Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensorsMagnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2Modeling of the Hydration Shell of Uracil and ThymineMolecular Approach to the Nyctinastic Movement of the Plant Controlled by a Biological ClockMaximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements

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Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensorsThis paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full
Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound
Modeling of the Hydration Shell of Uracil and ThymineThe molecular geometry of complexes of uracil and thymine with 11 water molecules was calculated usi
Molecular Approach to the Nyctinastic Movement of the Plant Controlled by a Biological ClockMost leguminous plants close their leaves in the evening, as if to sleep, and open them early in the
Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from ElementsThe enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descr
Methyl Parathion Masks Withdrawal from Physical Dependence on MorphineThe cholinergic system has been proposed to participate in the development of dependence on opioids.
Mercury Induces Cytotoxicity and Transcriptionally Activates Stress Genes in Human Liver Carcinoma (HepG2) CellsMercury is a non-essential element that exhibits a high degree of toxicity to humans and animals. Ex
Multi-state Multireference Rayleigh–Schr?dinger Perturbation Theory for Mixed Electronic States: Second and Third OrderThe formalism for multi-state multireference configuration-based Rayleigh-Schr?dinger perturbation t
Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave FunctionsA new approach to the many-electron correlation problem, termed the method of moments of coupled-clu
Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-StatesQuantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets
Model, First-Principle Calculation of Ammonia Dissociation on Si(100) Surface. Importance of Proton TunnelingThe dissociation of an ammonia molecule on a cluster of Si atoms simulating the 100 silicon crystal
Meiotic and Mitotic Phenotypes Conferred by the blm1-1 Mutation in Saccharomyces cerevisiae and MSH4 Suppression of the Bleomycin HypersusceptibilityOxidative damage can lead to a number of diseases, and can be fatal. The blm1-1 mutation of
Monty Kier and the Origin of the Pharmacophore Concept
The historical evolution of the concept of a pharmacophore is presented, from its initial articu
Modeling Artemisinin Derivatives with Potent Activity against P. falciparum Malaria with Ab Initio and PLS Methods
Artemisinin (Qinghaosu) is a sesquiterpene containing the 1,2,4-trioxane-ring system and it has
Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3) and Ammonia (NH3) Donor-Acceptor ComplexThe formation of the F₃B–NH₃ supermolecule by chemical interaction of its frag
Molecular Dynamics Simulations of the O-glycosylated 21-residue MUC1 PeptidesThe conformational propensities of the 21-residue peptide and its Oglycosylated analogs were studied
Molecular Similarity of MDR InhibitorsThe molecular similarity of multidrug resistance (MDR) inhibitors was evaluated using the point cent
Marvin Charton - Correlation Analyst Par ExcellenceSince the late 1950s Marvin Charton, physical organic chemist, of Pratt Institute, Brooklyn, New Yor
Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)The effects of adsorption on the graphite(0001) surface on the nonplanar dis-tortions of nickel(II)o
Measurement of Antioxidant Activity of Wine Catechins, Procyanidins, Anthocyanins and PyranoanthocyaninsNowadays, there is considerable interest in finding out about antioxidants thatare consumed in the h

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