Theoretical chemistry articles within Scientific Reports

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• Article
  10 April 2024 | Open Access

  Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

  • Abolfazl Shiroudi
  • , Maciej Śmiechowski
  •  & Mohamed A. Abdel-Rahman

• Article
  09 April 2024 | Open Access

  Designing the structure of cationic star-shaped trimeric surfactants most active in micelle formation using molecular connectivity indices

  • Anna Mozrzymas

• Article
  02 April 2024 | Open Access

  Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

  • Shamaila Yousaf
  • , Zaffar Iqbal
  •  & Abudulai Issa

• Article
  01 April 2024 | Open Access

  Competitive adsorption of CO₂, N₂, and CH₄ in coal-derived asphaltenes, a computational study

  • Farshad Mirzaee Valadi
  • , Mohammad Pasandideh-Nadamani
  •  & Ayoob Torkian

• Article
  18 March 2024 | Open Access

  De novo antioxidant peptide design via machine learning and DFT studies

  • Parsa Hesamzadeh
  • , Abdolvahab Seif
  •  & Hamid Saeidian

• Article
  17 February 2024 | Open Access

  Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization

  • Wijitra Meelua
  • , Tanchanok Wanjai
  •  & Jitrayut Jitonnom

• 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
  05 February 2024 | Open Access

  Shear-activation of mechanochemical reactions through molecular deformation

  • Fakhrul H. Bhuiyan
  • , Yu-Sheng Li
  •  & Ashlie Martini

• Article
  29 January 2024 | Open Access

  Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing

  • Hocheol Lim
  • , Doo Hyung Kang
  •  & Kyoung Tai No

• Article
  27 January 2024 | Open Access

  Electrochemical and theoretical studies of the interaction between anticancer drug ponatinib and dsDNA

  • Sylwia Smarzewska
  • , Anna Ignaczak
  •  & Kamila Koszelska

• Article
  20 January 2024 | Open Access

  Topological analysis of tetracyanobenzene metal–organic framework

  • Ibrahim Al-Dayel
  • , Muhammad Faisal Nadeem
  •  & Meraj Ali Khan

• Article
  10 January 2024 | Open Access

  Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

  • Paolo De Angelis
  • , Roberta Cappabianca
  •  & Eliodoro Chiavazzo

• Article
  08 January 2024 | Open Access

  Verification labels for rovibronic quantum-state energy uncertainties

  • Péter Árendás
  • , Tibor Furtenbacher
  •  & Attila G. Császár

• Article
  02 January 2024 | Open Access

  LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves

  • Hem N. Naik
  • , Dilip Kanjariya
  •  & Smita Jauhari

• 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

  Exploring the role of cyclodextrins as a cholesterol scavenger: a molecular dynamics investigation of conformational changes and thermodynamics

  • Mokhtar Ganjali Koli
  •  & Federico Fogolari

• 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
  07 December 2023 | Open Access

  Electronic properties and optical spectra of donor–acceptor conjugated organic polymers

  • Chandra Shekar Sarap
  • , Yashpal Singh
  •  & Neeraj Rai

• Article
  01 December 2023 | Open Access

  New thermal decomposition pathway for TATB

  • Keith D. Morrison
  • , Ana Racoveanu
  •  & John G. Reynolds

• Article
  18 November 2023 | Open Access

  Computational analysis and experimental verification of donor–acceptor behaviour of berberine, and its co-oligomers and co-polymers with ethylenedıoxythıophene

  • R. M. Gamini Rajapakse
  • , Benjamin R. Horrocks
  •  & Chandana P. Udawatte

• Article
  16 November 2023 | Open Access

  Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses

  • Keita Kobayashi
  • , Masahiko Okumura
  •  & Kentaro Suzuya

• Article
  08 November 2023 | Open Access

  Electrochemical and DFT studies of Terminalia bellerica fruit extract as an eco-friendly inhibitor for the corrosion of steel

  • Ahmed M. Abuelela
  • , Jasdeep Kaur
  •  & Elyor Berdimurodov

• Article
  24 October 2023 | Open Access

  Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation

  • Anna Carolina Silva de Jesus Passaes
  • , Juliana Arantes Dantas
  •  & Julliane Yoneda

• Article
  13 October 2023 | Open Access

  Pyrazinyl and pyridinyl bis-azomethines formation: an experimental and computational study

  • Radek Coufal
  •  & Jiří Vohlídal

• Article
  05 October 2023 | Open Access

  The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells

  • Aleksandra Bartkowiak
  • , Oleksandr Korolevych
  •  & Maciej Zalas

• Article
  04 October 2023 | Open Access

  Free energy along drug-protein binding pathways interactively sampled in virtual reality

  • Helen M. Deeks
  • , Kirill Zinovjev
  •  & David R. Glowacki

• Article
  19 September 2023 | Open Access

  Computational redesign of Beta-27 Fab with substantially better predicted binding affinity to the SARS-CoV-2 Omicron variant than human ACE2 receptor

