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- Publications
- Influence
Group-contribution based estimation of pure component properties
- J. Marrero, R. Gani
- Chemistry
- 1 July 2001
A new method for the estimation of properties of pure organic compounds is presented. Estimation is performed at three levels. The primary level uses contributions from simple groups that allow… Expand
New group contribution method for estimating properties of pure compounds
- L. Constantinou, R. Gani
- Chemistry
- 1 October 1994
A new group contribution method for the estimation of properties of pure organic compounds is presented. Estimation is performed at two levels: the basic level uses contributions from first-order… Expand
Chemical product design: challenges and opportunities
- R. Gani
- Engineering, Computer Science
- Comput. Chem. Eng.
- 15 November 2004
TLDR
Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility
- J. Marrero, R. Gani
- Chemistry
- 14 November 2002
New methods for the estimation of the octanol/water partition coefficient (Kow) and aqueous solubility (Ws) at ambient temperature are presented. The property values are estimated by using a… Expand
A New Decomposition-Based Computer-Aided Molecular/Mixture Design Methodology for the Design of Optimal Solvents and Solvent Mixtures
- A. Karunanithi, L. Achenie, R. Gani
- Computer Science
- 20 May 2005
TLDR
Combined Group-Contribution and Atom Connectivity Index-Based Methods for Estimation of Surface Tension and Viscosity
- Elisa Conte, Ana Martinho, H. Matos, R. Gani
- Chemistry
- 25 September 2008
New methods for estimation of surface tension and viscosity of pure component organic chemicals are presented. The surface tension is estimated at 298 K while the viscosity is estimated at 300 K. For… Expand
A multi-step and multi-level approach for computer aided molecular design
TLDR
Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis
- A. Hukkerikar, Bent Sarup, A. T. Kate, J. Abildskov, G. Sin, R. Gani
- Chemistry
- 15 May 2012
Abstract The aim of this work is to present revised and improved model parameters for group-contribution + (GC + ) models (combined group-contribution (GC) method and atom connectivity index (CI)… Expand
A group contribution approach to computer‐aided molecular design
- R. Gani, Bjarne Nielsen, A. Fredenslund
- Chemistry
- 1 September 1991
A flexible and structured methodology for the computer-aided molecular design (CAMD) by the group contribution approach is presented. The proposed CAMD algorithm takes the following four steps: 1.… Expand
Estimation of the acentric factor and the liquid molar volume at 298 K using a new group contribution method
- L. Constantinou, R. Gani, J. O'Connell
- Chemistry
- 16 January 1995
Abstract The method of Constantinou and Gani [Constantinou, L. and Gani, R., 1994. A new group contribution method for the estimation of properties of pure compounds. AIChE J., 40(10): 1697–1710] is… Expand