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| Open AccessDielectric screening versus geometry deformation in two-dimensional allotropes of silicon and germanium
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| Open AccessApplication of two-component neural network for exchange-correlation functional interpolation
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| Open AccessNucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study
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| Open AccessLiquid–liquid equilibrium measurements and computational study of salt–polymer aqueous two phase system for extraction of analgesic drugs
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| Open AccessAbsolute binding free energy calculations improve enrichment of actives in virtual compound screening
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| Open AccessCorrosion inhibition of a novel antihistamine-based compound for mild steel in hydrochloric acid solution: experimental and computational studies
- Mohammad Ghaderi
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| Open AccessElectrochemical and computational estimations of cephalosporin drugs as eco-friendly and efficient corrosion inhibitors for aluminum in alkaline solution
- Hanaa A. Mohamedien
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| Open AccessPrediction of phonon-mediated superconductivity in new Ti-based M\(_2\)AX phases
- E. Karaca
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| Open AccessLarge-scale application of free energy perturbation calculations for antibody design
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| Open AccessHeterogeneous catalyst design by generative adversarial network and first-principles based microkinetics
- Atsushi Ishikawa
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| Open AccessQuercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase
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| Open AccessAssessment of mutations on RBD in the Spike protein of SARS-CoV-2 Alpha, Delta and Omicron variants
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| Open AccessWater clusters and density fluctuations in liquid water based on extended hierarchical clustering methods
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| Open AccessAtomic-scale interactions between quorum sensing autoinducer molecules and the mucoid P. aeruginosa exopolysaccharide matrix
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| Open AccessQuantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
- Hocheol Lim
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| Open AccessFast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions
- Takeshi Baba
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- & Nobuko Ohba
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| Open AccessInsights into the structure and function of the human organic anion transporter 1 in lipid bilayer membranes
- Angelika Janaszkiewicz
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| Open AccessOn the pseudo-hyperbolic behavior of charge transfer resistance–temperature dependence in corrosion behavior of Nickel based glass alloy
- Khadijah M. Emran
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| Open AccessIon transport and limited currents in supporting electrolytes and ionic liquids
- Maximilian Schalenbach
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| Open AccessAccurate evaluation of combustion enthalpy by ab-initio computations
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| Open AccessQuinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies
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| Open AccessAb initio studies of magnetism and topology in solid Pd-rich \({\varvec{a}}\)-PdSi alloys
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| Open AccessDiffusive model to assess the release of chemicals from a material under intermittent release conditions
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| Open AccessOn a high photocatalytic activity of high-noble alloys Au–Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation
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| Open AccessPresence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
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| Open AccessPE and PET oligomers’ interplay with membrane bilayers
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| Open AccessAn experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode
- Pattan-Siddappa Ganesh
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| Open AccessThe superior photocatalytic performance and DFT insights of S-scheme CuO@TiO2 heterojunction composites for simultaneous degradation of organics
- Hesham Hamad
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| Open AccessHighly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula
- Abdulmohsen Alsaui
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| Open AccessStability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study
- Adam Grzelak
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| Open AccessComputational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
- Norma Flores-Holguín
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| Open AccessEffective prediction of short hydrogen bonds in proteins via machine learning method
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| Open AccessA theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+
- Mohammad Khavani
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| Open AccessComparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues
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| Open AccessStructural, energetic and lipophilic analysis of SARS-CoV-2 non-structural protein 9 (NSP9)
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| Open AccessA computer-aided method for controlling chemical resistance of drugs using RRKM theory in the liquid phase
- Hamed Douroudgari
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| Open AccessPrinciples governing control of aggregation and dispersion of aqueous graphene oxide
- James L. Suter
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| Open AccessTheoretical study of cellulose II nanocrystals with different exposed facets
- Can Leng
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| Open AccessExploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
- Muhammad Khalid
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| Open AccessThe complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
- Gabriel H. L. Munguba
- , Gabriel A. Urquiza-Carvalho
- & Alfredo M. Simas
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| Open AccessMolecular rationale for SARS-CoV-2 spike circulating mutations able to escape bamlanivimab and etesevimab monoclonal antibodies
- Erik Laurini
- , Domenico Marson
- & Sabrina Pricl
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| Open AccessExploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
- Muhammad Khalid
- , Muhammad Usman Khan
- & Muhammad Safwan Akram
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| Open AccessDeciphering the molecular mechanism of water boiling at heterogeneous interfaces
- Konstantinos Karalis
- , Dirk Zahn
- & Sergey V. Churakov
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| Open AccessComputing molecular excited states on a D-Wave quantum annealer
- Alexander Teplukhin
- , Brian K. Kendrick
- & Pavel A. Dub