Zur Quantentheorie der Molekeln
1927/01/01 by M. Born, Marise Ph. Born, R. Oppenheimer · 4,701 citations
Chemistry · Materials Science · #Citation #Computer science #Electron and X-Ray Spectroscopy Techniques #History and advancements in chemistry #Information retrieval #Library science #Photochemistry and Electron Transfer Studies
paper · pdf · doi:10.1002/andp.19273892002
published in Annalen der Physik 389(20), 457-484 (Wiley)
openalex publication_date 1927/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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
- Tutorial: 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
- Impact of Electron-Phonon Interaction on Thermal Transport: A Review
- 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
- A new generation of effective core potentials: Selected lanthanides and heavy elements II
- Low-energy eigenstates in a vanishing magnetic field
- Introduction to Solid State Physics
- Highly accurate ab-initio thermochemistry via real-space quantum Monte Carlo: Benzene
- Quantum Field Theory for Multipolar Composite Bosons with Mass Defect and Relativistic Corrections
- Hybrid static potentials in SU(2) lattice gauge theory at short quark-antiquark separations
- Topological Quantum Molecular Dynamics
- SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic Spectra
- Hadroproduction data support tetraquark hypothesis for χc1 (3872)
- An adaptive mass algorithm for Car-Parrinello and Ehrenfest ab initio molecular dynamics
- Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels
- Collisional properties of weakly bound heteronuclear dimers
- Bounds for the adiabatic approximation with applications to quantum computation
- Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals
- Thermal scattering of X-rays by crystals - I. Dynamical foundation
- On the Quantum Theory of Pyroelectricity
- Beyond the molecular movie: dynamics of bands and bonds during a photo-induced phase transition
- Multireference Approaches for Excited States of Molecules
- Heavy-Quark QCD Exotica
- Smooth and oscillatory geometric phase corrections for driven spins
- The time-dependent Born-Oppenheimer approximation
- The nucleon-nucleon potential in the chromodielectric soliton model: Statics
- Born-Oppenheimer approximation for open quantum systems within the quantum trajectory approach
- The Coupling of Angular Momentum Vectors in Molecules
- New Approaches to Empirical Force Fields
- From expNN to sinNN: automatic generation of sum-of-products models for potential energy surfaces in internal coordinates using neural networks and sparse grid sampling
- Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H 2
- Optimal use of time-dependent probability density data to extract potential-energy surfaces
- Nuclear Fission Dynamics: Past, Present, Needs, and Future
- Cheon’s anholonomies in Floquet operators
- LAMBench: A Benchmark for Large Atomistic Models
- Three-body problem in a two-dimensional Fermi gas
- DFT in a nutshell
- Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide
- Equivalence of two approaches for quantum-classical hybrid systems
- Integrals for lower bounds to the exact energy
- Adiabatic Lamb modes in 3D tapered waveguides: Cut-off effects and ZGV resonances
- Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes
- The Born–Oppenheimer approach to quantum cosmology
- Synthetic Dimension-Induced Conical Intersections in Rydberg Molecules
- Protons Are Fast and Smart; Proteins Are Slow and Dumb: On the Relationship of Electrospray Ionization Charge States and Conformations
- Pre-Born–Oppenheimer molecular structure theory
- Emerging quantum computing algorithms for quantum chemistry
- Nonadiabatic Born effective charges in metals and the Drude weight
- On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation
- Phonons and related crystal properties from density-functional perturbation theory
- Exploring the Many-Body Dynamics Near a Conical Intersection with Trapped Rydberg Ions
- Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
- Quantum transport and utilization of free energy in protein α-helices
- Anneal-path correction in flux qubits
- Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer
- Ab initio molecular dynamics on quantum computers
- Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
- Ab initio modeling of phonon-assisted relaxation of electrons and excitons in semiconductor nanocrystals for multiexciton generation
- Prawo łaski Prezydenta RP
- Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study
- Hybrid static potentials in SU(3) lattice gauge theory at small quark-antiquark separations
- Quantum gravitational corrections from the Wheeler–DeWitt equation for scalar–tensor theories
- Interface polaron formation in organic field-effect transistors
- Strong decays of the lowest bottomonium hybrid within an extended Born–Oppenheimer framework
- Molecular Learning Dynamics
- 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