Density functional theory articles within Scientific Reports

Featured

• Article
  16 May 2024 | Open Access

  Formation of hydrogen bonding network of methane sulfonic acid at low degree of hydration (MSA)_m·(H₂O)_n (m = 1–2 and n = 1–5)

  • Ahmad Telfah
  • , Z. Charifi
  •  & R. F. Sabirianov

• Article
  07 May 2024 | Open Access

  An ab initio molecular dynamics investigation of the behaviour of amorphous substances in anodic aluminium oxide under electric field

  • Zeyu An
  • , Shiyang Sun
  •  & Binghai Dong

• Article
  12 February 2024 | Open Access

  Phosphorus-doped T-graphene nanocapsule toward O₃ and SO₂ gas sensing: a DFT and QTAIM analysis

  • Mohammad Tanvir Ahmed
  • , Abdullah Al Roman
  •  & Farid Ahmed

• Article
  28 December 2023 | Open Access

  Facile band gap tuning in graphene–brucite heterojunctions

  • Gianfranco Ulian
  •  & Giovanni Valdrè

• Article
  11 December 2023 | Open Access

  Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles

  • Sheyda Ataei
  • , Ebrahim Nemati-Kande
  •  & Aidin Bahrami

• Article
  08 December 2023 | Open Access

  Effect of alkali metals on physical and spectroscopic properties of cellulose

  • Ahmed Refaat
  • , Hanan Elhaes
  •  & Medhat A. Ibrahim

• Article
  12 September 2023 | Open Access

  Evaluating the appropriateness of γ-graphyne derivatives as electrode materials for supercapacitors

  • Mahsa Abbasi Kenarsari
  • , Mohsen Vafaee
  •  & Seyyed Morteza Mousavi Khoshdel

• Article
  28 April 2023 | Open Access

  CBD hydroxyquinone photo-isomerises to a highly reactive intermediate

  • Brodie. J. Thomson
  • , Summer Hanna
  •  & Glenn M. Sammis

• Article
  22 March 2023 | Open Access

  Quasi-band structure of quantum-confined nanocrystals

  • Marius Buerkle
  • , Mickaël Lozac’h
  •  & Vladimir Švrček

• Article
  15 February 2023 | Open Access

  The effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO₃, Pmcn) up to 25 GPa

  • Gianfranco Ulian
  •  & Giovanni Valdrè

• Article
  02 February 2023 | Open Access

  Atomistic-geometric simulations to investigate the mechanical stability of monocrystalline sI methane hydrates under pressure

  • Xiaodan Zhu
  • , André Guerra
  •  & Alejandro D. Rey

• Article
  23 December 2022 | Open Access

  Inducing high exo selectivity in Diels–Alder reaction by dimethylborane substituent: a DFT study

  • Davood Taherinia
  •  & Alireza Fattahi

• Article
  12 December 2022 | Open Access

  The dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene

  • Anjay Manian
  •  & Salvy P. Russo

• Article
  11 November 2022 | Open Access

  The effect of negative pressures on the superconductivity of amorphous and crystalline bismuth

  • Flor B. Quiroga
  • , David Hinojosa-Romero
  •  & Ariel A. Valladares

• Article
  05 October 2022 | Open Access

  High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys

  • Meena Rittiruam
  • , Jakapob Noppakhun
  •  & Piyasan Praserthdam

• Article
  21 September 2022 | Open Access

  MISPR: an open-source package for high-throughput multiscale molecular simulations

  • Rasha Atwi
  • , Matthew Bliss
  •  & Nav Nidhi Rajput

• Article
  06 September 2022 | Open Access

  Dielectric screening versus geometry deformation in two-dimensional allotropes of silicon and germanium

  • Antonello Sindona
  • , Cristian Vacacela Gomez
  •  & Michele Pisarra

• Article
  03 September 2022 | Open Access

  Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications

  • Sheik Haseena
  •  & Mahesh Kumar Ravva

• Article
  19 August 2022 | Open Access

  Application of two-component neural network for exchange-correlation functional interpolation

  • Alexander Ryabov
  • , Iskander Akhatov
  •  & Petr Zhilyaev

• Article
  01 August 2022 | Open Access

  Prediction of phonon-mediated superconductivity in new Ti-based M\(_2\)AX phases

  • E. Karaca
  • , P. J. P. Byrne
  •  & M. I. J. Probert

• Article
  11 May 2022 | Open Access

  Atomic-scale interactions between quorum sensing autoinducer molecules and the mucoid P. aeruginosa exopolysaccharide matrix

  • Oliver J. Hills
  • , Chin W. Yong
  •  & Helen F. Chappell

• Article
  17 March 2022 | Open Access

  Ab initio studies of magnetism and topology in solid Pd-rich \({\varvec{a}}\)-PdSi alloys

  • Isaías Rodríguez
  • , Renela M. Valladares
  •  & Ariel A. Valladares

• Article
  16 February 2022 | Open Access

  On a high photocatalytic activity of high-noble alloys Au–Ag/TiO₂ catalysts during oxygen evolution reaction of water oxidation

  • Anum Shahid Malik
  • , Taifeng Liu
  •  & Piyasan Praserthdam

• Article
  11 February 2022 | Open Access

  Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks

  • Teerachote Pakornchote
  • , Annop Ektarawong
  •  & Thiti Bovornratanaraks

• Article
  21 January 2022 | Open Access

  Stability of hypothetical Ag^IICl₂ polymorphs under high pressure, revisited: a computational study

  • Adam Grzelak
  •  & Wojciech Grochala

• Article
  11 January 2022 | Open Access

  Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin

  • Norma Flores-Holguín
  • , Juan Frau
  •  & Daniel Glossman-Mitnik

• Article
  06 December 2021 | Open Access

  A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd²⁺

  • Mohammad Khavani
  • , Aliyeh Mehranfar
  •  & Mohammad Izadyar

• Article
  02 November 2021 | Open Access

  Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

  • Muhammad Khalid
  • , Muhammad Usman Khan
  •  & Muhammad Safwan Akram

• Article
  07 October 2021 | Open Access

  Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

  • Muhammad Khalid
  • , Muhammad Usman Khan
  •  & Muhammad Safwan Akram

• Article
  09 September 2021 | Open Access

  Novel niobium-doped titanium oxide towards electrochemical destruction of forever chemicals

  • Jesse S. Ko
  • , Nam Q. Le
  •  & Zhiyong Xia

• Article
  29 July 2021 | Open Access

  A framework for quantifying uncertainty in DFT energy corrections

  • Amanda Wang
  • , Ryan Kingsbury
  •  & Kristin A. Persson

• Article
  08 June 2021 | Open Access

  Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys

  • Anupam Bhattacharya
  • , Vishal Bhardwaj
  •  & Ratnamala Chatterjee

• Article
  29 March 2021 | Open Access

  Ab initio determination of crystal stability of di-p-tolyl disulfide

  • Xuan Hao
  • , Jinfeng Liu
  •  & Jinjin Li

• Article
  25 February 2021 | Open Access

  Computer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands

  • Sibo Lin
  • , Jenna C. Fromer
  •  & Wei Xu

• Article
  18 February 2021 | Open Access

  A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

  • Qi Zhang
  • , Abhishek Khetan
  •  & Süleyman Er

• Article
  14 January 2021 | Open Access

  Competition between cyclization and unusual Norrish type I and type II nitro-acyl migration pathways in the photouncaging of 1-acyl-7-nitroindoline revealed by computations

  • Pierpaolo Morgante
  • , Charitha Guruge
  •  & Roberto Peverati

• Article
  11 January 2021 | Open Access

  Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation

  • Ghazaleh Hashemkhani Shahnazari
  •  & Masoud Darvish Ganji

• Article
  17 December 2020 | Open Access

  Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

  • Qi Zhang
  • , Abhishek Khetan
  •  & Süleyman Er

• Article
  03 December 2020 | Open Access

  Excited state dynamics and exciton diffusion in triphenylamine/dicyanovinyl push–pull small molecule for organic optoelectronics

  • Benedito A. L. Raul
  • , Yuriy N. Luponosov
  •  & Maxim S. Pshenichnikov

• Article
  03 December 2020 | Open Access

  Insights into the chemistry of the amphibactin–metal (M³⁺) interaction and its role in antibiotic resistance

  • Vidya Kaipanchery
  • , Anamika Sharma
  •  & Beatriz G. de la Torre

• Article
  15 October 2020 | Open Access

  Experimental and theoretical evidence of dihydrogen bonds in lithium amidoborane

  • Ewelina Magos-Palasyuk
  • , Aleksander Litwiniuk
  •  & Taras Palasyuk

• Article
  14 September 2020 | Open Access

  A first-principles analysis of the charge transfer in magnesium corrosion

  • Tim Würger
  • , Christian Feiler
  •  & Robert H. Meißner

• Article
  14 August 2020 | Open Access

  Influence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor

  • Taewoo Kim
  • , Juyuan Zhen
  •  & Jong Seong Khim

• Article
  04 August 2020 | Open Access

  TAO-DFT investigation of electronic properties of linear and cyclic carbon chains

  • Sonai Seenithurai
  •  & Jeng-Da Chai

• Article
  15 June 2020 | Open Access

  Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine

  • Jinjie Xue
  • , Xingping Guo
  •  & Yafeng Xiao

• Article
  02 June 2020 | Open Access

  Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

  • Subhayan Roychoudhury
  • , Stefano Sanvito
  •  & David D. O’Regan

• Article
  14 May 2020 | Open Access

  Neural network interpolation of exchange-correlation functional

  • Alexander Ryabov
  • , Iskander Akhatov
  •  & Petr Zhilyaev

• Article
  04 May 2020 | Open Access

  Electronegativity and doping in Si_1-xGe_x alloys

  • Stavros-Richard G. Christopoulos
  • , Navaratnarajah Kuganathan
  •  & Alexander Chroneos

• Article
  23 April 2020 | Open Access

  A density functional theory study of high-performance pre-lithiated MS₂ (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries

  • Tingfeng Liu
  • , Zhong Jin
  •  & Youyong Li

• Article
  27 February 2020 | Open Access

  Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study

  • Qing Wang
  • , Hao Song
  •  & Shipeng Sun