Linear Combination Of Atomic Orbitals - Nanotechnology

Relevant Publications

Electronic Structure of Mg-, Si-, and Zn-Doped SnO Nanowires: Predictions from First Principles.

Issue Release: 2024

Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark.

Issue Release: 2024

DNA as a perfect quantum computer based on the quantum physics principles.

Issue Release: 2024

Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities.

Issue Release: 2024

Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles.

Issue Release: 2024

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions.

Issue Release: 2024

Understanding the evolution of double perovskite band structure upon dimensional reduction.

Issue Release: 2023

Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study.

Issue Release: 2023

Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry.

Issue Release: 2023

Prediction of free radical reactions toward organic pollutants with easily accessible molecular descriptors.

Issue Release: 2023

Molecular Mechanism of the Piezoelectric Response in the β-Phase PVDF Crystals Interpreted by Periodic Boundary Conditions DFT Calculations.

Issue Release: 2023

Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction.

Issue Release: 2023

A Hückel Model for the Excited-State Dynamics of a Protein Chromophore Developed Using Photoelectron Imaging.

Issue Release: 2022

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry.

Issue Release: 2022

Phenalenyl Radical: Smallest Polycyclic Odd Alternant Hydrocarbon Present in the Graphene Sheet.

Issue Release: 2022

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks.

Issue Release: 2022

Electron removal from HO by hydrogen-like projectile impact.

Issue Release: 2022

Theoretical studies on nonlinear optical properties of BaGaQ (Q = S, Se) crystals.

Issue Release: 2022

DFT+U within the framework of linear combination of numerical atomic orbitals.

Issue Release: 2022

Regulating the valence level arrangement of high-Al-content AlGaN quantum wells using additional potentials with Mg doping.

Issue Release: 2022

What are Smart Safety Goggles?

What are the Benefits of Using Smart Nanocarriers?

How Does TCO Ligation Work?

What are Nanotechnology Industry Meetups?

What is Combustion?

How Do Collaborations Benefit Nanotechnology Research?

What is a Nanotechnology Standards Database?

How Does the Photoelectric Effect Work at the Nanoscale?

How Can Collaborative Frameworks be Improved?

What are the Applications of Acid Transactions in Nanotechnology?

Partnered Content Networks

Relevant Topics