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- Conference Paper
- C3
- open access
ACKS2: atom-condensed Kohn Sham DFT approximated to second order
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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- Journal Article
- A1
- open access
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
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- Journal Article
- A1
- open access
The conformational sensitivity of iterative stockholder partitioning schemes
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- Journal Article
- A1
- open access
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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Valence force fields for microporous materials
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- Conference Paper
- C3
- open access
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
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Using density functional theory for estimating force field parameters
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ACKS2: atom-condensed Khon Sham DFT approximated to second order
-
- Journal Article
- A1
- open access
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
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- Conference Paper
- C3
- open access
Bond dissociation & electronegativity equalization