We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D), and/or hydrogen-bond (H) corrected density...
Quantum mechanics has about a dozen exactly solvable potentials. Normally, the time-independent Schrödinger equation for them is solved by using a generalized series solution for the bound states (using the Fröbenius method) and then an ana...
The chemical step of Shikimate Kinase Helicobacter pylori, involving the transfer of a phosphoryl group, has been studied by using quantum mechanical and molecular mechanical (QM/MM) methods. Understanding the mechanism of this chemical step, present...
Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM cal...
Incorporation reactions play an important role in dictating immobilization and release pathways for chemical species in low-temperature geologic environments. Quantum-mechanical investigations of incorporation seek to characterize the stability and g...
The paper presents an analytical review of theoretical methods for modeling functional nanostructures. The main evolutionary changes in the approaches of quantum-mechanical modeling are described. The foundations of the first-principal theory are con...
In order to design new materials at atomic-length scales, there is a need to connect the fractal nature of fracture surfaces at the atomic scale using quantum mechanics modeling with that of the experimental data of fracture surfaces at macroscopic-l...
Matrix metalloproteinases (MMPs) are calcium-dependent zinc-containing endopeptidases involved in multiple cellular processes. Among the MMP isoforms, MMP-9 regulates cancer invasion, rheumatoid arthritis, and osteoarthritis by degrading extracellula...
The entirety of the information regarding a subatomic particle is encoded in a wave function. Solving quantum mechanical models (QMMs) means finding the quantum mechanical wave function. Therefore, great attention has been paid to finding solutions f...
Elucidating the origin of enzymatic catalysis stands as one the great challenges of contemporary biochemistry and biophysics. The recent emergence of computational enzymology has enhanced our atomistic-level description of biocatalysis as well the k...
We present the ContEvol (continuous evolution) formalism, a family of implicit numerical methods which only need to solve linear equations and are almost symplectic. Combining values and derivatives of functions, ContEvol outputs allow users to recov...
(1) Background: the theoretical modelling of reactions occurring in liquid phase is a research line of primary importance both in theoretical–computational chemistry and in the context of organic and biological chemistry. Here we present the mo...
The factorization method was introduced by Schrödinger in 1940. Its use in bound-state problems is widely known, including in supersymmetric quantum mechanics; one can create a factorization chain, which simultaneously solves a sequence of auxil...
Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumen...
The pharmaceutical industry faces significant challenges when promising drug candidates fail during development due to suboptimal ADME (absorption, distribution, metabolism, excretion) properties or toxicity concerns. Natural compounds are subject to...
Attempts to produce colloidal platinum nanoparticles by using steady absorption spectra with various chemical-based reduction methods often resulted in the fast disappearance of the absorption maxima leaving reduced platinum nanoparticles with little...
Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, ent...
Quantum mechanics (QM) revolutionizes drug discovery by providing precise molecular insights unattainable with classical methods. This review explores QM’s role in computational drug design, detailing key methods like density functional theory...
For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options to tre...
The dynamics of the QCD gauge sector give rise to non-perturbative phenomena that are crucial for the internal consistency of the theory; most notably, they account for the generation of a gluon mass through the action of the Schwinger mechanism, the...
Molecular interactions of plumbagin inclusion complexes with β-cyclodextrin (BCD), dimethyl--cyclodextrin (MBCD), and hydroxypropyl-β-cyclodextrin (HPBCD) were investigated by semi-empirical, Parameterization Method 6 and 7 (PM6, and PM7) in the aque...
Group contribution (GC) methods to predict thermochemical properties are of eminent importance to process design. Compared to previous works, we present an improved group contribution parametrization for the heat of formation of organic molecules exh...
This article reviews several numerical methods for the time-dependent Schrödinger Equation (TDSE). We consider both the most commonly used approach—short-time propagation, which solves the TDSE by assuming that the Hamiltonian is time-inde...
Wigner functions are a distribution function on phase space that allow to represent the state of a quantum-mechanical system. They are in many ways similar to classical phase space probability distributions, but can, in contrast to these, be negative...
Using a flexible form for ladder operators that incorporates confluent hypergeometric functions, we show how one can determine all of the discrete energy eigenvalues and eigenvectors of the time-independent Schrödinger equation via a single fact...
We show that a special entropic quantifier, called the statistical complexity, becomes maximal at the transition between super-Poisson and sub-Poisson regimes. This acquires important connotations given the fact that these regimes are usually associa...
We revisit the Frieden–Hawkins’ Fisher order measure with a consideration of temperature effects. To this end, we appeal to the semiclassical approach. The order-measure’s appropriateness is validated in the semiclassical realm with regard to two phy...
