Computational approaches towards crystal engineering in molecular crystals

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Computational Approaches in Metabolic Engineering

Metabolic engineering involves the adjustment of metabolic and regulatory processes to improve desired cellular behaviors, such as the production of proteins and chemicals. Since cellular metabolic and regulatory networks are often large and complex, the construction and analysis of computational models of these networks can be useful for identifying current network states and evaluating the ef...

متن کامل

Crystal Engineering Studies: polymorphs and co-crystals

We review the key topics of one of the areas with the biggest impact of the last years in the chemical and pharmaceutical industry that is Crystal Engineering. The relevance of polymorphs and co-crystals from different points of view is been highlighted and broadly illustrated by means of several recent examples of studies carried out in this field. In addition, the most suitable instrumental t...

متن کامل

COMPUTATIONAL ENUMERATION OF POINT DEFECT CLUSTERS IN DOUBLE- LATTICE CRYSTALS

The cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [I, 2]. Point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. The method of representation matrices is extended to make it applicable to represent and enumerate ...

متن کامل

Engineering molecular crystals with abnormally weak cohesion.

Adding astutely placed methyl groups to hexaphenylbenzene increases molecular weight but simultaneously weakens key C-H···π interactions, thereby leading to decreased enthalpies of sublimation and showing that materials with abnormally weak cohesion can be made by identifying and then obstructing interactions that help control association.

متن کامل

Computational Molecular Engineering as an Emerging Technology in Process Engineering

The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline of Computational Molecular Engineering (CME) which makes basic research in soft matter physics fruitful for industrial applications. Within the coming decad...

متن کامل

ذخیره 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: Acta Crystallographica Section A Foundations and Advances

سال: 2014

ISSN: 2053-2733

DOI: 10.1107/s2053273314093577