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- 09:31, 10 March 2025 Csheldon talk contribs moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant
- 09:31, 10 March 2025 Csheldon talk contribs moved page Construction:NMR to Calculating the chemical shieldings
- 09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Calculating the electric field gradient to Calculating the electric field gradient
- 09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Calculating the magnetic susceptibility to Calculating the magnetic susceptibility
- 09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations
- 12:40, 7 March 2025 Csheldon talk contribs created page Construction:Calculating the magnetic susceptibility (Created page with "It is possible to calculate the magnetic susceptibility. The theory is covered in the NMR category page and {{TAG|LCHIMAG}}. For all calculations, tighter convergence settings than typical are required, e.g., for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. The magnetic susceptibility is calculated po...")
- 12:37, 7 March 2025 Csheldon talk contribs created page Construction:Calculating the electric field gradient (Created page with "It is possible to calculate the electric field gradient (EFG). The theory is covered in the NMR category page and {{TAG|LEFG}}. For all calculations, tighter convergence settings than typical are required, e.g. for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. It is important to have a well-converged stru...")
- 10:04, 7 March 2025 Csheldon talk contribs created page Construction:NICS (Created page with "{{TAGDEF|INICS|0 {{!}} 1 {{!}} 2| 0}} Description: calculate the nucleus independent chemical shifts (NICS) by means of linear response. ---- *{{TAG|INICS}}=0 :NICS are not calculated *{{TAG|INICS}}=1 :NICS values are calculated at positions defined in POSNICS *{{TAG|INICS}}=2 :NICS values are calculated at the grid points defined by the FFT. ---- The chemical shielding tensor is defined as: :<math> \sigma_{ij}(\mathbf{R}) = - \frac{ \partial B^{\mathrm{in}}_i(\mathbf{R...")
- 14:43, 27 February 2025 Csheldon talk contribs moved page Category:Electric-field gradient to Construction:Category:Electric-field gradient (Page is redundant, so has been removed)
- 14:02, 27 February 2025 Csheldon talk contribs moved page Electric Field Gradient to Construction:Electric Field Gradient (Identical information to LEFG and QUAD_EFG)
- 12:46, 27 February 2025 Csheldon talk contribs created page File:Non local dft.png (Non-local DFT interaction between pairwise dipole fluctuations in the density.)
- 12:46, 27 February 2025 Csheldon talk contribs uploaded File:Non local dft.png (Non-local DFT interaction between pairwise dipole fluctuations in the density.)
- 12:45, 27 February 2025 Csheldon talk contribs created page File:Mbd.png (Dipole-dipole interactions between atoms (black dots) in many-body dispersions (includes additional 3-, 4-, N-body dipole interaction terms.)
- 12:45, 27 February 2025 Csheldon talk contribs uploaded File:Mbd.png (Dipole-dipole interactions between atoms (black dots) in many-body dispersions (includes additional 3-, 4-, N-body dipole interaction terms.)
- 12:45, 27 February 2025 Csheldon talk contribs created page File:Dft+d.png (Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (in some cases))
- 12:45, 27 February 2025 Csheldon talk contribs uploaded File:Dft+d.png (Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (in some cases))
- 08:25, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png (Changed N atom internal to be paler)
- 08:12, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Spin energy split new colours.png (Changed B to B_ext)
- 08:00, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Corrected the current to flow anticlockwise about the N atom)
- 07:55, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Added more arrows to show that B_in is opposed to B_ext near the nucleus)
- 16:58, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png
- 16:58, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Added lighter colour to show inside of atom)
- 16:51, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Quadrupolar efg.png (Made centre of N cyan)
- 16:48, 26 February 2025 Csheldon talk contribs created page File:Chemical shielding.png (The external magnetic field B_ext induces currents in the electrons in atoms. These currents in turn induce an opposing magnetic field B_in, reducing the magnetic field at the position of the nucleus, effectively shielding the nucleus from B_ext.)
- 16:48, 26 February 2025 Csheldon talk contribs uploaded File:Chemical shielding.png (The external magnetic field B_ext induces currents in the electrons in atoms. These currents in turn induce an opposing magnetic field B_in, reducing the magnetic field at the position of the nucleus, effectively shielding the nucleus from B_ext.)
