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Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
A Spotter's Guide to Dispersion in Surface-Confined Voltammetry Experiments
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)
Free accessChemRxiv | 2021|Keywords: Theory - Computational -
A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods
Free accessChemRxiv | 2021|Keywords: Theory - Computational -
Comparison of Numerical and Analytical Approaches for Simulating Purely Sinusoidal Voltammetry
Free accessChemRxiv | 2021|Keywords: Theory - Computational -
A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Exact Generalized Kohn-Sham Theory for Hybrid Functionals
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Ensemble Density Functional Theory Reloaded
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors
Free accessChemRxiv | 2021|Keywords: Theory - Computational -
Basis Set Extrapolations for Density Functional Theory
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
A Collocation-Based Multi-Configuration Time-Dependent Hartree Method Using Mode Combination and Improved Relaxation
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Acid Dissociation in (HX)n(H2O)n Clusters (X = F, Cl, Br, I; N = 2, 3)
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
First-Principles Characterization and Comparison of Clean, Hydrated, and Defect α-Al2O3 (110) Surfaces
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
Free accessChemRxiv | 2021|Keywords: Theory - Computational -
Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Double Excitations from Ensemble Density Functionals: Theory and Approximations
Free accessChemRxiv | 2021|Keywords: Theory - Computational
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