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Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies
Taylor & Francis Verlag | 2015| -
Stability and electronic properties of Rh-doped ruthenium clusters and their interaction with NH3 molecule
Taylor & Francis Verlag | 2020| -
On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem
Free accessTaylor & Francis Verlag | 2020| -
A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer
Taylor & Francis Verlag | 2018| -
The influence of orbital rotation on the energy of closed-shell wavefunctions
Taylor & Francis Verlag | 2014| -
Accurate configurational and kinetic statistics in discrete-time Langevin systems
Taylor & Francis Verlag | 2019| -
Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding
Taylor & Francis Verlag | 2019| -
Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis
Taylor & Francis Verlag | 2021| -
Through-space spin–spin coupling constants involving fluorine: benchmarking DFT functionals
Taylor & Francis Verlag | 2019| -
Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric–isothermal ensemble
Taylor & Francis Verlag | 2014| -
Exact expressions for the Kohn–Sham exchange-correlation potential in terms of wave-function-based quantities
Taylor & Francis Verlag | 2016| -
Excited-state dynamics of molecules with classically driven trajectories and Gaussians
Free accessTaylor & Francis Verlag | 2020| -
Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions
Taylor & Francis Verlag | 2016| -
Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties
Taylor & Francis Verlag | 2016| -
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
Taylor & Francis Verlag | 2015|
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