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The Frozen Density | Christoph Jacob's Thoughts on Theoretical ChemistryChristoph Jacob's Thoughts on Theoretical Chemistry
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The Frozen Density | Christoph Jacob's Thoughts on Theoretical Chemistry | blog.christophjacob.eu Reviews
https://blog.christophjacob.eu
Christoph Jacob's Thoughts on Theoretical Chemistry
blog.christophjacob.eu
How Open are Commercial Scientific Software Packages? | The Frozen Density
https://blog.christophjacob.eu/2015/07/18/how-open-are-commercial-scientific-software-packages/comment-page-1
How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. Intermediate models (free, but...
Is Theoretical Chemistry Really a Dead End? | The Frozen Density
https://blog.christophjacob.eu/2014/01/12/is-theoretical-chemistry-really-a-dead-end/comment-page-1
Is Theoretical Chemistry Really a Dead End? January 12, 2014. It took me some time, but now I want to write my first “real” blog post. As I already announced, I wanted to write a response to Mario’s blog post. I will start with the second point: Is computational and theoretical chemistry really only routine work nowadays? Is our field just becoming a service branch of chemistry? So, if routine work is to be avoided, what is there left to do? On Mario’s blog. I do not want to elaborate on the sp...And in ...
Impressum | The Frozen Density
https://blog.christophjacob.eu/impressum
Angaben gemäß 5 TMG:. Soweit nicht anders gekennzeichnet stehen die hier veröffentlichten Bilder und Texte unter der Creative-Commons-Lizenz. Namensnennung – Keine kommerzielle Nutzung – Keine Bearbeitung (CC-BY-NC-ND 3.0). Die vollständige Lizenzerklärung finden Sie hier. If not otherwise specified, all pictures and text are made available under the Creative Commons. Attribution – NonCommercial – NoDerivatives. License (CC-BY-NC-ND 3.0). The full license conditions are available here.
Nothing is more important than backups | The Frozen Density
https://blog.christophjacob.eu/2014/03/04/nothing-is-more-important-than-backups
Nothing is more important than backups. March 4, 2014. There is one single most important thing for running a research group as a young scientist. It is not finding good students or writing high-impact papers (of course, you should do that, too), but it is having good backups. Of everything. And to have more than one backup. In different places. In short: be completely paranoid about your backups, and it will someday pay off. Part 1: The Macbook. Part 2: The Fileserver. All this data is stored in a RAID-5.
chemistry | The Frozen Density
https://blog.christophjacob.eu/category/chemistry
How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. Intermediate models (free, but...
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chemical-quantum-images.blogspot.com
Chemical Quantum Images: Orbitals in Jmol
http://chemical-quantum-images.blogspot.com/2011/10/orbitals-in-jmol.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Tuesday, 18 October 2011. Actually automatic plotting of orbitals in Jmol. Is even easier than in VMD, considering that Jmol can directly read the output of many major quantum chemical programs, or alternatively Molden format files. The only thing is that Jmol does not have all of its functionality easily available over a menu, so you should always have the scripting manual. It is even...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: European PhD positions open
http://chemical-quantum-images.blogspot.com/2015/02/european-phd-positions-open.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Monday, 16 February 2015. European PhD positions open. If anyone is interested: there are three PhD positions opening up in our group (back in Vienna). These are EU projects where half of the time will be spent in Vienna and the other half in either Pisa, Toulouse, or Madrid. To learn more, check out the Jobs page of the Gonzalez group. Subscribe to: Post Comments (Atom). Following Wer...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: HOMO-LUMO gaps and excitation energies
http://chemical-quantum-images.blogspot.com/2013/06/why-is-homo-lumo-gap-not-good-guess-of.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Saturday, 8 June 2013. HOMO-LUMO gaps and excitation energies. Why is the HOMO-LUMO gap not a good guess of the excitation energy? The Hartree-Fock energy in terms of the occupied MOs (indexed i,j) of the neutral system is given by. If we remove an electron out of orbital k (for example the HOMO but this holds for any occupied orbital), the new total energy becomes. Since the Coulomb i...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: The 4-Hour Scientist
