Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation TheoryState-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular ApplicationsState Selective Equation of Motion Coupled Cluster Theory: Some Preliminary ResultsSingle Electron Capture in Slow Collisions of Doubly Charged Ions with Dinuclear MoleculesStudies of Electron Capture by Multiply Charged Ions from Molecules using Translational Energy Spectroscopy

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Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation TheoryA theory for the calculation of self-energy corrections to the nuclear magnetic parameters is given
State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular ApplicationsWe present in this paper two new versions of Rayleigh-Schr¨odinger (RS) and the Brillouin-Wigner (BW
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary ResultsA multireference variant of coupled cluster theory is described that applies to systems that can qua
Single Electron Capture in Slow Collisions of Doubly Charged Ions with Dinuclear MoleculesWe have performed translational-spectroscopical measurements on single electron capture (SEC) by imp
Studies of Electron Capture by Multiply Charged Ions from Molecules using Translational Energy SpectroscopyThe development of experimental ion-trap techniques provides the opportunity to compare directly the
Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systemsWe compare two recently proposed methods for the characterization of phase transitions in small syst
Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base PairsThe structure of two isomeric stacked dimers of Watson-Crick 9-methyladenine-1-methylthymine pairs w
Structure, Stability and Interaction Studies on Nucleotide Analogue SystemsMost of the biological molecules have a good interaction with water molecules. The hydrogen bonding
Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular SystemsThe population analysis of the hydrogen bond atoms was analyzed within the different basis sets for
Specific Features of Intramolecular Proton Transfer Reaction in Schiff BasesThe differences between the intramolecular proton transfer in Mannich and Schiff bases are discussed
Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsQuantitative Structure-Activity Relationships based on molecular descriptors calculated with Correla
Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM ApproachWe present an extension of the Polarizable Continuum Model (PCM) to the calculation of solvent effec
Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in AcetaldehydeThe known solvent dependence of ¹J(C_c,H_f) and ²J(C₁
Support Vector Machines QSAR for the Toxicity of Organic Chemicals to Chlorella vulgaris with SVM Parameters Optimized with Simplex
The key to a successful application of support vector machines (SVM) is to selecte proper parame
Search for Structural Requirements of 2-Phenylimidazo[1,2-α]pyridineacetamide Analogs to Improve Affinity and Selectivity towards Central and/or Peripheral Benzodiazepine Receptors
Central benzodiazepine receptors (CBRs) and peripheral benzodiazepine receptors (PBRs) are benzo
Similarity Analysis of DNA Sequences based on the LZ Complexity
Almost all methods for similarity analysis and phylogenetic inference are usually based on the m
State Selective Electron Capture in the Collision of S3+ Ions in Atomic Hydrogen and HeliumA full theoretical treatment including an ab-initio molecular calculation of the potential energy cu
Scalar Relativistic Study of the Structure of Rhodium AcetateRhodium acetate, related rhodium carboxylates, and rhodium amide complexes are powerful catalysts fo
Structure, Stability and Interaction Studies on Schiff Base Analogue SystemsAb initio and density functional theory methods have been applied to study the molecular structure a
Study of Polymorph Prediction For L-Ascorbic AcidPossible polymorphs of L-ascorbic acid were investigated, considering eight space groups and assumin

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