## What is/are Principles Modeling?

Principles Modeling - With continuing increasing computation powers, first-principles modeling combining with machine learning (ML) has made significant advances in the discovery of new perovskite materials.^{[1]}The valve model is derived using first-principles modeling, the Karnopp friction model and approximates the I/P converter dynamics with a first order filter.

^{[2]}First-principles modeling analysis verified the clustering of oxygen at high oxygen partial pressure and demonstrated a higher affinity of scandium towards oxygen than for zirconium towards oxygen.

^{[3]}There has been much success recently in theoretically simulating parts of complex biological systems on the molecular level, with the goal of first-principles modeling of whole cells.

^{[4]}We report results of comprehensive experimental exploration (X-ray photoemission, Raman and optical spectroscopy) of carbon nanofibers (CNFs) in combination with first-principles modeling.

^{[5]}For complex dynamics, first-principles modeling is not sufficiently precise, and data-driven approaches can be leveraged to learn a statistical model from real experiments.

^{[6]}A combination of spectroscopy, microscopy, and first-principles modeling demonstrate (a) epitaxial 001 oriented AlxSc1-xN:Mg growth for the first 35–75 nm and subsequent pyramidal growth with multiple in-plane orientations, (b) MgxNy to form a uniform and homogeneous solid solution with r-AlxSc1-xN without any precipitation, phase separation, or secondary phase formation, and (c) Mg-defect states are located deep inside the valence and conduction bands that leave behind a pristine r-AlxSc1-xN bandgap and band edges.

^{[7]}Here we present our ongoing first-principles modeling work on the structural, thermal, and electronic properties of ZnGa2O4.

^{[8]}As the second of a two-part study, the structural properties of ${\mathrm{Li}}_{3}{\mathrm{BO}}_{3}$ and three reported phases of ${\mathrm{Li}}_{3}{\mathrm{BN}}_{2}$ are investigated using first-principles modeling techniques.

^{[9]}The method combines the response of the sensor with first-principles modeling that better describes the nature of the assay compared to linear-in-parameters regression modeling that is typically performed in other studies.

^{[10]}ABSTRACT We employ first-principles modeling alongside atomistic molecular dynamics simulations to investigate the impact of oxygen vacancy defects on the thermal transport of β-Ga2O3.

^{[11]}Despite the important role of Auger processes in many experimental settings, their first-principles modeling is challenging, even for small systems.

^{[12]}In this study, using first-principles modeling, NO2 and SO2 adsorption on MgO/(Mg0.

^{[13]}First-principles modeling of dynamical systems is a cornerstone of science and engineering and has enabled rapid development and improvement of key technologies such as chemical reactors, electrical circuits, and communication networks.

^{[14]}In this article, through systematic first-principles modeling and simulations, we investigated the NLO performance of an organic planar conjugated guanidinium cation [C(NH2)3+, guanidinium (GU)] and its hybrid materials with various inorganic anionic groups.

^{[15]}An interfacial phase diagram is derived using ab-initio calculations and first-principles modeling.

^{[16]}Using first-principles modeling, we investigate how phonon transport evolves in layered/van der Waals materials when going from 3D to 2D, or vice versa, by gradually pulling apart the atomic layers in graphite to form graphene.

^{[17]}Here, we use first-principles modeling to discover a novel indirect exchange mechanism that allows electron impacts to non-destructively move dopants with atomic precision within the silicon lattice.

^{[18]}First-principles modeling at the lane scale has been a challenge due to complexities in modeling social behaviors like lane changes, and those behaviors’ resultant macro-scale effects.

^{[19]}In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles.

^{[20]}These results, together with first-principles modeling, identify a mode-selective Raman coupling that drives the system from strong to weak topological insulators, STI to WTI, with a Dirac semimetal phase established at a critical atomic displacement controlled by the phonon pumping.

^{[21]}At the same time, first-principles modeling of such dynamical processes remains as a great challenge in theoretical chemistry and condensed matter physics for developing better understanding at the molecular scale.