http://chemical-quantum-images.blogspot.com/2015/04/the-4-hour-scientist.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Friday, 24 April 2015. Tim Ferris' 4-Hour Workweek. Not even the number of papers is a good measure for personal success as a scientist. Anyway, whether your goals are to have more free time, to spend time with your family, to train for a sports event, or if you are really just trying to boost your publication list, here are some tips as inspired by the book. I would argue that focusin...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: Oscillator strengths
http://chemical-quantum-images.blogspot.com/2013/12/oscillator-strengths.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Tuesday, 17 December 2013. What is the physical significance of the oscillator strength? Following Werner Kuhn's arguments (e.g. in this paper. In other words, the oscillator strength counts how much of the total oscillating potential is used for a specific transition. If there are more electrons available to oscillate, then the transition strength increases. Where the vector r. In par...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: Twisted Intramolecular Charge Transfer
http://chemical-quantum-images.blogspot.com/2015/05/twisted-intramolecular-charge-transfer.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Thursday, 21 May 2015. Twisted Intramolecular Charge Transfer. Is finally released after starting this project about four years ago. Check it out if you are interested. Subscribe to: Post Comments (Atom). PostDoc in Computational Chemistry in Vienna, Austria. To get an overview of my research activities. View my complete profile. HOMO-LUMO gaps and excitation energies. Following Werner...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: Iridium complexes and the failure of ADC(2) to describe them
http://chemical-quantum-images.blogspot.com/2015/01/iridium-complexes-and-failure-of-adc2.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Friday, 30 January 2015. Iridium complexes and the failure of ADC(2) to describe them. And finally, I feel like I am in a position to discuss the above question properly in our new paper " High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes. Which just appeared in JPCA. While it is common to visualize the attachment and detachment densities, there i...
chemical-quantum-images.blogspot.com
Chemical Quantum Images: Löwdin orthogonalization
http://chemical-quantum-images.blogspot.com/2015/03/lowdin-orthogonalization.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Tuesday, 10 March 2015. Did you know that you can do a Löwdin orthogonalization by a singular value decomposition? Usually, when I hear Löwdin orthogonalization, I think of some weird S. Matrix, which scares me and I tend to stay away from it. But this pdf from the University of Oregon. Claims that you can do it in a different way. And it seems to work. Say you have a matrix A. Why is ...
chemical-quantum-images.blogspot.com
Chemical Quantum Images
http://chemical-quantum-images.blogspot.com/index.html
Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Monday, 18 July 2016. Research proposals vs. research excellence. Let's examine some reasons in favor of the former:. Your funding agency may not be interested in general research excellence but may have more narrow interests. But even in this case there could be ways to satisfy those more narrow interests outside of your original proposal. Should you grab that opportunity? Was not in ...
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Chris Notes
Il y a 8 mois. Remix of Jay-Z’s Big Pimpin single (produced by Timbaland). Enjoy! The live performance video is here: http:/ youtu.be/SK3GEGWzNX4? Source : SoundCloud / Scratch Bandits Crew. Il y a 8 mois. Demain, c'est vendredi, il fait chaud (. 33°C max sur Paris…. Du coup, pour mon premier article sur Medium, plutôt que de faire du web, je me suis dit que j'allais partager ma recette! Il y a 1 an. Smooth Motivator #4 by Christophe Vergne on Spotify. Il y a 1 an. Larr; Plus récent. Plus ancien →.
Perspectives Niortaises
Aller à la recherche. Samedi 29 novembre 2014. Par Christophe le samedi 29 novembre 2014, 23:37 - Humeur. Ces derniers jours, j'ai constaté une augmentation exponentielle de messages à caractère promotionnel dans ma messagerie ou dans les magasins que je fréquente. Il y est question du. Top départ des achats de Noël,. Litt vendredi noir ) est, aux États-Unis, le lendemain du repas de Thanksgiving. Qui marque traditionnellement le coup d’envoi de la période des achats de fin d’année. Je ne crois pas. ...
Blog von Christoph Garstka
Roman: Die Stadt am Fluß. Raquo; ISBN 978-3-7322-4099-9. Raquo; ISBN 978-3-7322-9976-8. Raquo; ISBN 978-3-7357-1573-9. Und in jeder guten Buchhandlung! Neu auf www.traluna.com. Links zu anderen Webseiten:. Raquo; blog.luckenbachranch.de. Raquo; Westerfelder Echo. Raquo; grafikdesign.ms. Raquo; fotorealismus.blogspot.de. Raquo; www.christophgarstka.de. Raquo; www.IC-Lok.de. Raquo; fotorealistische Zeichnungen. Raquo; traluna.net Webdesign. Raquo; www.chrissebel.de. Raquo; www.luckenbachranch.de. Raquo; Ok...
