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Oxidized single-walled carbon nanotubes and nanocones: a DFT study
Carbon nanotubes and nanocones functionalized with polar organic groups can be better dispersed in polar biological fluids, such as the blood stream and, thus, have been considered as promising drugExpand
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The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models
Abstract The present Letter describes a systematic analysis of the solvent effect on the hydrolysis process of an important cisplatin analogue ( cis -DEP). Self-consistent reaction field continuumExpand
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Singlet-Triplet Gap, and the Electronic and Vibrational Spectra of Chlorophenylcarbene: A Combined Theoretical and Experimental Study
Minimum energy structures of singlet and triplet chlorophenylcarbene, a prototypical carbene, were computed. The singlet−triplet energy separation was predicted to be 7.84 and 7.70 kcal/mol at theExpand
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The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin
TLDR
In this article, we conducted an extensive ab initio study on the importance of the level of theory and the basis set for theoretical predictions of the structure and reactivity of cisplatin [cis‐diamminedichloroplatinum(II) (cDDP)]. Expand
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Theoretical Study of the a-Cyclodextrin Dimer
The molecular structure, stabilization energy, and thermodynamic properties of the plausible modes of the interaction for the three possible alpha-cyclodextrin (alpha-CD) dimers (head-to-head,Expand
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Reaction Paths for Aqueous Decomposition of CCl2
The potential energy surface (PES) for the H2O + CCl2 reaction was investigated at the ab initio SCF and MP2 levels of theory, employing the DZP basis set, in order to determine the mechanism ofExpand
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Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study
Abstract A sequential Monte Carlo/Quantum Mechanics approach was used to investigate the solvent effects on d → d transition of the Ni 2+ ion in aqueous and ammonia solutions. A set of Lennard-JonesExpand
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On the isomerization of β-pinene: a theoretical study
Abstract The β-pinene → α-pinene isomerization reaction was investigated at the HF, MP2 and MP4(SDQ) levels of theory, using the 6-31G, 6-31G(d), 6-31+G(d) and 6-311++G(d,p) basis set. The analysisExpand
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Theoretical study of oxocarbons: structure and vibrational spectrum of the D6h and C2 forms of the rhodizonate ion
Abstract The molecular properties of the rhodizonate ion in the D6h planar and C2 non-planar forms were calculated in gas phase at distinct ab initio levels of theory. The C2 structure was found toExpand
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2 First Principles Prediction of Thermodynamic Properties
Hélio F. Dos Santos and Wagner B. De Almeida NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE Universidade Federal de Juiz de Fora (UFJF), Campus Universitário Martelos,Expand
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