Germany's Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26587
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 3
Results: 18
1
2
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26559
- By:
- Publication type:
- Article
3
Insight into the X‐ray absorption spectra of Cu‐porphyrazines from electronic structure theory.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26515
- By:
- Publication type:
- Article
4
A user‐friendly, Python‐based quantum mechanics/Gromacs interface: gmx2qmmm.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26486
- By:
- Publication type:
- Article
5
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26454
- By:
- Publication type:
- Article
6
State‐selective cross sections from ring polymer molecular dynamics.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26447
- By:
- Publication type:
- Article
7
Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26394
- By:
- Publication type:
- Article
8
pysisyphus: Exploring potential energy surfaces in ground and excited states.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26390
- By:
- Publication type:
- Article
9
Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26375
- By:
- Publication type:
- Article
10
Evidence for protein misfolding in the presence of nanoplastics.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26372
- By:
- Publication type:
- Article
11
The conformational space of a flexible amino acid at metallic surfaces.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26369
- By:
- Publication type:
- Article
12
The KOALA program: Wavefunction frozen‐density embedding.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26351
- By:
- Publication type:
- Article
13
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26339
- By:
- Publication type:
- Article
14
A local similarity transformed equation of motion approach for calculating excited states.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26327
- By:
- Publication type:
- Article
15
Cover Image, Volume 121, Issue 3.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26284
- By:
- Publication type:
- Article
16
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26283
- Publication type:
- Article
17
Analytical shell models for light atoms.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26212
- By:
- Publication type:
- Article
18
Quantum chemical modeling of molecules under pressure.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 3, p. 1, doi. 10.1002/qua.26208
- By:
- Publication type:
- Article