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Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may...
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A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties
ContextToday, the treatment or prevention of cancer, which is one of the most important causes of death, has a very important place. On the other...
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Future Potential of Quantum Computing and Simulations in Biological Science
The review article presents the recent progress in quantum computing and simulation within the field of biological sciences. The article is designed...
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Quantum Chemical Topology: on Bonds and Potentials
In this essay-like review two different aspects of the “Quantum Chemical Topology” (QCT) approach are critically discussed at great length. One is...
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Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations
Biomolecular condensates are phase separated systems that play an important role in the spatio-temporal organisation of cells. Their distinct...
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Quantum-Chemical Simulation of 13C NMR Chemical Shifts of Fullerene C60 Exo-Derivatives
AbstractThe 13 C NMR chemical shifts of fullerene C 60 exo-derivatives were calculated using quantum chemical hybrid functionals combined with Pople,...
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Routes of Conversion of 2,2-Di-(4-nitrophenyl)-1,1,1-trichloroethane into 4,4′-Dinitrobenzophenone via the Interaction with Nitrite Ion: Quantum Chemical Approach
AbstractQuantum-chemical simulations of the transformation of 2,2-di(nitrophenyl)-1,1,1-trichloroethane into 4,4′-dinitrobenzophenone during the...
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Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation
In this research, corrosion inhibition of 2-(4-methoxyphenyl)-benzothiazole as a novel inhibitor was considered by electrochemical impedance...
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Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study
AbstractQuantum chemical calculations utilizing DFT at 6-311++G(d,p) basis set in gaseous and aqueous phases for protonated and non-protonated...
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Molecular Dynamics Simulations and Intermolecular Forces
In this chapter, the main computational methods presently used in molecular modelling to compute the energy of an assembly of molecules and to...
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Quantum Chemical Calculation of Donor–Acceptor Coupling for Charge Transfer in DNA
The electronic coupling V da is the parameter which determines most...
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New frontiers of quantum computing in chemical engineering
Quantum computing (QC) has the potential to strongly impact various sectors like finance, healthcare, communication, and technology by driving...
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Non-covalent interactions from a Quantum Chemical Topology perspective
About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not...
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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations
The modulation of bulk properties including the cohesive strength and the solubility of the asphaltenes, due to the inclusion of graphene nanosheets...
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Molecular Simulations in Macromolecular Science
Molecular simulations are now an essential part of modern chemistry and physics, especially for the investigation of macromolecules. They have...
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Unsupervised manifold embedding to encode molecular quantum information for supervised learning of chemical data
Molecular representation is critical in chemical machine learning. It governs the complexity of model development and the fulfillment of training...
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Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Having served as a playground for fundamental studies on the physics of d and f electrons for almost a century, magnetic molecules are now becoming...
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Study on Decomposition Mechanism of K3AlF6 by Quantum Chemical Calculations
AbstractThe decomposition mechanism of K 3 AlF 6 was investigated by quantum chemical calculation based on density functional theory (DFT). In order to...
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Computational evaluation of multifunctional nanostructured inhibitors to control microbiologically influenced corrosion: DFT calculations and MD simulations
Corrosion inhibition mechanism of two multifunctional nanostructured inhibitors, including graphene oxide/silver nanostructure (GO-Ag) and carbon...
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Synthesis, characterization and affinity detection of sulfonated polyimides: confirmation of proton transfer in quantum theory simulations
Here, two different novel sulfonated polyimides were produced using different monomer ratios. With 2 different molecules of diamine,...
