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Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte
Hydrogels are regarded as polymers with three-dimensional (3D) networks produced as a result of chemical or physical cross...
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study
Over the years, the global energy demand has increased due to the increased human population and activities to sustain the...
Effect of electronegative atoms on π – π stacking and hydrogen bonding behavior in simple aromatic molecules — An Ab initio MD study
Effect of electronegative atoms on π – π stacking and hydrogen bonding behavior in simple aromatic molecules — An Ab initio MD study
Aromatic compounds have fascinated scientists and have been studied for decades due to their unique properties of extended...
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study
The proliferation of technology on a global scale has led to a surge in the utilization of electronic devices, consequentl...
Quantifying plasmonic characteristics of pure and alkali doped aluminium clusters
Quantifying plasmonic characteristics of pure and alkali doped aluminium clusters
Utilization of plasmonic emission of metal nanoclusters is currently revolutionizing diverse areas of nanotechnology, such...
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells
Due to the growing global population and rapid depletion of fossil fuels, people have started to focus on renewable energy...
A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities
A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities
The current discovery and derivatization of borane family members suggest that boron chemistry is about to begin a growth ...
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets
Protein tyrosine phosphatases are named based on their amino acid substrate that is believed to be involved in the catalyt...
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation
Two-dimensional (2D) materials have interesting unique properties, and due to their applications in various fields, they a...
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]
Volume 126, January 2024, 108652Author links open overlay panelYu Fang a, Dong Dong Yang a, Cai Yun Xiang a, Min Shi a, Hu...
Corrigendum to “Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation” [J. Mol. Graph. Model. 110 (2022) 108059]
Corrigendum to “Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation” [J. Mol. Graph. Model. 110 (2022) 108059]
Volume 126, January 2024, 108616Author links open overlay panelNegin Karimzadeh a, Jafar Azamat b, Hamid Erfan-Niya aShow ...
Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluation
Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluation
The emergence of Coronavirus disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2...
Understanding the performance of RHO type zeolite membrane for CH4/N2 separation based on molecular dynamics and deep neural network methods
Understanding the performance of RHO type zeolite membrane for CH4/N2 separation based on molecular dynamics and deep neural network methods
Heat-dependent processes, such as distillation and absorption, account for more than 10 % of the world's energy consumptio...
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method
Atomistic simulations have been widely used to explore the material properties at the nanoscale. Molecular dynamics (MD) s...
GPR101: Modeling a constitutively active receptor linked to X-linked acrogigantism
GPR101: Modeling a constitutively active receptor linked to X-linked acrogigantism
GPR101 is a member of a large family of proteins found on the plasma membrane of cells known as G protein-coupled receptor...
Fragment databases from screened ligands for drug discovery (FDSL-DD)
Fragment databases from screened ligands for drug discovery (FDSL-DD)
Computer-aided methods have been widely used in drug discovery processes [[1], [2], [3], [4], [5], [6]]. Fragment-based dr...
Understanding the contagiousness of Covid-19 strains: A geometric approach
Understanding the contagiousness of Covid-19 strains: A geometric approach
Proteins, biological macromolecules composed of amino acid units, have a complex structure that can be categorized at four...
Optimizing biodegradable plastics: Molecular dynamics insights into starch plasticization with glycerol and oleic acid
Optimizing biodegradable plastics: Molecular dynamics insights into starch plasticization with glycerol and oleic acid
In recent decades, synthetic organic polymers, commonly known as plastics, have become ubiquitous in everyday life. Their ...
A repository of COVID-19 related molecular dynamics simulations and utilisation in the context of nsp10-nsp16 antivirals
A repository of COVID-19 related molecular dynamics simulations and utilisation in the context of nsp10-nsp16 antivirals
Coronaviruses are enveloped viruses that contain a non-segmented, positive-sense, single-stranded RNA genome ranging from ...
A fragment-based exploration of diverse MMP-9 inhibitors through classification-dependent structural assessment
A fragment-based exploration of diverse MMP-9 inhibitors through classification-dependent structural assessment
Zinc-dependent peptides are found to be encoded by 10 % of the genes in the human genome. Among all the metalloproteins, z...
Ibuprofen adsorption and detection of pristine, Fe–, Ni–, and Pt–doped boron nitride nanotubes: A DFT investigation
Ibuprofen adsorption and detection of pristine, Fe–, Ni–, and Pt–doped boron nitride nanotubes: A DFT investigation
Today, the quality of human health has increased alongside with the development of biomedical nanoscience and the improvem...
Novel conjugated microporous polymers for efficient tetracycline adsorption: insights from theoretical investigations
Novel conjugated microporous polymers for efficient tetracycline adsorption: insights from theoretical investigations
Water pollution by organic pollutants is becoming increasingly serious, which has caused severe environmental pollution an...
Structures of DMSO clusters and quantum cluster equilibrium (QCE)
Structures of DMSO clusters and quantum cluster equilibrium (QCE)
Dimethylsulfoxide (DMSO) clusters are crucial for understanding chemical processes in DMSO liquid. For example, DMSO clust...
Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation
Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation
The increasing energy demand is closely intertwined with the escalating levels of CO2 in the atmosphere [1]. One of the po...
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution
Indolocarbazoles (ICZs) are natural products isolated for the first time from actinomycetes, being also found in cyanobact...
Effect of the bare and functionalized single-wall carbon nanotubes on inhibition of asphaltene molecules aggregation: A molecular dynamic simulation
Effect of the bare and functionalized single-wall carbon nanotubes on inhibition of asphaltene molecules aggregation: A molecular dynamic simulation
Asphaltenes have reputation for being the heaviest and most problematic fraction of crude oil, which can be appreciably ex...
Theoretical investigation of asphaltene molecules in crude oil viscoelasticity enhancement
Theoretical investigation of asphaltene molecules in crude oil viscoelasticity enhancement
Crude oil, a complex mixture of hydrocarbons and diverse organic compounds, is a crucial global resource that fuels indust...
Topological structures of DNA octahedrons determined by the number of ssDNA strands
Topological structures of DNA octahedrons determined by the number of ssDNA strands
In knot theory, a knot is a closed simple curve embedded in the 3D space and a link is a finite disjoint collection of kno...
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule
Fullerene-based derivatives have dominated the field of organic solar cells (OSCs) for over 20 years [1,2]. They have many...
In silico investigation of Komaroviquinone as a potential inhibitor of SARS-CoV-2 main protease (Mpro): Molecular docking, molecular dynamics, and QM/MM approaches
In silico investigation of Komaroviquinone as a potential inhibitor of SARS-CoV-2 main protease (Mpro): Molecular docking, molecular dynamics, and QM/MM approaches
Since the outbreak of pneumonia caused by SARS-CoV in 2002 (SARS-CoV) [1], followed by another outbreak of Middle East Res...
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