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Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…
This paper focuses on the basic system of a field and a particle in interaction and provides a single, unified derivation of the energy-momentum tensors for both the field and the particle. This derivation contrasts with the usual approach…
The dynamics of particles moving in a medium defined by its relativistically invariant stochastic properties is investigated. For this aim, the force exerted on the particles by the medium is defined by a stationary random variable as a…
A new theory for the dynamics of the magnetic particles and their magnetic moments in ferrofluids is developed. Based on a generalized Lagrangian formulation for the equations of motion of the colloidal particle, we introduce its…
We give an explicit and general description of the energy, linear momentum, angular momentum and boost momentum of a molecule to order $1/c^2$, where it necessary to take account of kinetic contributions made by the electrons and nuclei as…
The origin of friction force is a very old problem in physics, which goes back to Leonardo da Vinci or even older times. Extremely important from a practical point of view, but with no satisfactory explanation yet. Many models have been…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Molecular Dynamics method is based on solution of Newtonian differential equations of motion. A new very accurate and efficient time-reversible explicit integrator was derived on the basis of second order Tailor expansion of force. There is…
Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular…
New, gauge-independent, second-order Lagrangian for the motion of classical, charged test particles is proposed. It differs from the standard, gauge-dependent, first order Lagrangian by boundary terms only. A new method of deriving…
We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…
We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs…
We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD…
The goal of the present article is to review the major developments that have led to the current understanding of molecule-field interactions and experimental methods for manipulating molecules with electromagnetic fields. Molecule-field…
Classical and quantum mechanics laws are rebuilt in the frame of new thermodynamics. Heat is the sum of kinetic energy, system work, and system potential of a system, while force is the heat gradients over distance. Hence, collision,…
The classical theory of electromagnetism is based on Maxwell's macroscopic equations, an energy postulate, a momentum postulate, and a generalized form of the Lorentz law of force. These seven postulates constitute the foundation of a…