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Relativistic Hamiltonians for Chemistry: A Primer
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With-Pair Relativistic Hamiltonians
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With-Pair Relativistic Hamiltonians
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With-Pair Relativistic Hamiltonians
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Relativistic Methods in Computational Quantum Chemistry
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Localized relativistic two-component methods for ground and excited state calculations
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Recent Developments in Absolute Shielding Scales for NMR Spectroscopy
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Real-space quasi-relativistic quantum chemistry
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Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations
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Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics
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Relativistic and quantum electrodynamic effects in superheavy elements
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Advances in relativistic molecular quantum mechanics
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Relativistic atomic structure calculations in support of spectroscopy
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A comparative study of correlation and relativistic effects on atomic ionization energy
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Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At2)
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Real-Time Time-Dependent Electronic Structure Theory
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Chemical Bonding and Bonding Models of Main-Group Compounds
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Questioning the Affinity of Electrophilic Astatine for Sulfur-containing Compounds: Unexpected Bindings Revealed
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Comprehensive Benchmark Study on the Calculation of 29Si NMR Chemical Shifts
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Crystal and Substituent Effects on Paramagnetic NMR Shifts in Transition-Metal Complexes
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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
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Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations
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Lewis Acidic Aluminosilicates: Synthesis, 27 Al MQ/MAS NMR, and DFT-Calculated 27 Al NMR Parameters
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Relativistic Effects in Ligand Field Theory (I): Optical Properties of d1 Atoms in Oh′ Symmetry
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Structure and Excitation Spectra of Third-Row Transition Metal Hexafluorides Based on Multi-Reference Exact Two-Component Theory
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Potential Energy Curves of Core-Excited States of the U M 5 Absorption Edge Manifold of UO 2 2+
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Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines
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Molecular and Electronic Structure, and Hydrolytic Reactivity of a Samarium(II) Crown Ether Complex
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Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
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Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
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Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian
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NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework
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Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra
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Hyperfine Coupling Constants in Local Exact Two-Component Theory
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Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
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Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
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Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
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Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory
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Hyperion : A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
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NWChem: Recent and Ongoing Developments
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Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions
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Full Breit Hamiltonian in the Multiwavelets Framework
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Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
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Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone
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Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
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Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density
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Consistent Second-Order Treatment of Spin–Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
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State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements
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Algebraic Diagrammatic Construction Theory of Charged Excitations with Consistent Treatment of Spin–Orbit Coupling and Dynamic Correlation
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Relativistic Internally Contracted Multireference Electron Correlation Methods
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Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides
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Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States
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N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
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Exact Two-Component Relativistic Polarizable Density Embedding
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Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method
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“Beyond-Zero-Sum” Range-Separated Local Hybrid Functional with Improved Dynamical Correlation
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Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory
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A Reduced Cost Two-Component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
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A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
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Relativistic Fermionic Neural Networks Based on Zeroth-Order Regular Approximation: ZORANet
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Linearized Pair-Density Functional Theory with Spin–Orbit Coupling
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Performance of Different Spin–Orbit Operators for the Splitting of 4f-Multiplets in Trivalent Lanthanides
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Second-Order Perturbative Treatment of Spin–Orbit Coupling and Ground-State Electron Correlation
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Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins
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Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
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Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian
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Relativistic Two-Component Particle–Particle Tamm–Dancoff Approximation
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A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions
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Relativistic Effects on Electron–Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian
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Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic
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Relativistic Complete Active Space Self-Consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
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The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method
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Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
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One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
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Continuous Information Descriptors for Electron Localization: Relativistic Spatial Responses, Nonadditivity, and Chemical Bonding
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Simultaneous Treatment of Electron Correlation and Spin–Orbit Coupling with State-Averaged Driven Similarity Renormalization Group Second-Order Perturbation Theory
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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
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Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac–Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
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Relativistic Polarizable Embedding
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Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
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Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy
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Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians
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Spin–Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations
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One-Step Treatment of Spin–Orbit Coupling and Electron Correlation in Large Active Spaces
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Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation
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Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
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A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
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NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory
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Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00228openalex-snapshot
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00729openalex-snapshot
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01120openalex-snapshot
Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01290openalex-snapshot
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
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