Category:Computational chemistry

子分类

本分类有以下11个子分类，共有11个子分类。

分类“Computational chemistry”中的媒体文件

以下133个文件属于本分类，共133个文件。

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  3.6 Cheminformatics for Users.png 916 × 1,020；317 KB
  
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  4-Nitrobenzoic-acid-elpot-3D-vdW.png 966 × 624；426 KB
  
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  Modelos con cuadrícula.png 650 × 220；42 KB
  
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  Modelos sin cuadrícula.png 520 × 220；78 KB
  
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  A qualitative sketch of multi-reference wavefunction methods.png 1,437 × 675；38 KB
  
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  ACBP MSM from Folding@home.tiff 3,036 × 1,817；1.1 MB
  
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  Accessible surface.svg 587 × 720；9 KB
  
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  Acetone LUMO wiki.png 402 × 401；84 KB
  
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  Ahelix-FMO-Facio.jpg 1,073 × 821；105 KB
  
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  Antiprismatico cuadrado.PNG 417 × 252；10 KB
  
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  Ballview 1pma raytraced.png 768 × 456；458 KB
  
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  Biological Target Prediction of Bioactive Molecules Based on Minimum Structures Identification.pdf 17,833 × 12,614；1.31 MB
  
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  Biological Target Prediction of Bioactive Molecules Based on Minimum Structures Identification.png 2,000 × 1,415；1.87 MB
  
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  Bipiramidal pentagonal.PNG 397 × 249；10 KB
  
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  Bipiramidal Trigonal.PNG 415 × 292；10 KB
  
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  Breadth-first search generation - journal.pcbi.1008504.g002.png 4,496 × 3,177；545 KB
  
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  Breadth-First Search Structure Generation.svg 1,123 × 794；4.03 MB
  
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  Bruesselator de.svg 744 × 580；260 KB
  
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  Bruesselator.png 800 × 291；214 KB
  
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  Bruesselator.svg 744 × 580；233 KB
  
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  Brusselator space.gif 125 × 125；1.44 MB
  
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  Calculation.png 900 × 635；99 KB
  
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  Carbon atom energy HF LDA exact.png 3,200 × 2,400；73 KB
  
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  CASP PredCtr cumCalpha plot T0398.jpg 1,000 × 700；600 KB
  
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  Cdkdepict wikidata.png 933 × 368；31 KB
  
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  CharacteristicCurves.png 5,727 × 5,757；196 KB
  
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  Chem DistanceMtrix.png 1,108 × 608；30 KB
  
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  Chemaxon logo 2022.png 1,157 × 273；15 KB
  
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  Chlorantraniliprole Ball-N-Stick Avogadro 20200908.png 1,497 × 1,799；355 KB
  
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  Chromium picolinate3.gif 1,000 × 1,000；4.19 MB
  
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  Citation to ORCA.svg 567 × 319；7 KB
  
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  Citations to Turbomole (10.1002-wcms.1162).pdf 1,752 × 1,239；103 KB
  
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  Citations to Turbomole (10.1016-0009-2614(89)85118-8).pdf 1,752 × 1,239；74 KB
  
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  CO2 HOMO.png 416 × 373；42 KB
  
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  ComputationeleChemie.PNG 417 × 274；2 KB
  
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  Condon fig1 1926b.png 1,264 × 819；130 KB
  
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  Coulomb-Buckingham Potential.png 561 × 313；5 KB
  
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  Cuadrado plano.PNG 439 × 388；12 KB
  
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  Diag jab poziom.pdf 1,752 × 1,239；63 KB
  
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  Diagrama alto spin.png 385 × 155；4 KB
  
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  Diagrama bajo spin.PNG 364 × 165；4 KB
  
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  DNA gyrase and topoisomerase IV identification in 4-pyridone group.pdf 1,275 × 1,650；237 KB
  
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  Docking.png 500 × 158；9 KB
  
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  Docyas.gif 160 × 120；580 KB
  
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  Eduyas.png 960 × 720；566 KB
  
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  Electron correlation.png 428 × 247；5 KB
  
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  Electron correlation.svg 428 × 247；2 KB
  
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  Electron localization function of Kr (HF cc-pV5Z).png 2,400 × 1,800；50 KB
  
