Out of some +1000 twitter accounts I follow about a quarter are related computational chemistry. The following public list isn’t comprehensive and prone to errors and contains researchers, programmers, students, journals, products and companies who gravitate around the use of in silico methods for the understanding and design of chemical and biochemical compounds.
A Twitter List by joaquinbarroso //platform.twitter.com/widgets.js
Joaquin Barroso Flores is a member of Chemistry on Mendeley.
Dear Dr. Barosso, I am getting a problem regarding NBO calculations.The job ends once the NLMO calcu
Dear Dr. Barroso, I'm running a vibrational frequency calculation for a molecule using g16. While th
PS I forgot to mention that the excitation energy is expressed in that list in two units: as wavelen
Dear Mahesh The output of a TD-DFT calculation is quite straightforward. I here copy an example take
Hello Tommy, That's a great question, as far as I know the rule of thumb is around 10%, still most c
Hello Hemlata, Thanks for your kind words. I regret to inform you that I have zero experience in usi
Dear Sir, I am using Gaussian 09 software to calculate Excited-state properties. I am using the TD-D
Hello Prof. Barroso, very clear and nice post! I have a question concerning the spin-contamination:
