Category:Computational chemistry
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Library of Congress authority ID: Subcategories
This category has the following 9 subcategories, out of 9 total.
Media in category "Computational chemistry"
The following 124 files are in this category, out of 124 total.
3.6 Cheminformatics for Users.png 916 × 1,020; 317 KB
4-Nitrobenzoic-acid-elpot-3D-vdW.png 966 × 624; 426 KB
Modelos con cuadrícula.png 650 × 220; 42 KB
Modelos sin cuadrícula.png 520 × 220; 78 KB
A qualitative sketch of multi-reference wavefunction methods.png 1,437 × 675; 38 KB
ACBP MSM from Folding@home.tiff 3,036 × 1,817; 1.1 MB
Accessible surface.svg 587 × 720; 9 KB
Acetone LUMO wiki.png 402 × 401; 84 KB
Ahelix-FMO-Facio.jpg 1,073 × 821; 105 KB
Antiprismatico cuadrado.PNG 417 × 252; 10 KB
Ballview 1pma raytraced.png 768 × 456; 458 KB
Biological Target Prediction of Bioactive Molecules Based on Minimum Structures Identification.pdf 17,833 × 12,614; 1.31 MB
Bipiramidal pentagonal.PNG 397 × 249; 10 KB
Bipiramidal Trigonal.PNG 415 × 292; 10 KB
Breadth-first search generation - journal.pcbi.1008504.g002.png 4,496 × 3,177; 545 KB
Breadth-First Search Structure Generation.svg 1,123 × 794; 4.03 MB
Bruesselator de.svg 744 × 580; 260 KB
Bruesselator.png 800 × 291; 214 KB
Bruesselator.svg 744 × 580; 233 KB
Brusselator space.gif 125 × 125; 1.44 MB
Calculation.png 900 × 635; 99 KB
Carbon atom energy HF LDA exact.png 3,200 × 2,400; 73 KB
CASP PredCtr cumCalpha plot T0398.jpg 1,000 × 700; 600 KB
Cdkdepict wikidata.png 933 × 368; 31 KB
Chem DistanceMtrix.png 1,108 × 608; 30 KB
Chemaxon logo 2022.png 1,157 × 273; 15 KB
Chlorantraniliprole Ball-N-Stick Avogadro 20200908.png 1,497 × 1,799; 355 KB
Chromium picolinate3.gif 1,000 × 1,000; 4.19 MB
Citation to ORCA.svg 567 × 319; 7 KB
Citations to Turbomole (10.1002-wcms.1162).pdf 1,752 × 1,239; 103 KB
Citations to Turbomole (10.1016-0009-2614(89)85118-8).pdf 1,752 × 1,239; 74 KB
CO2 HOMO.png 416 × 373; 42 KB
ComputationeleChemie.PNG 417 × 274; 2 KB
Condon fig1 1926b.png 1,264 × 819; 130 KB
Coulomb-Buckingham Potential.png 561 × 313; 5 KB
Cuadrado plano.PNG 439 × 388; 12 KB
Diag jab poziom.pdf 1,752 × 1,239; 63 KB
Diagrama alto spin.png 385 × 155; 4 KB
Diagrama bajo spin.PNG 364 × 165; 4 KB
DNA gyrase and topoisomerase IV identification in 4-pyridone group.pdf 1,275 × 1,650; 237 KB
Docking.png 500 × 158; 9 KB
Docyas.gif 160 × 120; 580 KB
Eduyas.png 960 × 720; 566 KB
Electron correlation.png 428 × 247; 5 KB
Electron correlation.svg 428 × 247; 2 KB
Electron localization function of Kr (HF cc-pV5Z).png 2,400 × 1,800; 50 KB
Elf h2o.png 1,000 × 1,000; 88 KB
EmilyCarterACSBostonAugust2018.jpg 3,234 × 3,234; 1.05 MB
EXP-T output.png 712 × 650; 112 KB
Explicit-solvent.svg 744 × 1,052; 172 KB
FAH Logo.svg 444 × 480; 9 KB
Fastrad-material definition module-Image1.png 1,433 × 625; 117 KB
Fastrad-reverse MC-Image3.png 1,424 × 831; 429 KB
Fastrad-satellite analysis-Image2.png 1,209 × 771; 34 KB
Formaldehyde Molecular Orbitals.jpg 494 × 652; 228 KB
Furan ELF.svg 905 × 354; 396 KB
Gallic acid ESP.png 641 × 747; 213 KB
Ghemical 2.0.1 screenshot.png 656 × 630; 45 KB
H2+MOs.jpg 692 × 1,791; 374 KB
H2O-sigma-profile.png 624 × 352; 11 KB
H2plus figure 2.png 3,000 × 2,100; 118 KB
