Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Q-Force: Quantum mechanically augmented molecular force fields
The quality of molecular dynamics simulations strongly depends on the accuracy of the
underlying force fields (FFs) that determine all intra-and intermolecular interactions of the …
underlying force fields (FFs) that determine all intra-and intermolecular interactions of the …
Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface
We analyze the influence of different groups on the intermolecular energy of aromatic
homodimers and on the interaction between a single aromatic molecule and a graphene …
homodimers and on the interaction between a single aromatic molecule and a graphene …
J oyce and U lysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
The JOYCE program is augmented with several new features, including the user friendly
ULYSSES GUI, the possibility of complete excited state parameterization and a more flexible …
ULYSSES GUI, the possibility of complete excited state parameterization and a more flexible …
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
Recent advances in non-fullerene acceptors (NFAs) have significantly increased the
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …
Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors
A Odinokov, WJ Son, A Yakubovich… - Journal of Chemical …, 2024 - ACS Publications
Understanding the saturated vapor pressure (P vap) is vital for evaluating atomic layer
deposition (ALD) precursors, as it directly influences the ALD temperature window and, by …
deposition (ALD) precursors, as it directly influences the ALD temperature window and, by …
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: The benzene dimer as a prototype for aromatic interactions
A multilevel approach is presented to assess the ability of several popular dispersion
corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to …
corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to …
Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions
The physical properties and phase transitions of thermotropic liquid crystals are highly
sensitive to small changes in chemical structure. However, these changes are challenging to …
sensitive to small changes in chemical structure. However, these changes are challenging to …
Automated parameterization of quantum mechanically derived force fields for soft materials and complex fluids: development and validation
The reliability of molecular dynamics (MD) simulations in predicting macroscopic properties
of complex fluids and soft materials, such as liquid crystals, colloidal suspensions, or …
of complex fluids and soft materials, such as liquid crystals, colloidal suspensions, or …
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields
G Prampolini, L Greff da Silveira… - The Journal of …, 2021 - ACS Publications
De novo design of self-assembled materials hinges upon our ability to relate macroscopic
properties to individual building blocks, thus characterizing in such supramolecular …
properties to individual building blocks, thus characterizing in such supramolecular …