; Ullah, Hayat ; Taha, Muhammad ; Rahim, Fazal ; Sarfraz, Maliha ; Iqbal, Rashid ; Iqbal, Naveed ; Hussain, Rafaqat ; Ali Shah, Syed Adnan ; Ayub, Khurshid ; Albalawi, Marzough Aziz ; Abdelaziz, Mahmoud A. ; Alatawi, Fatema Suliman ; Khan, Khalid Mohammed
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.559
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ArticlesPeer ReviewedFull Text
Tailoring the mechanical properties of Al4Ca intermetallic by doping M (M = Cu, Zn, Mg, Fe and Mn) from DFT calculations
Author / Creator:Wang, Dongtao ; Nagaumi, Hiromi ; Wu, Zibin ; Zhang, Xiaozu ; Wang, Rui ; Lin, Yang ; Chong, Xiaoyu ; Li, Xinzhong ; Zhang, Bo
Publisher:New York: Springer US
Journal title:Journal of materials science, 2023-05, Vol.58 (17), p.7347-7361
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Reference EntriesFull Text
DFT
Publisher:Oxford University Press
Journal title:Concise Medical Dictionary, 2020
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House of Commons Transport Committee DTLR annual report and the new estimate for DFT minutes of evidence [electronic resource].

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Digital circuit testing : a guide to DFT and other techniques / Francis C. Wang.

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Desert Feet Tour : educational music workshops and concerts.

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Toxic airlines / Tristan Loraine ; edited by Katherine Gregor.

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Balloon payments : a guide for businesses / Department of Fair Trading.

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From DFT to machine learning: recent approaches to materials science-a review

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Generalized gravity from modified DFT

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Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations

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Review on DFT calculation of s‐triazine‐based carbon nitride

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DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency

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Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

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DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]

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Type II DFT solutions from Poisson–Lie $T$-duality/plurality

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A framework for quantifying uncertainty in DFT energy corrections

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Excited-State Dynamics Leading Either to Triplet Formation or Coordinative Expansion following Photolysis of Cu(II)-Porphyrins: A DFT, TD-DFT, Luminescence and Femtosecond Time-Resolved Absorbance Stu...

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DFT and TD-DFT study of Optical and Electronic Properties of new donor–acceptor–donor (D–A–D′) monomers for polymer solar cells

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Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT

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Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors

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Tailoring the mechanical properties of Al4Ca intermetallic by doping M (M = Cu, Zn, Mg, Fe and Mn) from DFT calculations

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DFT

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