The replacement of ionizable functional groups that are predominantly charged at physiological pH with neutral bioisosteres is a common strategy in medicinal chemistry; however, its impact on binding affinity is often context-dependent. Here, we inve...
The construction of exactly solvable refractive indices allowing guided TE modes in optical waveguides is investigated within the formalism of Darboux–Crum transformations. We apply the finite-difference algorithm for higher-order supersymmetric quan...
Based on the idea of adiabatic symmetry, we present a novel basis set expansion method—the kinetic energy partition (KEP) method—for solving quantum eigenvalue problems. Broken symmetry is responsible for quantum entanglement in many-body...
In this paper, an underlying perturbed Ricci flow construction is made within the metric operator space, originating from the Heisenberg dynamical equations, to formulate a method which appears to provide a new geometric approach for the geometric fo...
While it is generally accepted that quantum mechanics is a probability theory, its methods differ radically from standard probability theory. We use the methods of quantum mechanics to understand some fundamental aspects of standard probability theor...
To study the kinetic properties of dense quantum plasma, a new quantum dynamics method in the Wigner representation of quantum mechanics has been developed for extreme conditions, when analytical approximations based on different kinds of perturbatio...
A dual QM and MM approach for computing equilibrium isotope effects has been described. In the first partition, the potential energy surface is represented by a combined quantum mechanical and molecular mechanical (QM/MM) method, in which a solute mo...
Carbon nanotubes, quintessentially one-dimensional quantum objects, possess a variety of electrical, optical, and mechanical properties that are suited for developing devices that operate on quantum mechanical principles. The states of one-dimensiona...
In this paper, we review a new treatment of classical radiation damping, which resolves a known contradiction in the Abraham–Lorentz equation that has long been a concern. This radiation damping problem has already been solved in quantum mechan...
The review of new formulation of conventional quantum mechanics where the quantum states are identified with probability distributions is presented. The invertible map of density operators and wave functions onto the probability distributions describ...
The article reconsiders quantum theory in terms of the following principle, which can be symbolically represented as QUANTUMNESS → PROBABILITY → ALGEBRA and will be referred to as the QPA principle. The principle states that the quantumness...
In the paper, several theoretical approaches to the determination of the reduced absorption and emission coefficients under local thermodynamic equilibrium conditions were exposed and discussed. The full quantum-mechanical procedure based on the Four...
Quantum mechanics studies nature and its behavior at the scale of atoms and subatomic particles. By applying quantum mechanics, a lot of problems can be solved in a more convenient way thanks to its special quantum properties, such as superposition a...
We review the Montevideo Interpretation of quantum mechanics, which is based on the use of real clocks to describe physics, using the framework that was recently introduced by Höhn, Smith, and Lock to treat the problem of time in generally covar...
The rapid development of quantum computing poses severe threats to traditional blockchain security mechanisms, while existing full-quantum blockchains face challenges regarding high hardware costs and limited scalability. To address these issues, thi...
Topological mechanics is rapidly emerging as an attractive field of research where mechanical waveguides can be designed and controlled via topological methods. With the development of topological phases of matter, recent advances have shown that top...
Gaisi Takeuti introduced Boolean valued analysis around 1974 to provide systematic applications of the Boolean valued models of set theory to analysis. Later, his methods were further developed by his followers, leading to solving several open proble...
Cryptography is very essential in our daily life, not only for confidentiality of information, but also for information integrity verification, non-repudiation, authentication, and other aspects. In modern society, cryptography is widely used; everyt...
Purpose: Marking the one hundredth anniversary of quantum mechanics in 2025, quantum science has become foundational for the development of contemporary technologies, enabling advances in sensing, imaging, computing, and materials engineering. Cancer...
This paper proposes a new mixed quantum mechanics (QM)—molecular mechanics (MM) approach, where MM is replaced by quantum Hamilton mechanics (QHM), which inherits the modeling capability of MM, while preserving the state-dependent nature of QM. QHM,...
In this paper, we explore the spiking encoding methodology within spiking neural networks for affective state recognition, deriving inspiration from the principles of quantum entanglement. A pioneering encoding strategy is proposed based on the strat...
Traditional anti-quantum methods and multi-signature technologies to secure the blockchain against quantum attacks will quickly reduce the efficiency and scalability of the industrial blockchain, where the computational resources will experience a po...
Over the last few decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT (Density Functional Theory methods)), has promoted the widespread penetration of quantum m...
of 22