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A QSAR Approach to Physico-Chemical Data for Organophosphates with Special Focus on Known and Potential Nerve Agents
Nerve agents like Sarin, Tabun, Soman, VX, Amiton etc. are highly toxic organophosphates (OPs)
Avoided Curves Crossings of the Rydberg [(AHa+)(e-)Rydberg] (a = 2-4) Radical
Potential energy curves of the ground and low lying excited states for the dissociation of the R
Adsorption Models of Bipyrazine on Silver Colloidal Nanoparticles: A Computational Study
The Surface Enhanced Raman Scattering (SERS) spectra of bipyrazine (BPZ) adsorbed on silver coll
Analysis of the Sequence KWKWK…K in the KcsA Protein Channel using Molecular Dynamics Simulations
In this paper we analyze the electrostatic interactions in the open and closed states of the Kcs
A Lattice-Theoretical Shape Concept
This report is on the lattice-theoretical characterization of the 'shape' of topological sets. T
A Density Functional and Molecular Orbital Study of the Methylamine Conformers
The physical process of the conformational isomerism of methylamine, H
3
C-NH
2
Adamantanol Inclusion in Fluorescent β-cyclodextrin Derivatives. Theoretical Study by Molecular Mechanics and Quantum Semi-empirical Methods
The more stable conformers of fluorescent β-CDs
1a-e
have been established by MM3, A
Artificial Immune Systems in Drug Design: Recognition of P-Glycoprotein Substrates with AIRS (Artificial Immune Recognition System)
Artificial immune systems (AIS) represent a new class of machine learning procedures that simul
Artificial Immune System Prediction of the Human Intestinal Absorption of Drugs with AIRS (Artificial Immune Recognition System)
Artificial immune systems (AIS) are machine learning procedures inspired by the structure and fu
Artificial Immune System Classification of Drug-induced Torsade de Pointes with AIRS (Artificial Immune Recognition System)
Artificial immune systems (AIS) represent a family of machine learning algorithms that use immun
Ab initio Investigation of the Substituant Effect of the Alane Complexes
The binding interactions between an electron pair donor (Lewis base) and an electron pair accept
Application of a Fragment-based Model to the Prediction of the Genotoxicity of Aromatic Amines
Aromatic amines are well known mutagenic compounds, and their toxic effects have been thoroughly
A New Formulation for the Herman-Wallis Coefficients for Infrared Transitions of A Diatomic Molecule
The problem of the radial matrix elements in the infrared transition
vJ
↔
v'J'
A New Aspect in the Computational Nanomaterial Science: Odd Electrons in Molecular Chemistry, Surface Science, and Solid State Magnetism
A particular aspect of nanomaterial science concerns a common essence joining topics that seem a
An Efficient Method for Computing NMR Spectral Densities Involving Kohlrausch/Williams-Watts Decay Function
The relaxation behavior of dielectrics in time dependent external electric and magnetic fields p
A Topology-Based Primary Search for Quasi-Linear Conjugated Organics with Large Ground-To-Excited State Change in Dipole Moment
A pronounced change in molecular dipole moment on excitation is the necessary prerequisite for a
A Theoretical Study of Structures and Unimolecular Decomposition Pathways of Pyruvic Acid
Pyruvic acid occurs naturally in the body and is the end product of the metabolism of sugar and
A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model
The long-held “shielding cone” model of the through-space NMR shielding effect of a carbon-carbon do
A First-Principles Study of the Ag/a-Al2O3(0001) Interface
Ab initio
simulations of the Ag/a-Al
2
O
3
(0001) interface have been per
A First Principles Density Functional Study of Au Deposition on TiN (001) Surface
The structure and local electron properties of Au atoms deposited on the TiN (001) surface has been
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COMPARISON OF MECHANICAL PROPERTIES AND STRUCTURAL CHANGES OF CONTINUOUS BASALT AND GLASS FIBRES AT ELEVATED TEMPERATURES
Water-induced and Co-filling kontrol inducedferromagnetism in Rb2Ni3S4
Microstructure Evolution and Electrical Properties of Ba2NaNb5O15 and BaTiO3 Composites
EFFECTIVE ELASTIC PROPERTIES OF ALUMINA-ZIRCONIA COMPOSITECERAMICS - PART 4. TENSILE MODULUS OF POROUS ALUMINA AND ZIRCONIA
EFFECTIVE ELASTIC PROPERTIES OF ALUMINA-ZIRCONIA COMPOSITECERAMICS - PART 1. RATIONAL CONTINUUM THEORY OF LINEAR ELASTICITY
Q-SPECIES IN ALKALI-DISILICATE GLASSES
CRYSTALLIZATION CHARACTERISTICS OF ALKALI-IRON GERMANATECONTAINING SILICATE GLASSES
INFLUENCE OF ZIRCONIA CeO2 LATTICE STABILIZINGAGENT ON BIOGLAZE COATING
THE INFLUENCE OF SIMULATED BODY FLUID COMPOSITION ONCARBONATED HYDROXYAPATITE FORMATION
PREDICTION OF HEAT CAPACITIES OF SOLID BINARY OXIDES FROMGROUP CONTRIBUTION METHOD
SPINEL CRYSTAL DISTRIBUTION AND SETTLING IN A HIGH-LEVELWASTE MELTER WORKING AS A PERFECT MIXER
NATURAL CORROSION OF OLD POTASH GLASS COLOURED WITHURANIUM COMPOUNDS
STABILIZING THE HIGH-TEMPERATURE PROPERTIES OF GYPSUM-FREEPORTLAND CEMENT BY Al2O3 ADDITIONS
MICROSTRUCTURAL EFFECTS ON THE LUMINESCENCE INTENSITY OFPr3+-doped CaTiO3
ELECTRICAL AND DIELECTRIC PROPERTIES OF TeO2 -ZnO GLASSES
KINETICS OF HYDRATION OF MAGNESIUM OXIDE IN AQUEOUS SUSPENSION, PART 1 - METHOD OF MEASUREMENT AND EVALUATION OF EXPERIMENTAL DATA
MODEL OF ELECTRIC CONDUCTIVITY OF THICK-FILM RESISTORS, PART 4 - VOLTAGE DEPENDENCE OF RESISTIVITY
WETNESS EFFECT ON EPR Cu(II) SPIN LABEL IN HEAT TREATED SILICA XEROGELS
UNSTEADY NUMERICAL SIMULATION OF CIRCULATION AND HEAT TRANSFER IN A GLASS MELTING TANK
ZIRCONIA BASED ORGANIC PRECURSOR INFILTRATION AS A METHOD FOR PREPARATION OF ZTA CERAMICS, PART 1 - INFILTRATION
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