The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent AdvancesTo Multireference or not to Multireference: That is the Question?Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic SurfacesThe O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT StudyThe Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

Current position:Home > PDF > t

PDF: A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent AdvancesSome recent advances in the area of multi-reference coupled-cluster theory of the state-universal ty
To Multireference or not to Multireference: That is the Question?I present a personal viewpoint on multi-reference coupled-cluster theory, its pros and cons. I also
Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic SurfacesA time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles
The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT StudyThe accurate O-H bond dissociation enthalpies for a series of meta and para substituted phenols (X-C
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative StudyIn this present paper, we have made an attempt to explain the theoretical basis for the empirical ha
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic RadiiA set of theoretical atomic radii corresponding to the principal maximum in the radial distribution
Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-ThionesThree-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 1-ary
Thermodynamic, Structural and Transport Properties of Lennard-Jones Liquid Systems. A Molecular Dynamics Simulations of Liquid Helium, Neon, Methane and NitrogenMolecular dynamics calculations are carried out in order to find the properties of Lennard Jones liq
Total and Local Quadratic Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”. Application to Prediction of Caco-2 Permeability of DrugsThe high interest in the prediction of the intestinal absorption for New Chemical Entities (NCEs) is
Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid DimerAb initio B3LYP/6-311++G** calculations have been carried out for the benzoic acid dimer fo
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 2. The Ionic RadiiThe theoretical method of determination of absolute atomic size, discussed in Int. J. Mol. Sci. 2002
Theoretical Modelling for the Ground State Rotamerisation and Excited State Intramolecular Proton Transfer of 2-(2’-hydroxyphenyl)oxazole, 2-(2’-hydroxyphenyl)imidazole, 2-(2’-hydroxyphenyl)thiazole and Their Benzo AnaloguesTwo series of compounds, one comprising of 2-(2′-hydroxyphenyl)benzoxazole (HBO), 2-(2′-hydroxypheny
The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and EthanaloximeAb initio calculations of the spin-spin coupling constants have been carried out for methan
Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculationscoming soon
The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD ResultsThe spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using den
Theoretical Study of Atomic Hydrogen Diffusion on the Surface of Carbon Nanotubes of Various Diameters and Chiralities
Density functional theory calculations in a basis of plane waves were preformed to determine dif
Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Studies of Various Ether Analogues of Farnesyltransferase Inhibitors
The inhibition of farnesyltransferase (FTase) has been vigorously pursued as a promising target
Topological Descriptors in Modeling Tumor Necrosis Factor alpha Inhibitory Activity of Xanthines, Pteridinediones and Related Compounds
Inhibition of tumor necrosis factor alpha (TNF-α) is an important strategy for the treatme
Theoretical Study on the Inclusion of Allergens with Partially Methylated Crystallized β-Cyclodextrin and Hydroxypropyl β-Cyclodextrin
Several compounds used in fragrance are suspected to be allergens and thus has to be extracted a
Three-Dimensional Molecular Field Analysis of Dihydroindazolocarbazole Analogues of KDR and Tie-2 Receptor Tyrosine Kinase Inhibitors
Angiogenesis, the formation of new blood vessels from pre-existing vessels has been considered a

<<Previous 59 60 61 62 63 64 65 66 67 68 69 Next>>

NEW technical details