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10 votes

Is it possible to calculate the pka value of different H atoms on one molecule?

density-functional-theory qsar asked Aug 5, 2022 at 8:01
mattermodeling.stackexchange.com

9 votes

Energy cut-off value for conformer calculations

density-functional-theory computational-chemistry asked Dec 10, 2020 at 11:40
mattermodeling.stackexchange.com

9 votes

Cumulative Thesis/Dissertation

publications phd thesis publishers asked Nov 16, 2022 at 11:59
academia.stackexchange.com

8 votes

PES of Tetramethylthiuramdisulfid / Problem with Disulfidbridge

density-functional-theory basis-sets gaussian potential-energy-surface asked Apr 7, 2021 at 6:19
mattermodeling.stackexchange.com

8 votes

Simulation of electronic potential from nanoparticles interacting with molecules

density-functional-theory computational-chemistry gaussian electrostatic asked Dec 10, 2020 at 7:18
mattermodeling.stackexchange.com

7 votes

ESP of molecule with charge

density-functional-theory surfaces asked Feb 9, 2022 at 16:11
mattermodeling.stackexchange.com

6 votes

Units of energy in Gaussian

density-functional-theory gaussian redox asked Feb 2, 2021 at 9:41
mattermodeling.stackexchange.com

5 votes

How to alter the charge and multiplicity of a molecule in Gaussian?

gaussian databases redox asked Jan 12, 2022 at 7:16
mattermodeling.stackexchange.com

5 votes

Calculated Redoxpotential is too far away from experimental value

density-functional-theory gaussian redox asked Jan 12, 2022 at 21:54
mattermodeling.stackexchange.com

5 votes

Calculation of pH dependence for small molecules

gaussian asked Aug 30, 2022 at 6:47
mattermodeling.stackexchange.com


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