THEORETICAL SOLVATION MODELS: AB INITIO STUDY OF MOLECULAR AGGREGATION
نویسندگان
چکیده
منابع مشابه
Ab initio molecular dynamics simulations of Aluminum solvation
The solvation of Al3+ and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate Al(H2O) 3+ 6 ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of Al(H2O) 3+ 6 was...
متن کاملAb-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
متن کاملA theoretical study of benzaldehyde derivatives as tyrosinase inhibitors using Ab initio calculated NQCC parameters
Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors. To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...
متن کاملAb initio molecular dynamics.
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
متن کاملElectronic Structure of Sc @ Ca : An ab Initio Theoretical Study
We have studied the electronic structure of Sc@ Cm at the self-consistent-field HartreeFock (SCF-HF) level of theory employing a double-zeta (DZ) basis set. Binding energies have also been calculated employing a hybrid of H F and density functional theory (herein denoted as HF-BLYP). Several electronic states in Cs, and C3, symmetry were considered. A double-minimum configuration is found for t...
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: Computational Methods in Science and Technology
سال: 1998
ISSN: 1505-0602
DOI: 10.12921/cmst.1998.04.01.25-33