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

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Using molecular beam cooled samples and quantum state-selective detection, we observe v = 0 -> 1 vibrational transitions when HCl (v = 0) collides with an Ag(111) surface and derive both the incidence energy and surface temperature dependence of the transi ...

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Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

The search for and understanding of low-dimensional magnetic materials is essential for both fundamental and technological purposes. Here we propose a combined experimental and theoretical investigation of such a system, namely the monoclinic phase of SeCu ...

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For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

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Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

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The [Cs(2 + x)][H3O(1 -x)]Tc2Br8 center dot 4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc2X8n- (X = Cl, Br; n = 2, 3) have been performed and indicate the p ...

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...

In the context of static real-time optimization (RTO) of uncertain plants, the standard modifier-adaptation scheme consists in adding first-order correction terms to the cost and constraint functions of a model based optimization problem. If the algorithm ...

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

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