  • Wantanee Treewattanawong
  • , Thassanai Sitthiyotha
  •  & Surasak Chunsrivirot

• Article
  14 September 2023 | Open Access

  Theoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds

  • Forough Rezaie
  •  & Siamak Noorizadeh

• 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
  02 September 2023 | Open Access

  Exploring the capture and desorption of CO₂ on graphene oxide foams supported by computational calculations

  • Bryan E. Arango Hoyos
  • , H. Franco Osorio
  •  & J. J. Prías Barragán

• Article
  29 August 2023 | Open Access

  Insights into the estimation of surface tensions of mixtures based on designable green materials using an ensemble learning scheme

  • Reza Soleimani
  •  & Amir Hossein Saeedi Dehaghani

• Article
  23 August 2023 | Open Access

  Chemical features and machine learning assisted predictions of protein-ligand short hydrogen bonds

  • Shengmin Zhou
  • , Yuanhao Liu
  •  & Lu Wang

• Article
  17 August 2023 | Open Access

  Structure-based modeling of critical micelle concentration (CMC) of anionic surfactants in brine using intelligent methods

  • Danial Abooali
  •  & Reza Soleimani

• Article
  17 August 2023 | Open Access

  Ni²⁺ and Cu²⁺ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential substrates

  • Segun D. Oladipo
  • , Sizwe J. Zamisa
  •  & Monsurat M. Lawal

• Article
  10 August 2023 | Open Access

  The influence of a single water molecule on the reaction of BrO + HO₂

  • Peng Zhang
  • , Lu Ma
  •  & Yunju Zhang

• Article
  31 July 2023 | Open Access

  Understanding H-aggregates crystallization induced emissive behavior: insights from theory

  • Huixue Li
  • , Lingling Lv
  •  & Zhifeng Li

• Article
  11 July 2023 | Open Access

  Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes

  • Asad Ullah
  • , Shahid Zaman
  •  & Melaku Berhe Belay

• Article
  06 July 2023 | Open Access

  Multimodal investigation of electronic transport in PTMA and its impact on organic radical battery performance

  • Davis Thomas Daniel
  • , Steffen Oevermann
  •  & Josef Granwehr

• Article
  24 June 2023 | Open Access

  Ab initio calculations on structure and stability of BN/CC isosterism in azulene

  • Mohamed A. Abdel-Rahman
  • , Kamal A. Soliman
  •  & Asmaa B. El-Meligy

• Article
  18 June 2023 | Open Access

  Insights from molecular dynamics and DFT calculations into the interaction of 1,4-benzodiazepines with 2-hydroxypropyl-βCD in a theoretical study

  • Mokhtar Ganjali Koli
  • , Rahime Eshaghi Malekshah
  •  & Hossein Hajiabadi

• Article
  12 June 2023 | Open Access

  A theoretical probe into the separation of CO₂/CH₄/N₂ mixtures with polysulfone/polydimethylsiloxane–nano zinc oxide MMM

  • Reza Soleimani
  •  & Amir Hossein Saeedi Dehaghani

• Article
  07 June 2023 | Open Access

  Stochastic optimization of a uranium oxide reaction mechanism using plasma flow reactor measurements

  • Mikhail Finko
  • , Batikan Koroglu
  •  & Kim B. Knight

• Article
  02 June 2023 | Open Access

  Corrosion inhibition properties of schiff base derivative against mild steel in HCl environment complemented with DFT investigations

  • Nadia Betti
  • , Ahmed A. Al-Amiery
  •  & Wan Nor Roslam Wan Isahak

• Article
  01 June 2023 | Open Access

  First-principles density functional theoretical study on the structures, reactivity and spectroscopic properties of (NH) and (OH) Tautomer's of 4-(methylsulfanyl)-3[(1Z)-1-(2-phenylhydrazinylidene) ethyl] quinoline-2(1H)-one

  • Shimaa Abdel Halim
  •  & Mohamed A. Abdel-Rahman

• Article
  17 May 2023 | Open Access

  CuONPs/MWCNTs/carbon paste modified electrode for determination of tramadol: theoretical and experimental investigation

  • Razieh Razavi
  • , Mahnaz Amiri
  •  & Alireza Foroumadi

• Article
  15 May 2023 | Open Access

  Synthesis, spectroscopic characterization and dyeing performance of novel bis azo dyes derived from benzidine

  • Alaa Z. Omar
  • , Mohamed A. El-Rahman
  •  & Mohamed A. El-atawy

• Article
  05 May 2023 | Open Access

  Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2

  • Heba I. Ghamry
  • , Amany Belal
  •  & Doaa Abdelrahman

• Article
  28 April 2023 | Open Access

  CBD hydroxyquinone photo-isomerises to a highly reactive intermediate

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

• Article
  17 April 2023 | Open Access

  Pyrolytic elimination of ethylene from ethoxyquinolines and ethoxyisoquinolines: a computational study

  • Mohamed A. Abdel-Rahman
  • , Mohamed F. Shibl
  •  & Mohamed A. M. Mahmoud