Computational quantum chemistry provides fundamental chemical and physical insights into solvated reaction mechanisms across many areas of chemistry, especially in homogeneous heterogeneous renewable energy catalysis. Such reactions may depend on explicit interactions with ions solvent molecules that are nontrivial to characterize. Rigorously modeling effects molecular dynamics usually brings s...

Intra- and inter-molecular interactions were studied in 2,3-dichloro-5,8-dihydroxy-1,4-naphthoquinone 1,4-dihydroxy-anthraquinone to shed more light on the molecular assembly phenomena. The electronic ground excited states features of compounds investigated find structure-property dependencies. theoretical study was carried out basis Density Functional Theory (DFT), its Time-Dependent (TD-DFT) ...

In this theoretical research work, the fracture characteristics of graphene-modified polymer nanocomposites were studied. A three-dimensional representative volume element-based multiscale model was developed in a finite element environment. Graphene sheets were modeled in an atomistic state, whereas the polymer matrix was modeled as a continuum. Van der Waals interactions between the matrix an...

Novel photosynthetic reaction center model compounds of the type donor2 -donor1 -acceptor, composed of phenothiazine, BF2 -chelated dipyrromethene (BODIPY), and fullerene, respectively, have been newly synthesized using multistep synthetic methods. X-ray structures of three of the phenothiazine-BODIPY intermediate compounds have been solved to visualize the substitution effect caused by the phe...

The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many different types of interactions, but it also possesses clear connections to experimental observables, such as vibrational Stark effects. We calculate here the electric fields experienced by a vibrational...

We formulate a continuum model to study the low-energy electronic structure of heterostructures formed by graphene on a strong three-dimensional topological insulator (TI) for the cases of both commensurate and incommensurate stacking. The incommensurability can be due to a twist angle between graphene and the TI surface or a lattice mismatch between the two systems. We find that the proximity ...

The P—S bond cleavage process in the hydroperoxidolysis of a model system for the nerve agent VX was studied using ab initio and semiempirical molecular orbital methods. Aqueous solvation effects were included through single-point calculations using the semiempirical SM5.2PD/A continuum solvation model and geometries optimized at the HF/MIDI! level of theory. The predominant pathway for P—S bon...

Coenzyme B12 (AdoCbl) is one of the most biologically active forms of vitamin B12, and continues to be a topic of active research interest. The mechanism of Co-C bond cleavage in AdoCbl, and the corresponding enzymatic reactions are however, not well understood at the molecular level. In this work, time-dependent density functional theory (TD-DFT) has been applied to investigate the photodissoc...