Transition statesĬheck out this video on finding transition states with the Amsterdam Modeling Suite, leveraging DFTB as a quick first method (see also Ziegler-Natta tutorial).
The demo features spin-orbit coupling, TDDFT and the fast transition potential method.įedor Goumans has made a video on calculating XPS spectra with ADF.
SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra (XANES / NEXAFS) with core excitations in ADF. Try for yourself! X-Ray Absorption Spectroscopy, X-ray photoelectron spectroscopy With these features, ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.ĪDF is easy to use with parallel binaries, integrated GUI, and support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite. Density Functional Theory (DFT) calculations are easily prepared and analyzed with our integrated graphical user interface.ĪDF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and Slater Type orbital (STO) all-electron basis sets.
Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity ( catalysis), and spectra of molecules. Hopefully you’ll find this app very useful in any chemistry-related class, and if you are a chemistry instructor, this app is a great tool to show students how to discover periodic trends like the example above.ADF Powerful molecular DFT to understand chemistry You just used your calculator to discover a periodic trend! On closer examination you will find that electronegativity decreases as you move from the top left to the bottom right of the periodic table. You can now view the tables and see that element number 9, Fluorine, has the highest electronegativity, followed by Oxygen, Chlorine, etc. The SortD( command is found by pressing stat. We help you get the most value out of life sciences and other R&D.
This command sorts the second column, electronegativity values, in descending order (highest value first) and keeps the values with their corresponding atomic number values. Software solutions and services for chemistry & biology. While this is nice, it would be more helpful to sort the elements by their electronegativities: :SortD(L2,L1) You can now the view the lists by pressing stat and selecting Edit…. Though you can view them on the main screen, it’s more helpful to place them into tables with the following commands: : LNUM→L1 Exit the application and access the lists by pressing 2nd → stat and scrolling to the bottom. A pop-up message will notify you of the names of the exported lists. The Analytical Chemistry Calculator is a simple yet robust desktop application that can calculate variables for various analytical chemistry techniques. Try selecting Export Properties and choose Electronegativity. Press graph to return the to the table screen and then window to access the options the options menu. You can use the third calculator (from page top) to calculate a dilution or preparation of a stock solution. You can also take data and export it into lists to perform calculations. To get v/v percentage, multiply molarity by molar mass of the substance and divide by 10 times the mass density of the solution. To view the units associated with these properties just press y=. Here you are provided with the following elemental properties: In the pictures below I’ve selected to view Gold.
Once in the list you can press zoom again to sort it alphabetically if you don’t know its atomic number. To view an element’s properties you can either navigate to its square with the arrow keys, or access the list by pressing zoom. You immediately access the color-coded periodic table and can use the arrow keys to navigate to the different elements. To access the table, press apps and scroll down to Periodic. With this powerful tool built right into your calculator, you’ll never have to rummage through your folder, flip to the back of the textbook, or search online to reference a periodic table. Did you know there is a periodic table application in your calculator? It allows you to view every element along with nearly all of their properties, and lets you to export data to manipulate freely.