^{[22]}These factors complicate both first-principles modeling and screening of nanomedicine formulations.

^{[23]}In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling.

^{[24]}We show by first-principles modeling and methods of statistical physics that the spin disorder, not considered in previous studies, gives an essential contribution to the electrical resistivity at the Earth’s core conditions.

^{[25]}First-principles modeling of such materials poses great challenges due to the difficulty in treating the configurational disorder efficiently.

^{[26]}Here we directly compare the activity of CoO and Co3O4 phases by combining ex situ and operando analytical methods with first-principles modeling.

^{[27]}Herein, through first-principles modeling, we demonstrate that Dirac-cone-like bands emerge at the 1D zigzag interface of a ZnO/MoS2 lateral heterostructure (LHS), creating a highly mobile 1D transport channel with a high Fermi velocity of 4.

^{[28]}In our work, we report the results of first-principles modeling of optical and chemical properties of β-C3N4 in bulk (pristine and defected), surface, and nanoclusters.

^{[29]}To accurately assess the effect of trap on the performance of field effect transistors (FETs), atom-level first-principles modeling of channel/oxide/trap and rigorous quantum mechanical transport calculations are necessary.

^{[30]}The effect of Mn dopant on the electronic structure and magnetic properties of SnO2 quantum dots was investigated using X-ray absorption near edge structure (XANES), extended X-ray absorption fine structure (EXAFS), electron paramagnetic resonance, and first-principles modeling.

^{[31]}This multivariate parameter space has been navigated by integrating first-principles modeling, diversified synthesis, spectroscopic measurements, and catalytic evaluation to facilitate the rational design of several generations of heterostructures and the systematic improvement of their photocatalytic performance.

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## density functional theory

First-principles modeling, using advanced hybrid functional calculations within density functional theory, can greatly help in resolving experimental puzzles and guiding optimal doping conditions.^{[1]}Our first-principles modeling under the framework of density functional theory shows that the cubic structure with oxygen vacancies is indeed more stable under ambient conditions than its pristine (without vacancies) counterpart due to breaking of the oxygen bonds.

^{[2]}This study aims at providing a detailed review of first-principles modeling (density functional theory, DFT) of materials in CO2 capture technologies.

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## First Principles Modeling

In this work, we conduct large-scale first principles modeling of explicit metal/Al2O3 interfaces to investigate the energetics and electronic structures associated with these hypotheses.^{[1]}First principles modeling was completed for the combustion of plain HTPB, plain paraffin, and mixed-fuel systems comprised of HTPB containing molten liquid paraffin or solid paraffin particles.

^{[2]}In this paper a hybrid Gaussian process (GP) first principles modeling scheme is proposed to overcome this issue, which exploits GPs to model the parts of the dynamic system that are difficult to describe using first principles.

^{[3]}As such, the traditional computing means of first principles modeling or explicit statistical modeling will very likely be ineffective to achieve flexibility, autonomy, and human interaction.

^{[4]}The chemisorption of single carbon and oxygen atoms on an iron surface with a Σ3(111) grain boundary has been studied by means of first principles modeling.

^{[5]}The region corresponding to the VRS is identified by combining first principles modeling and wind tunnel experiments.

^{[6]}, first principles modeling and data-driven modeling.

^{[7]}By combining NMR results with first principles modeling, we have thus forged a more complete understanding of BNOO's structural and magnetic properties, which could not be achieved based upon experiment or theory alone.

^{[8]}Convergence between first principles modeling, experimental methods, and machine learning techniques is postulated as the main direction for innovation.

^{[9]}The research topic also bears practical importance due to both its close relation to first principles modeling and equally to linear model-based control design techniques, most of them carried in continuous time.

^{[10]}By resorting to the first principles modeling, we compute the diffusion coefficient of molecular hydrogen in these systems in a range of temperatures where MOF-based devices are expected to operate.

^{[11]}The primary aim of this study is to employ first principles modeling of acoustic emissions from failure, as derived via the theory of continuum damage mechanics, including the transition of the acoustic waves from solid to fluid domains.

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