Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

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Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

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Vibrationally inelastic scattering of HCl from Ag(111)

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Strong decoupling between magnetic subsystems in the low-dimensional spin-1/2 antiferromagnet SeCuO3

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Quantifying Electronic Phenomena in Organic Chromophores

Multi-configurational quantum chemical studies of the Tc2X8n- (X = Cl, Br; n=2, 3) anions. Crystallographic structure of octabromoditechnetate(3(-))

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

A feasible-side globally convergent modifier-adaptation scheme

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks