Zur Quantentheorie der Molekeln
1927/01/01 by M. Born, Marise Ph. Born, R. Oppenheimer · 99 citations
Materials Science · Chemistry · #Electron and X-Ray Spectroscopy Techniques #History and advancements in chemistry #Photochemistry and Electron Transfer Studies
paper · pdf · doi:10.1002/andp.19273892002
Abstract
Hier sol1 die Frage vom Standpunkte der Quantenmechsnik neu aufgenommen werdeal) Dabei stellt
Cited by
- Meshfree and particle methods and their applications
- Constructing high‐dimensional neural network potentials: A tutorial review
- Basic notions and applications of the augmented spherical wave method
- When theory came first: a review of theoretical chemical predictions ahead of experiments
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
- Raman spectroscopy of graphene and graphite: Disorder, electron–phonon coupling, doping and nonadiabatic effects
- First-principles calculation of electron-phonon spectral functions for defects using phonon interpolation
- Measuring a quantum system without problems
- On the analogy between black holes and bathtub vortices
- A Rayleigh criterion for mechanical instability: inducing activity by chemo-mechanical coupling
- Photonic variational quantum eigensolver for NISQ-compatible quantum technology
- Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
- In search of the electron-phonon contribution to total energy
- Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
- Exotic Tc s0a(2900)0 and Tc s0a(2900)++ states in Born-Oppenheimer approximation
- Resonant states and nuclear dynamics in solid-state systems: the case of silicon-hydrogen bond dissociation
- Magnetic WKB Constructions
- On the Origin of the Hidden Symmetry in the Asymmetric Quantum Rabi Model
- Preferred Basis in Coupled Electron-Nuclear Dynamics
- QMeCha: quantum Monte Carlo package for fermions in embedding environments
- Non-adiabatic perturbation theory of the exact factorisation
- Benchmarking Simulacra AI's Quantum Accurate Synthetic Data Generation for Chemical Sciences
- Effective-Hamiltonian reconstruction through Bloch-wave interferometry in bulk GaAs driven by strong THz fields
- Calculation of Rydberg interaction potentials
- A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
- The Analysis of Electron Densities: From Basics to Emergent Applications
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
- Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
- Exotics: Heavy pentaquarks and tetraquarks
- Classically Prepared, Quantumly Evolved: Hybrid Algorithm for Molecular Spectra
- Young frames for quantum chemistry
- Ab initio solution of the many-electron Schrödinger equation with deep neural networks
- Ab initio calculations of the phase behavior and subsequent magnetostriction of Fe1−xGax within the disordered local moment picture
- Are neural scaling laws leading quantum chemistry astray?
- Enhancing reconstruction capability of wavelet transform amorphous radial distribution function via machine learning assisted parameter tuning
- Adaptive excitation frequencies in simulations of resonance Raman spectra
- Chemi- and Bioluminescence of Cyclic Peroxides
- On crystal ground state in the Schrödinger-Poisson model
- Nonadiabatic H-Atom Scattering Channels on Ge(111) Elucidated by the Hierarchical Equations of Motion
- Large Language Model Scaling Laws for Neural Quantum States in Quantum Chemistry
- Coupled-cluster techniques for computational chemistry: The CFOUR program package
- Propagation of Wave Packets Close to Conical Intersections
- Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations
- Electronic-nuclear entanglement in Born-Oppenheimer wave functions and beyond
- Time in quantum mechanics: A fresh look on quantum hydrodynamics and quantum trajectories
- BLIPs: Bayesian Learned Interatomic Potentials
- Sum-of-Gaussians tensor neural networks for high-dimensional Schrödinger equation
- Efficient quantum simulation of non-adiabatic molecular dynamics with precise electronic structure
- First-principles phonon physics using the Pheasy code
- Effective 2D Envelope Function Theory for Silicon Quantum Dots
- Little Magnetic Book
- Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
- Is the Full Power of Gaussian Boson Sampling Required for Simulating Vibronic Spectra Using Photonics?
- Learning Long-Range Representations with Equivariant Messages
- Three ways to decipher the nature of exotic hadrons: Multiplets, three-body hadronic molecules, and correlation functions
- Electronic quantum trajectories with quantum nuclei
- On the Born-Oppenheimer approximation of diatomic molecular resonances
- Optimizing Quantum Chemistry Simulations with a Hybrid Quantization Scheme
- Electron-phonon vertex correction effect in superconducting H3S
- The Born-Oppenheimer approximation for a 1D 2+1 particle system with zero-range interactions
- Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First Principle
- The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
- Vector coherent state representations, induced representations and geometric quantization: I. Scalar coherent state representations
- Vector coherent state representations, induced representations and geometric quantization: II. Vector coherent state representations
- Rydberg atom arrays as quantum simulators for molecular dynamics
- Operator Separation Of Variables For Adiabatic Problems In Quantum And Wave Mechanics
- How accurate is molecular dynamics?
- Hybrids, tetraquarks, pentaquarks, doubly heavy baryons, and quarkonia in Born-Oppenheimer effective theory
- Artificial Gauge Fields and Spin-Orbit Couplings in Cold Atom Systems
- A Graph Neural Network for the Era of Large Atomistic Models
- Stochastic and deterministic molecular dynamics derived from the time-independent Schrödinger equation
- Look mom, no experimental data! Learning to score protein-ligand interactions from simulations
- On the time-dependent Born-Oppenheimer Approximation
- Coupling an elastic string to an active bath: the emergence of inverse damping
- Density functional theory across chemistry, physics and biology. [europepmc]
- Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation. [europepmc]
- Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems. [europepmc]
- Nonadiabatic effects in electronic and nuclear dynamics. [europepmc]
- Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview. [europepmc]
- Accurate calculation of side chain packing and free energy with applications to protein molecular dynamics. [europepmc]
- A Review of Multiscale Computational Methods in Polymeric Materials. [europepmc]
- Machine Learning for Electronically Excited States of Molecules. [europepmc]
- Probing intramolecular vibronic coupling through vibronic-state imaging. [europepmc]
- Machine Learning Force Fields. [europepmc]
- Born-Oppenheimer approximation in optical cavities: from success to breakdown. [europepmc]
- From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules. [europepmc]
- Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. [europepmc]
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. [europepmc]
- Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE. [europepmc]
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. [europepmc]
- Energy Landscape of State-Specific Electronic Structure Theory. [europepmc]
- Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications. [europepmc]
- Classical Quantum Friction at Water-Carbon Interfaces. [europepmc]
- Toward a New Era of SERS and TERS at the Nanometer Scale: From Fundamentals to Innovative Applications. [europepmc]
- Neural network potentials for chemistry: concepts, applications and prospects. [europepmc]
- A review on microfluidic-assisted nanoparticle synthesis, and their applications using multiscale simulation methods. [europepmc]
- First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects. [europepmc]
- Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment. [europepmc]
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics. [europepmc]
Related