Molecular modeling for the design of novel performance chemicals and materials. (2012)

• Record Type: Book
• Further Information: Note: [edited by] Beena Rai.
• Other Names: Rai, Beena
• Contents: Ch. 1. Basic concepts in molecular modeling / Beena Rai -- ch. 2. Rational design of selective industrial performance chemicals based on molecular modeling computations / Beena Rai and Pradip -- ch. 3. Molecular modeling of mineral surface reactions in flotation / K. Hanumantha Rao, T.K. Kundu, and S.C. Parker -- ch. 4. Molecular dynamics simulation analysis of solutions and surfaces in nonsulfide flotation systems / Hao Du [and others] -- ch. 5. Application of molecular modeling in pharmaceutical crystallization and formulation / Sendhil K. Poornachary, Pui Shan Chow, and Reginald B.H. Tan -- ch. 6. Studies on the microstructure in water-surfactant systems using atomistic and mesoscale simulations / K. Ganapathy Ayappa and Foram M. Thakkar -- ch. 7. Molecular simulation of wetting transitions on novel materials / Sandip Khan and Jayant K. Singh -- ch. 8. Molecular modeling of capillary condensation in porous materials / Sudhir K. Singh and Jayant K. Singh -- ch. 9. Solid-liquid phase transition under confinement / Sang Kyu Kwak and Jayant K. Singh -- ch. 10. Computing transport in materials / Mario Pinto, Venkata Gopala Rao Palla, and Ajay Nandgaonkar -- ch. 11. Simulation of crystals with chemical disorder at lattice sites / Ricardo Grau-Crespo and Umesh V. Waghmare -- ch. 12. Design of compound semiconductor alloys using molecular simulations / Jhumpa Adhikari -- ch. 13. Structural properties of cement clinker compound by first principles calculations / Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe -- ch. 14. First principles modeling of the atomic and electronic properties of palladium clusters adsorbed on TiO2 rutile (110) surfaces / Palanichamy Murugan, Vijay Kumar, and Yoshiyuki Kawazoe.
• Publisher Details: Boca Raton : CRC Press
• Publication Date: 2012
• Extent: 1 online resource
• Subjects: 539/.6011; Molecules -- Models; Drugs -- Design; Molecular pharmacology; Drugs -- Design; Molecular pharmacology; Molecules -- Models; SCIENCE -- Chemistry -- Physical & Theoretical; SCIENCE -- Solid State Physics; TECHNOLOGY & ENGINEERING -- Material Science; SCIENCE -- Chemistry -- Physical & Theoretical; SCIENCE -- Solid State Physics; TECHNOLOGY & ENGINEERING -- Material Science; SCIENCE -- Physics -- Atomic & Molecular; Drugs -- Design; Molecular pharmacology; Molecules -- Models; Electronic books
• Languages: English
• ISBNs: 9781439840795; 1439840792; 9781280122033
• Related ISBNs: 128012203X; 9781439840788; 1439840784
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.