Category:Computational chemistry

Subcategories

This category has the following 11 subcategories, out of 11 total.

Media in category "Computational chemistry"

The following 134 files are in this category, out of 134 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 [email protected] 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
  
• 
  Biological Target Prediction of Bioactive Molecules Based on Minimum Structures Identification.png 2,000 × 1,415; 1.87 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
  
• 
  CharacteristicCurves.png 5,727 × 5,757; 196 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
  
• 
  EXP-T output.png 712 × 650; 112 KB
  
• 
  ExpemplaricObservable.png 5,637 × 3,624; 91 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
  
• 
  Ghemical 3.0.0 screenshot.png 849 × 660; 48 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
  
• 
  LJ mixtures.png 14,412 × 11,984; 996 KB
  
• 
  LJ PhaseDiagram.png 6,566 × 5,916; 220 KB
  
• 
  Mdalgorithm.PNG 763 × 396; 21 KB
  
• 
  MetaNetX-MNXref logo.png 1,076 × 640; 66 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
  
• 
  Quantum Phase Estimation Canonical Circuit.png 1,096 × 507; 56 KB
  
• 
  Quantum phase estimation steps.png 768 × 355; 37 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
  
• 
  Vapor liquid equilibrium properties of LJ and LJTS potential.png 6,374 × 15,492; 543 KB
  
• 
  Vapor liquid equilibrium properties of LJ potential.png 6,224 × 15,516; 463 KB
  
• 
  VirialCoeff.png 5,852 × 6,900; 179 KB
  
• 
  Virtual states in Houk & Schleyer's diyne conjugative stabilization.png 1,711 × 503; 14 KB