Hardware-accelerated-molecular-modeling.png 180 × 154; 43 KB
HF3-21Gpart1.png 1,359 × 255; 104 KB
HF3-21Gpart1a.png 1,359 × 255; 85 KB
Houk & Schleyer's diyne conjugative stabilization.png 1,471 × 460; 12 KB
Hydrogen molecular ion.png 431 × 384; 5 KB
HydrogenhydrogenbondingE.svg 548 × 150; 10 KB
JCTC logo.png 657 × 135; 4 KB
JMEEditor.png 360 × 315; 3 KB
Knowledge based potential.png 3,952 × 1,320; 783 KB
Laplacian map for the parent phosphasilene.png 759 × 648; 55 KB
Large ribosomal subunit identification in (1R)-propanol group.pdf 1,275 × 1,650; 1.79 MB
Large ribosomal subunit identification in 3-glutarimidyl group.pdf 1,275 × 1,650; 1.79 MB
Large ribosomal subunit identification in cytosine group.pdf 1,275 × 1,650; 1.79 MB
Mdalgorithm.PNG 763 × 396; 21 KB
MM PEF.svg 353 × 265; 98 KB
Modelo job.png 1,226 × 351; 86 KB
Modelo scracth.png 605 × 129; 30 KB
Molecular Schematic for Interpreting a Radial Distribution Function.png 1,182 × 1,005; 153 KB
MOLPRO logo.jpg 1,754 × 1,272; 258 KB
- Myers-Saito reaction.ogv 4.2 s, 1,432 × 798; 463 KB
Newton-x Structure.jpg 1,077 × 981; 127 KB
Nupack secondary structure helices.png 3,925 × 2,137; 546 KB
Octaedrico.PNG 422 × 210; 8 KB
ORCA.png 552 × 180; 4 KB
PCM - cavity.svg 744 × 1,052; 109 KB
PEF comparison.png 3,976 × 1,516; 75 KB
Penicillin G Electrostatic Surfaces.jpg 586 × 487; 158 KB
Pentaacrylat.png 485 × 363; 181 KB
Periodic Boundary Conditions in 2D.png 1,310 × 1,205; 30 KB
PF3368 clustered top h.jpg 1,046 × 830; 1.53 MB
Phenol mesomeric structures.png 1,007 × 219; 15 KB
Piramidal cuadrado.PNG 439 × 342; 11 KB
Plato-logo.gif 200 × 172; 6 KB
PQSlogo.jpg 371 × 358; 50 KB
Procesmodel.gif 304 × 135; 2 KB
ProtonPairs1.jpg 1,032 × 1,269; 79 KB
Pseudopotential.png 1,535 × 660; 255 KB
PulayStressVisualization.png 1,023 × 320; 80 KB
Reaction Co-ordinate Diagrams for reactions with 0, 1, 2 intermediates.png 1,024 × 768; 100 KB
Reactivo Limitante Método 2.png 1,039 × 276; 32 KB
RISM matlab.svg 744 × 1,052; 48 KB
Rogers's zero conjugation stabilization of 1,3-butadiyne.png 1,693 × 141; 5 KB
Sample ORCA output.jpg 621 × 365; 53 KB
SCF DFT.jpg 720 × 960; 66 KB
- Schmittel reaction.ogv 8.7 s, 1,432 × 798; 982 KB
Schéma DFT Kohn-Sham.svg 265 × 444; 141 KB
Self-consistent mean-field.svg 990 × 765; 72 KB
Separación de campo cristalino.PNG 812 × 201; 18 KB
Small ribosomal subunit identification in (4aRS,5aRS)-Sancycline group.pdf 1,275 × 1,650; 209 KB
Small ribosomal subunit identification in 2,4(or 5)-diaminocyclohexanol group.pdf 1,275 × 1,650; 1.79 MB
Spartan18Logo.png 568 × 164; 72 KB
Sterol 14α-demethylase in 1,2,4-triazol-1-yl group.pdf 1,275 × 1,650; 1.79 MB
Sterol 14α-demethylase in imidazol-1-yl group.pdf 1,275 × 1,650; 1.79 MB
Surface of ice Ih.jpg 657 × 380; 70 KB
T1 vs NIST Expiremental Heat of Formation.png 718 × 598; 59 KB
Tannic acid ESP.png 790 × 754; 382 KB
Tannic acid STICK model decagalloyl.png 873 × 824; 136 KB
Target prediction process.pdf 1,275 × 1,650; 3.24 MB
Target prediction process.png 1,963 × 2,798; 456 KB
Tetraedrico.PNG 423 × 171; 7 KB
Turbomole.png 419 × 85; 4 KB
Virtual states in Houk & Schleyer's diyne conjugative stabilization.png 1,711 × 503; 14 KB
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