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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'''ext 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''ii and asymmetry parameter η are printed for each atom. Following convention the principal components ''V''ii 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)
08:04, 18 October 2024 Csheldon talk contribs uploaded File:IRC.png (IRC plot from Tomas Bucko)
09:14, 15 October 2024 Csheldon talk contribs created page File:NEB.png
09:14, 15 October 2024 Csheldon talk contribs uploaded File:NEB.png
08:26, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
07:27, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
07:14, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
15:04, 14 October 2024 Csheldon talk contribs created page File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
15:04, 14 October 2024 Csheldon talk contribs uploaded File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)