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Joaquin Barroso Flores is a member of Chemistry on Mendeley.
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Hi everyone, I am a beginner of Gaussian and have to run an ONIOM calculation on a protein-ligand co
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Dear Professor, I get confused about setting the multiplicity. I want to calculate Fukui indices for
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Hi, I am beginner of Gaussian. I have a difficulty in draw the structure. I have the available geome
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Dear Dr. Joaquin Barroso-Flores I run a single point calculation with Gaussian09, revision A.02. My
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Hi, I am trying to optimize two noncovalently interacting molecules with desired orientation. For fr
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hi, I am trying to optimize a corticosteroid. however, I end up getting a structure where two aromat
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Hi, I am trying to do B2PLYP calculation using aug-pc2+2d basis set developed by JL Martin for HClO4
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how can apply Dispersion DFT-D2 in Gaussian 09?
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which software do you use to generate those 3D molecules? They look pretty.
Thanks! We use Qutemol which is free of use. It works only with PDB files but Open Babel can be used to transform your inputs into suitable files.