- 15:05, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Quadrupolar efg.png (Removed non-spherical nucleus (too large and unclear) and enlarged the quadrupole)
- 14:59, 26 February 2025 Csheldon talk contribs created page File:Quadrupolar efg.png (Quadrupolar electric field of nucleus coupling to electric field gradient in MAPbI3)
- 14:59, 26 February 2025 Csheldon talk contribs uploaded File:Quadrupolar efg.png (Quadrupolar electric field of nucleus coupling to electric field gradient in MAPbI3)
- 14:22, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png
- 14:19, 26 February 2025 Csheldon talk contribs created page File:Hyperfine coupling.png
- 14:19, 26 February 2025 Csheldon talk contribs uploaded File:Hyperfine coupling.png
- 10:57, 26 February 2025 Csheldon talk contribs created page File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
- 10:57, 26 February 2025 Csheldon talk contribs uploaded File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
- 09:05, 26 February 2025 Csheldon talk contribs created page Construction:Hyperfine coupling calculations (Created page with "==Hyperfine coupling== The hyperfine coupling constants are calculated using {{TAG|LHYPERFINE}}, i.e. the hyperfine splitting {{Cite|szasz:prb:2013}}. Specifically, the coupling between the nuclear magnetic dipole moment and the magnetic field generated by the electrons (or nuclear spin-electron spin coupling) is referred to. For the interaction between the nuclear quadrupole moment and the electric field gradient, see {{TAG|LEFG}} and the description in insert link ba...")
- 15:42, 24 February 2025 Csheldon talk contribs moved page Constrained molecuar dynamics calculations to Constrained molecular dynamics calculations (Misspelled title)
- 14:52, 24 February 2025 Csheldon talk contribs created page Construction:NMR (Created page with "Many nuclei have an inherent, non-zero spin '''I''' and therefore a magnetic dipole moment '''μ''', conventionally along the z-axis: :<math> \mu_z = \gamma \textbf{I}_z </math> In the absence of a magnetic field, these are degenerate states. When an external magnetic field '''B'''<sub>ext</sub> is applied, the energy difference between two states is given by the following equation: :<math> \Delta E = \gamma \hbar \textbf{B}_{ext} </math> Conventionally, the z-axis...")
- 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBZ (Redirected page to JCARBX) Tag: New redirect
- 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBY (Redirected page to JCARBX) Tag: New redirect
- 14:05, 12 February 2025 Csheldon talk contribs created page Construction:JCARBX (Created page with "To be written")
- 13:24, 12 February 2025 Csheldon talk contribs created page Construction:LWRTCUR (Created page with "{{TAGDEF|LWRTCUR|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LWRTCUR}} calculates the electronic current ---- For {{TAG|LWRTCUR}}=.TRUE., the electronic current is printed out to {{TAG|JCARBX}}, {{TAG|JCARBY}}, and {{TAG|JCARBZ}}. The EFG tensors are symmetric. The principal components ''V''<sub>ii</sub> and asymmetry parameter η are printed for each atom. Following convention the principal components ''V''<sub>ii</sub> are ordered such that: :<math...")
- 16:05, 30 October 2024 Csheldon talk contribs uploaded a new version of File:Metadynamics.png (Corrected colour for line 7)
- 16:52, 29 October 2024 Csheldon talk contribs created page File:Metadynamics.png
- 16:52, 29 October 2024 Csheldon talk contribs uploaded File:Metadynamics.png
- 12:23, 18 October 2024 Csheldon talk contribs moved page Category:Blue-moon ensemble to Construction:Blue-moon ensemble (Misspelled title)
- 12:06, 18 October 2024 Csheldon talk contribs moved page Blue-moon ensemble to Category:Blue-moon ensemble
- 08:05, 18 October 2024 Csheldon talk contribs created page File:Idm single image.png (step d IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs uploaded File:Idm single image.png (step d IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs created page File:IDM.png (IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs uploaded File:IDM.png (IDM plot from Tomas Bucko)
- 08:04, 18 October 2024 Csheldon talk contribs created page File:IRC.png (IRC plot from Tomas Bucko)