Meine Sicht der Dinge...
Donnerstag, 8. März 2018. Die AfD und der Islamismus - kein Missverständnis, sondern eine Kommunikationspanne. Doch so einfach ist es nicht. Bei der Sache mit dem Großmufti handelt es sich einzig um eine Kommunikationspanne, nicht um eine Fehleinschätzung. Anders gesagt: Natürlich haben Blex und der Rest der AfD und der Großmufti viele Gemeinsamkeiten, sie wollen aber nicht, dass das öffentlich diskutiert wird. Was bisher nämlich kaum jemandem bewusst war: Die führenden Köpfe der AfD haben sc...Die Nähe ...
Als Single ist man weniger zu zweit - Leben in einer kleinen Hauptstadt
Als Single ist man weniger zu zweit. Leben in einer kleinen Hauptstadt. Ein Sender, ein Gipfel, ein Team. Plötzlich bin ich wieder Reporter. Der Tag, der mit einer Pleite Fahrt aufnahm, endet in fröhlichem Miteinander an der Hotelbar, während Barcelona die Champions League gewinnt. Der Satz Wir sind doch ein Sender der eigentlich gerne meinen will Wir sind doch eine Familie verliert hier in Garmisch-Partenkirchen seine klebrige Verlogenheit. Das machte mich etwas unruhig, andererseits hatte ich dieses.
The Frozen Density | Christoph Jacob's Thoughts on Theoretical Chemistry
How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. Intermediate models (free, but...
Blog von christophlieck.com - Unternehmenskommunikation und Marketing aus Köln
T 0221.168 223 - 27. F 0221.168 223 - 28. Pulse CMS 4.0 erschienen. 20 Oktober 2014 CMS. Das kleine, feine Pulse CMS. Ist in der Version 4.0 erschienen. Wichtige Neuerungen: Insert-Tags anstatt PHP. Includes, ein Media-Manager, Unterstützung für Markdown und ein Template-System im MVC. Den ganzen Beitrag lesen. Neue koeln Domains - lohnt sich die Registrierung? 18 September 2014 Online-Marketing. Den ganzen Beitrag lesen. 27 November 2013 Webdesign. Den ganzen Beitrag lesen. 13 August 2012 Contao. Werbun...
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Web Server's Default Page. This page is generated by Plesk. The leading hosting automation software. You see this page because there is no Web site at this address. You can do the following:. Create domains and set up Web hosting using Plesk. Is a hosting control panel with simple and secure web server and website management tools. It was specially designed to help IT specialists manage web, DNS, mail and other services through a comprehensive and user-friendly GUI. Learn more about Plesk.
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Page 1 of 5. Older Posts →. 3 Wochen Urlaub, bitches! Closures: JavaScript vs. Elixir. Ein kleiner Vergleich zwischen JavaScript und Elixir Closures. Nicht so coole Closures: JavaScript. Var array = [] for (var i = 0; i 3; i = 1) { array.push(function() { console.log(i); }); } array[0]() array[1]() array[2](). Sieht logisch aus - ähnlich würde man es wohl auch in anderen Sprachen machen. Okay, lassen wir das mal laufen:. Node closure.js 3 3 3. Oha Was ist hier los? Setzt man in die condition ein. Aber wi...
Thomas Christory's Blog
Thomas Christory's Blog. When Cisco, VMware and Linux are your everyday. Your ideal CCIE R&S rack? I've been given the opportunity to build a CCIE. With quasi unlimited budget. So here is the question, what would you guys put in it? Let's rock the comments! Because it's fun, here is a quick contest when you have to find the difference between the same show command, and find why this output is not twice the same :. SW3 #sh int po 2 tru. Port Vlans allowed on trunk Po2 1. Port Vlans allowed and active in.
Christosoft Blog - Blogging about CrazyStat, phpLiteAdmin, PHP, webdevelopment, linux and server administraton
How to find out the real name belonging to an email address for 1 cent through paypal. 8212; Christopher Kramer @ 18:36. This is especially interesting as paypal itself says in the footer of every email that scam mails will usually not include your real name. But scammers could first send you a cent to find out your real name and then greet you with your real name in the scam mail. Try my Open Source PHP visitor analytics script CrazyStat. 8212; Tags: automatically. 8212; Christopher Kramer @ 21:23.
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