相关论文: An Atom Counting QSPR Protocol

Establishing quantitative correlations between various molecular properties and chemical structures is of great technological importance for environmental and medical aspects. These approaches are referred to as Quantitative…

A Quantum Phase Transition (QPT) in a simple model that describes the coexistence of atoms and diatomic molecules is studied. The model, that is briefly discussed, presents a second order ground state phase transition in the thermodynamic…

Traditional QSAR/QSPR and inverse QSAR/QSPR methods often assume that chemical properties are dictated by single molecules, overlooking the influence of molecular interactions and environmental factors. In this paper, we introduce a novel…

Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished via the development of descriptors which requires significant…

This study conducts a Quantitative Structure Property Relationship (QSPR) analysis to explore the correlation between the physical properties of drug molecules and their topological indices using machine learning techniques. While prior…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Quantum characterization, verification, and validation (QCVV) is a set of techniques to probe, describe, and assess the behavior of quantum bits (qubits), quantum information-processing registers, and quantum computers. QCVV protocols probe…

This is a didactic review of spectral and dynamical properties of atoms and molecules at energies below the ionization threshold, the focus being on recent work in which the author was involved. As far as possible, the results are described…

Computational molecular modeling and visualization has seen significant progress in recent years with sev- eral molecular modeling and visualization software systems in use today. Nevertheless the molecular biology community lacks…

Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter models with a simple molecular descriptor, the number…

Thermodynamics of chemical elements, based on the two-component electron-nuclear plasma model shows that the critical parameters for the liquid-vapor transition are the quantum values for which the classical limit is absent.

Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…

We propose a simple statistical model for the density of states for quarks and gluons in a QGP droplet, making the Thomas-Fermi model of the atom and the Bethe-model for the nucleons as templates for constructing the density of states for…

In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices…

Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the system. Combining the octet rule, we…

Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental design and where unanticipated imprecision wastes valuable…

We present a non-destructive method to probe a complex quantum system using multiple impurity atoms as quantum probes. Our protocol provides access to different equilibrium properties of the system by changing its coupling to the probes. In…

Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…

Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…