About

Log in?

DTU users get better search results including licensed content and discounts on order fees.

Anyone can log in and get personalized features such as favorites, tags and feeds.

Log in as DTU user Log in as non-DTU user No thanks

DTU Findit
Boolean: (bicycle AND helmet) OR (head AND protection) (always group AND in parenthesis)
Title: title:(climate change)
Author: author:("bohr niels" OR "bohr n") (avoid only full first name)
Phrase: "water pump control" (does not work with wildcards)
Wildcards: wom?n pharm*

More help on how to search

Flexible matching

About search syntax

Search syntax Advanced
Close advanced
{{problem}}
By field Using AND/OR By author
This tool can help you build boolean queries suitable for doing a broad search for different synonyms or spellings of each word. Start via the drop-down below or just start typing in the search field.
{{ row.typeTitle }}: ( )

Since our index often lack the full first name of people it can be difficult to correctly search by author.

Fill in the fields and let us help you build a good query:

If you need to find everything possible, consider only searching by last name.

Use "Starting year" to ignore publications out of year range.

More...

Journal article

Generic Mathematical Programming Formulation and Solution for Computer-Aided Molecular Design

By Zhang, Lei1,2; Cignitti, Stefano1,2; Gani, Rafiqul1,2

From

Department of Chemical and Biochemical Engineering, Technical University of Denmark1

CAPEC-PROCESS, Department of Chemical and Biochemical Engineering, Technical University of Denmark2

This short communication presents a generic mathematical programming formulation for Computer-Aided Molecular Design (CAMD). A given CAMD problem, based on target properties, is formulated as a Mixed Integer Linear/Non-Linear Program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation.

It is shown that various CAMD problems can be formulated and solved through this model.

Language: English
Year: 2015
Pages: 79-84
ISSN: 18734375 and 00981354
Types: Journal article
DOI: 10.1016/j.compchemeng.2015.04.022
ORCIDs: 0000-0001-7503-035X , 0000-0002-6719-9283 and Zhang, Lei
Keywords

CAMD Chemical structure Group contribution MILP/MINLP Molecular design

DTU users get better search results including licensed content and discounts on order fees.

Log in as DTU user

Access

Analysis