Computational Chemistry
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- 2019
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Mark
Trapping of Gas Bubbles in Water at a Finite Distance below a Water-Solid Interface
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- Contribution to journal › Article
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
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- Contribution to journal › Article
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Mark
Theoretical studies of protein-ligand binding
2019)(
- Thesis › Doctoral thesis (compilation)
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Mark
How Will the Emerging Plurality of Lives Change? : How We Conceive of and Relate to Life?
2019) In Challenges(
- Contribution to journal › Article
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Mark
Molecular insight into carboxylic acid-alkali metal cations interactions : Reversed affinities and ion-pair formation revealed by non-linear optics and simulations
(
- Contribution to journal › Article
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins
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- Contribution to journal › Article
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Mark
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
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- Contribution to journal › Article
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Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
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- Contribution to journal › Article
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Mark
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
(
- Contribution to journal › Article