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20
Devhide
2024-03-28T19:06:06.130000
21
Views
Cyclic Voltammetry Simmulation in MATLAB, I am running into issues with my data points returning as NaN values, i am a beginner, any help wanted
Published on
28 March 2024 at 19:06
#matlab
#simulation
#chemistry
35
Views
How does orbital ordering in Qiskit Nature work?
Published on
27 March 2024 at 13:45
#python
#chemistry
#qiskit
38
Views
How can I fit data to a Lennard-Jones potential in Gnuplot?
Published on
14 March 2024 at 23:27
#gnuplot
#physics
#curve-fitting
#chemistry
40
Views
How to fit data to a Lennard-Jones potential in Gnuplot
Published on
14 March 2024 at 17:08
#gnuplot
#physics
#chemistry
48
Views
How to make a joint hexagon ternary plot in Python?
Published on
22 February 2024 at 22:05
#python
#matlab
#chemistry
65
Views
how to create an algorithm for drawing chemical structures into custom tkinter canvas
Published on
05 February 2024 at 15:59
#python
#algorithm
#customtkinter
#chemistry
17
Views
GAMESS segmentation fault and ARMCI DASSERT failure
Published on
05 February 2024 at 11:53
#memory
#mpi
#chemistry
117
Views
How to generate and fill a cube with dummy atoms at specified positions?
Published on
23 December 2023 at 18:17
#python
#chemistry
109
Views
How can I combine elements in a list at specific points using recursion?
Published on
10 December 2023 at 02:55
#python
#recursion
#chemistry
63
Views
Idea for a chart from dataset with 9 variables?
Published on
07 December 2023 at 09:55
#excel
#visualization
#chemistry
#originlab
119
Views
Could not convert string to float: Python code for a pH meter
Published on
29 November 2023 at 20:00
#python
#python-3.x
#unicode
#python-unicode
#chemistry
102
Views
How to use the CalCRDF function of rdkit.Chem.rdMolDescriptors to calculate RDFs of selected atom/atom type?
Published on
23 November 2023 at 14:04
#chemistry
#rdkit
#cheminformatics
315
Views
How to extract a cartesian file (.xyz format) from a Pymol molecule?
Published on
13 November 2023 at 11:15
#python
#chemistry
#pymol
103
Views
How to repeatedly rotate a point in GeoGebra
Published on
11 November 2023 at 16:17
#math
#graph
#chemistry
#orbital-mechanics
#geogebra
251
Views
Calculating tanimoto similarity while using SMILES code
Published on
13 October 2023 at 07:40
#python
#fingerprint
#chemistry
#molecule
#smile
81
Views
pH equilibria optimization leads to numerical instability
Published on
29 September 2023 at 23:26
#python
#numpy
#scipy-optimize
#scipy-optimize-minimize
#chemistry
34
Views
Converting gromacs to Amberfiles - ParmEd
Published on
22 September 2023 at 10:05
#python
#error-handling
#file-conversion
#chemistry
#amber-smalltalk
73
Views
Python GEKKO: Right use of 2D Intermediates
Published on
06 September 2023 at 07:00
#python
#gekko
#chemistry
181
Views
Python GEKKO: Modeling large chemical reaction network in plug flow reactor
Published on
04 September 2023 at 09:23
#python
#gekko
#chemistry
41
Views
Cython quadrature problem : big array element access
Published on
02 September 2023 at 14:05
#python
#cython
#integral
#chemistry
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