# Journal of Molecular Modeling

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-7

_{2}B

_{n}(

*n*= 1–10) clusters were systematically investigated by performing spin-polarized density functional theory calculations. We found that doping B

_{n}clusters with Co significantly changed their structures. Co

_{2}B

_{2}and Co

_{2}B

_{5}had planar and quasi-planar structures, while Co

_{2}B

_{3}and Co

_{2}B

_{7}had bipyramidal structures. Co

_{2}B

_{10}had a tubular structure...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-14

_{x}N

_{y}chemical stoichiometry (x + y = 28). The results reveal at least metastable nanostructures for anionic charge (Q = −1) and doublet state (M = 2); furthermore, a magnetic moment...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-6

*o*-divinylbenzenes by a photoinduced intramolecular oxa-[4 + 2] cycloaddition. The reaction mechanism and chemoselectivity of trans, trans- and cis, trans-substituted ortho-divinylbenzene were studied. Detailed density functional theory calculations show that the reaction system...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-9

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-10

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-15

_{2}is an important process for the environment. Similarly adsorption of CO from the releasing sources is also of major concern today. Whereas the potential of gold and silver clusters is well proven for the catalysis of the above mentioned reaction, the potential of aluminum (Al) clusters remains unexplored. The present study proves that, similar to the transition...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-11

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-10

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-6

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-15

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-7

_{2}X---BrCl(X = H, F, OH, OCH

_{3}and CH

_{3}) complexes have been studied at the MP2/aug-cc-pVTZ level. Analysis of interaction energies shows that the pnicogen-bonded structures are less stable than the corresponding halogen-bonded structures. The pnicogen and halogen bonds were also studied by conceptual DFT reactivity indices. Noncovalent interaction...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-10

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-18

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-9

*π*stacking and hydrogen bonding, surviving in 2-amino-4-nitrophenol. The geometries of

*π*stacking and hydrogen...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-9

*Deinococcus indicus*DR1, the key enzyme, arsenate reductase...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-17

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-11

*N*and MO

*N*

_{2}(M = Fe, Co, Ni;

*N*= Li, Na) and their corresponding cations MO

*N*

^{+}and MO

*N*

_{2}

^{+}are predicted using density functional theory (B3LYP) with the 6-311 + G(d) basis set. Ab initio calculations carried out at the CCSD(T)/6-311 + G(3df) level of theory reveal that the ionization potentials (IPs) of the oxides MO decrease...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-10

_{2}, (H

_{2}CO

_{3})

_{2}, helps to explain the existence of this acid as a stable species, different to a simple sum between carbon dioxide and water. Five distinct, well characterized types of intermolecular interactions contribute to the stabilization of the dimers, namely, C=O⋯H–O, H–O⋯H–O, C=O⋯C=O, C=O⋯O–H, and C–O⋯O–H. In many cases, the stabilizing hydrogen bonds are of at least...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-7

*K*

_{a}values. For a proper understanding of the behaviors of these compounds, it is important to have a theoretical means for estimating their acidities. Here we present a quantum-chemical...

Journal of Molecular Modeling > 2019 > 25 > 1 > 1-10