Literature DB >> 24516181

Density functional theory across chemistry, physics and biology.

Tanja van Mourik1, Michael Bühl, Marie-Pierre Gaigeot.   

Abstract

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.

Keywords:  EPR; NMR; density functional theory; excited states; liquid state; solid state

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Year:  2014        PMID: 24516181      PMCID: PMC3928866          DOI: 10.1098/rsta.2012.0488

Source DB:  PubMed          Journal:  Philos Trans A Math Phys Eng Sci        ISSN: 1364-503X            Impact factor:   4.226


  1 in total

1.  Unified approach for molecular dynamics and density-functional theory.

Authors: 
Journal:  Phys Rev Lett       Date:  1985-11-25       Impact factor: 9.161

  1 in total
  12 in total

1.  Mono-Alkylated Ligands Based on Pyrazole and Triazole Derivatives Tested Against Fusarium oxysporum f. sp. albedinis: Synthesis, Characterization, DFT, and Phytase Binding Site Identification Using Blind Docking/Virtual Screening for Potent Fophy Inhibitors.

Authors:  Yassine Kaddouri; Farid Abrigach; Sabir Ouahhoud; Redouane Benabbes; Mohamed El Kodadi; Ali Alsalme; Nabil Al-Zaqri; Ismail Warad; Rachid Touzani
Journal:  Front Chem       Date:  2020-12-11       Impact factor: 5.221

2.  Development of antidiabetic drugs from benzamide derivatives as glucokinase activator: A computational approach.

Authors:  Amena Ali
Journal:  Saudi J Biol Sci       Date:  2022-02-04       Impact factor: 4.052

3.  Binding and Degradation Reaction of Hydroxide Ions with Several Quaternary Ammonium Head Groups of Anion Exchange Membranes Investigated by the DFT Method.

Authors:  Mirat Karibayev; Bauyrzhan Myrzakhmetov; Sandugash Kalybekkyzy; Yanwei Wang; Almagul Mentbayeva
Journal:  Molecules       Date:  2022-04-21       Impact factor: 4.927

Review 4.  Sulfonamide drugs: structure, antibacterial property, toxicity, and biophysical interactions.

Authors:  Aben Ovung; Jhimli Bhattacharyya
Journal:  Biophys Rev       Date:  2021-03-29

Review 5.  Periodic DFT Calculations-Review of Applications in the Pharmaceutical Sciences.

Authors:  Anna Helena Mazurek; Łukasz Szeleszczuk; Dariusz Maciej Pisklak
Journal:  Pharmaceutics       Date:  2020-05-01       Impact factor: 6.321

6.  Structural dynamic studies on identification of EGCG analogues for the inhibition of Human Papillomavirus E7.

Authors:  Murali Aarthy; Umesh Panwar; Sanjeev Kumar Singh
Journal:  Sci Rep       Date:  2020-05-26       Impact factor: 4.379

7.  Molecular dynamics simulation of the nanosecond pulsed electric field effect on kinesin nanomotor.

Authors:  Jiří Průša; Michal Cifra
Journal:  Sci Rep       Date:  2019-12-23       Impact factor: 4.379

8.  A comparison between observed and DFT calculations on structure of 5-(4-chlorophenyl)-2-amino-1,3,4-thiadiazole.

Authors:  Nagaraju Kerru; Lalitha Gummidi; Sandeep V H S Bhaskaruni; Surya Narayana Maddila; Parvesh Singh; Sreekantha B Jonnalagadda
Journal:  Sci Rep       Date:  2019-12-17       Impact factor: 4.379

9.  Mechanism Across Scales: A Holistic Modeling Framework Integrating Laboratory and Field Studies for Microbial Ecology.

Authors:  Lauren M Lui; Erica L-W Majumder; Heidi J Smith; Hans K Carlson; Frederick von Netzer; Matthew W Fields; David A Stahl; Jizhong Zhou; Terry C Hazen; Nitin S Baliga; Paul D Adams; Adam P Arkin
Journal:  Front Microbiol       Date:  2021-03-24       Impact factor: 5.640

Review 10.  A perspective on bridging scales and design of models using low-dimensional manifolds and data-driven model inference.

Authors:  Jesper Tegnér; Hector Zenil; Narsis A Kiani; Gordon Ball; David Gomez-Cabrero
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2016-11-13       Impact factor: 4.226

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