Computational Chemistry
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- 2015
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Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
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- Contribution to journal › Article
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Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
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- Contribution to journal › Scientific review
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Mark
Rational design of D-A1-D-A2 conjugated polymers with superior spectral coverage.
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- Contribution to journal › Article
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Mark
A Heteroleptic Ferrous Complex with Mesoionic Bis(1,2,3-triazol-5-ylidene) Ligands: Taming the MLCT Excited State of Iron(II).
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- Contribution to journal › Article
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Mark
One-Step Synthesis of Precursor Oligomers for Organic Photovoltaics: A Comparative Study between Polymers and Small Molecules
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- Contribution to journal › Article
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Mark
Multistep Molecular Dynamics Simulations Identify the Highly Cooperative Activity of Melittin in Recognizing and Stabilizing Membrane Pores.
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- Contribution to journal › Article
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Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
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- Contribution to journal › Article
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Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
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- Contribution to journal › Article
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Mark
Confined polyelectrolytes: The complexity of a simple system.
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- Contribution to journal › Article
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Mark
A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution
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- Contribution to journal › Article