Toroidal Fullerenes from Square Tiled ToriToxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles: A DFT ApproachTheoretical Study of Alkali Metals Interactions with Thymine Tautomers: Comparison and AnalysisTheoretical Study of Hydrogen-Bonded Network and Proton Transfer in the Active Site of Reduced Cytochrome c OxidaseTraction, Trypsin, and Tensegrity

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Toroidal Fullerenes from Square Tiled Tori
Novel carbon allotropes, with finite molecular structure, including spherical (classical) fuller
Toxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles: A DFT Approach
Chemical reactivity descriptors based on density functional theory are useful in analyzing the t
Theoretical Study of Alkali Metals Interactions with Thymine Tautomers: Comparison and Analysis
The interaction of alkali metal with thymine is an interesting target of studies in connection w
Theoretical Study of Hydrogen-Bonded Network and Proton Transfer in the Active Site of Reduced Cytochrome c Oxidase
There are many proposals of reaction mechanisms of O₂-reduction catalyzed by cytochro
Traction, Trypsin, and Tensegrity
Cells exert traction on their substrates. These mechanical stresses are crucial in cell contract
Three-Dimensional Molecular Field Analyses of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella
In drug discovery, it is common to have measured activity data for a set of compounds acting upo
Three Dimensional Receptor Surface Model of Octopaminergic Agonists for the Locust Neuronal Octopamine Receptor
In drug discovery, it is common to have measured activity data for a set of compounds acting upo
The Solvent Boundary Potential: A New Approach for Computer Simulation of Large Systems
The paper presents the theoretical framework for the development of a new solvent boundary metho
Theoretical Study on Photoinduced Color Change and Charge Transfer of Methylviologen
Methylviologen dication is easily reduced to a monocation radical, and turned to be blue, formin
Theoretical study of interaction between adenine and M+ (M = Li, Na, K, Rb, Cs) and M2+ (M = Mg, Ca, Sr, Ba)
The interaction of alkali and alkaline earth metals with adenine is an interesting target of stu
TOPS-MODE and DRAGON Descriptors in QSAR. 1. Skin Permeation
The TOPological Sub-Structural MOlecular DEsign (TOPS-MODE) approach has been applied to the stu
The Interaction of Simple Adsorbates with TiNi Surfaces
We present an ab initio investigation of the surface electronic structure of B2-TiNi (001
The Influence of Sequence Variability and Dimerization on Mannose Binding in Monocot Mannose Binding Lectins
A model of the lectin from Aloe arborescens was built by homology modeling. Docking studi
The Effects of Substituents and Solvents on the Conformation of Benzophenones
Natural and synthetic benzophenones are compounds of great scientific and applied interest due t
The Branching Number of a Molecular Graph
Based on the structure information of the mathematical characteristics of the degree distributio
Topological Aspects Beyond the Hückel Theory
Starting from a problem of the density of states of carbon atoms, the extension of Sachs theorem
Tautomerism and Non-planarity of the Amino Group in 4(7)-Aminobenzimidazole: A Theoretical and Matrix-isolation FT-IR Study
The tautomeric equilibrium 4-NH₂-benzimidazole ↔ 7-NH₂-benzimidazole
Trans-Cis Isomerization of Protonated Schiff Base of Retinal at the Ground and Triplet States: A Hybrid DFT Study
Trans-cis isomerization is one of the important phenomena in the human retinal vis
The Infrared and Raman Spectroscopic Signals of HF, HCl, HBr and HI
The infrared and Raman spectra of HF, HCl, HBr and HI have been calculated at SCF, DFT and MP2 l
Thermochemistry of Organic and Heteroorganic Species. Part XVI. Application of IR Spectra of Unsaturated Aliphatic Molecules to the Thermochemistry of Vinylic and Allylic Free Radicals
The application of IR-spectroscopy supplemented by method of isodesmic (formal) reactions which

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