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Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica. Quantum-chemical modelling of modified semiempirical AM1 and PM3 methods has been performed for a series of superclusters simulating
Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica of modified semiempirical AM I and PM3 methods has been performed for a series of superclusters simulating
Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling of modified semiempirical AM 1 and PM3 methods has been performed for a series of superclusters simulating
Carnosine conformersA semiempirical quantum chemical method PM3 was used to calculate the geometry and energy
NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basisA parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified
Virtual vibrational spectrometer for sp2 carbon clusters. 2. Fullerene C60 and its isomers is provided by a virtual vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree
Virtual Vibrational Spectrometry of Stable Radicals—Necklaced Graphene Molecules-formed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Har
Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone were studied by the semiempirical quantum-chemical methods MNDO, AM1, and PM3. The CH form prevails
Broken symmetry approach and chemical susceptibility of carbon nanotubesBroken symmetry unrestricted Hartree-Fock approximation
Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone were studied by the semiempirical quantum-chemical methods MNDO, AM1, and PM3. The CH form prevails
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