Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

H Heinz, H Ramezani-Dakhel - Chemical Society Reviews, 2016 - pubs.rsc.org
Natural and man-made materials often rely on functional interfaces between inorganic and
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …

Beyond Boltzmann–Gibbs–Shannon in physics and elsewhere

C Tsallis - Entropy, 2019 - mdpi.com
The pillars of contemporary theoretical physics are classical mechanics, Maxwell
electromagnetism, relativity, quantum mechanics, and Boltzmann–Gibbs (BG) statistical …

Accurate force field parameters and pH resolved surface models for hydroxyapatite to understand structure, mechanics, hydration, and biological interfaces

TJ Lin, H Heinz - The Journal of Physical Chemistry C, 2016 - ACS Publications
Mineralization of bone and teeth involves interactions between biomolecules and
hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at …

Supersonic voidions in 2D Morse lattice

IA Shepelev, SV Dmitriev, AA Kudreyko… - Chaos, Solitons & …, 2020 - Elsevier
Dynamics of M× 1-crowdion clusters (M= 1, 2 or 3) and vacancy clusters is analyzed in 2D
triangular lattice with Morse interactions. Topological defects are created in the lattice by …

[HTML][HTML] Extended uncertainty from first principles

RN Costa Filho, JPM Braga, JHS Lira, JS Andrade Jr - Physics Letters B, 2016 - Elsevier
A translation operator acting in a space with a diagonal metric is introduced to describe the
motion of a particle in a quantum system. We show that the momentum operator and, as a …

A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters

TA Manz - RSC advances, 2024 - pubs.rsc.org
This article derives theoretical foundations of force field functional theory (FFFT). FFFT
studies topics related to the functional representation of nonreactive forcefields to achieve …

Implementing reactivity in molecular dynamics simulations with harmonic force fields

JJ Winetrout, K Kanhaiya, J Kemppainen… - Nature …, 2024 - nature.com
The simulation of chemical reactions and mechanical properties including failure from atoms
to the micrometer scale remains a longstanding challenge in chemistry and materials …

A position-dependent mass harmonic oscillator and deformed space

BG da Costa, EP Borges - Journal of Mathematical Physics, 2018 - pubs.aip.org
We consider canonically conjugated generalized space and linear momentum operators x^
q and p^ q in quantum mechanics, associated with a generalized translation operator which …

[图书][B] Mathematical Foundations of Nonextensive Statistical Mechanics

S Umarov, T Constantino - 2022 - books.google.com
The book is devoted to the mathematical foundations of nonextensive statistical mechanics.
This is the first book containing the systematic presentation of the mathematical theory and …

κ-Deformed quantum and classical mechanics for a system with position-dependent effective mass

BG da Costa, IS Gomez, M Portesi - Journal of Mathematical Physics, 2020 - pubs.aip.org
We present the quantum and classical mechanics formalisms for a particle with a position-
dependent mass in the context of a deformed algebraic structure (named κ-algebra) …