Complexes of hydrogen peroxide and DNA phosphate group in quantum chemical calculations
نویسندگان
چکیده
منابع مشابه
High-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
متن کاملhigh-level quantum chemical calculations of ozone-water complexes
the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...
متن کاملHydrogen peroxide and chemical instability
Introduction Conclusions References Tables Figures Back Close Abstract Introduction Conclusions References Tables Figures Back Close Abstract A box model has been used to study the annual cycle in hydrogen peroxide concentrations with the objective of determining whether the observed difference in summer and winter values reflects instability in the underlying photochemistry. The model is run i...
متن کاملThermochemistry of Silicon-Hydrogen Compounds Generalized from Quantum Chemical Calculations
Particulate contamination formed by homogeneous clustering reactions of silicon hydrides within silicon chemical vapor deposition processes is an important source of yield loss during semiconductor processing. On the other hand, intentional synthesis of silicon nanoparticles may be of great interest because of the unique optical and electronic properties of nanostructured silicon. Kinetic model...
متن کاملQuantum Chemical Calculations of EPR Parameters for Transition Metal Complexes
Modern density-functional methods for the calculation of electronic g-tensors have been implementedwithin the framework of the deMon code. All relevant perturbation operators are included. Particular emphasishas been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electronlevel, the computationally inexpensive atomic mean-field approximatio...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Bulletin
سال: 2018
ISSN: 2075-3810,2075-3829
DOI: 10.26565/2075-3810-2018-39-01