• Publications
  • Influence
Molecular van der Waals space and topological indices from the distance matrix.
A comparative study of 36 molecular descriptors derived from the topological distance matrix and van der Waals space is carried out within this paper. They are partitioned into 16 generalizedExpand
  • 14
  • 1
  • PDF
ON THE STRUCTURE-DEPENDENCE OF THE LARGEST EIGENVALUE OF THE DISTANCE MATRIX OF AN ALKANE
The distance matrix of an alkane has a unique positive eigenvalue 1\., which has recently been applied as a topological index and used for ordering alkane isomers with respect to their branching andExpand
  • 45
  • 1
  • PDF
Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin
A theoretical study regarding the evaluation of the antioxidant character of three of the most wide-spread anthocyanidins (cyanidin, delphinidin and malvidin) was carried out at ab initio level.Expand
  • 15
  • 1
Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method
Molecular modeling and MTD methods are useful tools to assess both qualitative(SAR) and quantitative (QSAR) chemical structure-biological activity relationships. TheExpand
  • 14
  • 1
  • PDF
Synthesis and characterization of ammonium phosphate fertilizers with boron
The concentration of boron, an essential micronutrient for plants, pre- sents a narrow range between deficiency and toxicity. In order to provide the boron requirement for plants, and to avoidExpand
  • 17
  • 1
  • PDF
Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors
  • 113
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR). IV. ANALYSIS OF THE TOXICITY OF ALIPHATIC ESTERS BY MEANS OF WEIGHTED HOLISTIC INVARIANT MOLECULAR (WHIM) DESCRIPTORS
This work presents a study of the toxicity of aliphatic esters on the Tetrahymena Pyriformis ciliate protozoan using the Weighted Holistic Invariant Molecular (WHIM) descriptors. The best QSARExpand
  • 7
  • PDF
A DFT Study on the Stability and Aromaticity of Heterobenzenes Containing Group 15 Elements
The stability and aromaticity of 36 heterobenzenes containing group 15 elements were evaluated at the B3LYP/6-311+G(d,p) level of theory. Stability evaluation was performed based on the enthalpies ofExpand
  • 8
Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices
TLDR
Eigenvectors corresponding to the lowest eigenvalue of adjacency and distance matrices are used to generate new real-number local vertex invariants (LOVIs), by applying a Schultz-type algorithm. Expand
  • 7
Catalytic enhancement of hydrogen evolution reaction on copper in the presence of benzylamine
Abstract Benzylamine catalytic effect on the cathodic hydrogen evolution in acid aqueous solution has been studied on copper electrode. Experimental results obtained by voltammetric techniquesExpand
  • 42
  • PDF