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First Principles and Beyond American Scientist

First-principles simulations reveal quantum entanglement in molecular polariton dynamics Phys.org

The first principles guiding our work with AI Gates Foundation

First-Principles Atomistic Thermodynamics and Configurational Entropy Frontiers

A First-Principles Thermodynamic Model for the Ba–Zr–S System in Equilibrium with Sulfur Vapor ACS Publications

Bateman gradients from first principles Nature

Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant Science | AAAS

Prediction of membrane-protein topology from first principles PNAS

High-throughput computation of Raman spectra from first principles - Scientific Data Nature

First principles data-driven potentials for prediction of iron carbide clusters Frontiers

First-Principles Study of the Structural, Electronic, and Enhanced Optical Properties of SnS/TaS2 Heterojunction ACS Publications

Engineering the formation of spin-defects from first principles Nature

A First Principles Approach to Subjective Experience Frontiers

First-Principles Understanding on the Formation of Inversion Domain Boundaries of Wurtzite AlN, AlScN, and GaN ACS Publications

Identification of two-dimensional layered dielectrics from first principles Nature

Review of synergy between machine learning and first principles models for asset integrity management Frontiers

Machine learning-aided first-principles calculations of redox potentials | npj Computational Materials Nature

Reliable crystal structure predictions from first principles Nature

First-principles theory of the rate of magnetic reconnection in magnetospheric and solar plasmas Nature

An automatically curated first-principles database of ferroelectrics Nature

Shedding light on moiré excitons: A first-principles perspective Science | AAAS

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence Nature

First Principles Calculation of Protein–Protein Dimer Affinities of ALS-Associated SOD1 Mutants Frontiers

Realistic phase diagram of water from “first principles” data-driven quantum simulations Nature

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects ACS Publications

Enabling high throughput deep reinforcement learning with first principles to investigate catalytic reaction mechanisms Nature

Systematic determination of a material’s magnetic ground state from first principles | npj Computational Materials Nature

First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts ACS Publications

A first-principles density functional theory study on the piezocatalytic activity of tetragonal perovskite PbTiO3 Frontiers

Unraveling the mystery of high-temperature superconductors from first principles Phys.org

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space PNAS

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO Nature

Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study Frontiers

Intrinsic ferroelectric switching from first principles Nature

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional ACS Publications

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles | ACS Catalysis ACS Publications

Designing interfaces in energy materials applications with first-principles calculations | npj Computational Materials Nature

Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field Nature

V2N MXene for Hydrogen Storage: First-Principles Calculations ACS Publications

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations ACS Publications

Trump’s China tariffs: Lessons from first principles of classic trade policy welfare analysis CEPR

Auger Recombination in GaAs from First Principles | ACS Photonics ACS Publications

Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles | ACS Catalysis ACS Publications

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2 | npj Computational Materials Nature

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications ACS Publications

Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles ACS Publications

Structure and chemistry of graphene oxide in liquid water from first principles Nature

First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications ACS Publications

Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride | Scientific Reports Nature

Structure and Properties of Li−Si Alloys: A First-Principles Study | The Journal of Physical Chemistry C ACS Publications

First-Principles Molecular Structure Search with a Genetic Algorithm ACS Publications

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics ACS Publications

Ammonia Synthesis from First-Principles Calculations Science | AAAS

Alloy catalysts designed from first principles Nature