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  Elf h2o.png 1,000 × 1,000；88 KB
  
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  EXP-T output.png 712 × 650；112 KB
  
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  ExpemplaricObservable.png 5,637 × 3,624；91 KB
  
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  Explicit-solvent.svg 744 × 1,052；172 KB
  
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  FAH Logo.svg 444 × 480；9 KB
  
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  Fastrad-material definition module-Image1.png 1,433 × 625；117 KB
  
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  Fastrad-reverse MC-Image3.png 1,424 × 831；429 KB
  
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  Fastrad-satellite analysis-Image2.png 1,209 × 771；34 KB
  
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  Formaldehyde Molecular Orbitals.jpg 494 × 652；228 KB
  
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  Furan ELF.svg 905 × 354；396 KB
  
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  Gallic acid ESP.png 641 × 747；213 KB
  
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  Ghemical 2.0.1 screenshot.png 656 × 630；45 KB
  
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  H2+MOs.jpg 692 × 1,791；374 KB
  
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  H2O-sigma-profile.png 624 × 352；11 KB
  
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  H2plus figure 2.png 3,000 × 2,100；118 KB
  
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  Hardware-accelerated-molecular-modeling.png 180 × 154；43 KB
  
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  HF3-21Gpart1.png 1,359 × 255；104 KB
  
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  HF3-21Gpart1a.png 1,359 × 255；85 KB
  
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  Houk & Schleyer's diyne conjugative stabilization.png 1,471 × 460；12 KB
  
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  Hydrogen molecular ion.png 431 × 384；5 KB
  
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  HydrogenhydrogenbondingE.svg 548 × 150；10 KB
  
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  JCTC logo.png 657 × 135；4 KB
  
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  JMEEditor.png 360 × 315；3 KB
  
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  Knowledge based potential.png 3,952 × 1,320；783 KB
  
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  Laplacian map for the parent phosphasilene.png 759 × 648；55 KB
  
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  Large ribosomal subunit identification in (1R)-propanol group.pdf 1,275 × 1,650；1.79 MB
  
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  Large ribosomal subunit identification in 3-glutarimidyl group.pdf 1,275 × 1,650；1.79 MB
  
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  Large ribosomal subunit identification in cytosine group.pdf 1,275 × 1,650；1.79 MB
  
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  LJ mixtures.png 14,412 × 11,984；996 KB
  
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  LJ PhaseDiagram.png 6,566 × 5,916；220 KB
  
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  Mdalgorithm.PNG 763 × 396；21 KB
  
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  MetaNetX-MNXref logo.png 1,076 × 640；66 KB
  
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  MM PEF.svg 353 × 265；98 KB
  
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  Modelo job.png 1,226 × 351；86 KB
  
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  Modelo scracth.png 605 × 129；30 KB
  
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  Molecular Schematic for Interpreting a Radial Distribution Function.png 1,182 × 1,005；153 KB
  
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  MOLPRO logo.jpg 1,754 × 1,272；258 KB
  
• Myers-Saito reaction.ogv 4.2秒, 1,432 × 798；463 KB
  
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  Newton-x Structure.jpg 1,077 × 981；127 KB
  
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  Nupack secondary structure helices.png 3,925 × 2,137；546 KB
  
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  Octaedrico.PNG 422 × 210；8 KB
  
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  ORCA.png 552 × 180；4 KB
  
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  PCM - cavity.svg 744 × 1,052；109 KB
  
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  PEF comparison.png 3,976 × 1,516；75 KB
  
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  Penicillin G Electrostatic Surfaces.jpg 586 × 487；158 KB
  
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  Pentaacrylat.png 485 × 363；181 KB
  
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  Periodic Boundary Conditions in 2D.png 1,310 × 1,205；30 KB
  
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  PF3368 clustered top h.jpg 1,046 × 830；1.53 MB
  
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  Phenol mesomeric structures.png 1,007 × 219；15 KB
  
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  Piramidal cuadrado.PNG 439 × 342；11 KB
  
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  Plato-logo.gif 200 × 172；6 KB
  
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  PQSlogo.jpg 371 × 358；50 KB
  
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  Procesmodel.gif 304 × 135；2 KB
  
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  ProtonPairs1.jpg 1,032 × 1,269；79 KB
  
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  Pseudopotential.png 1,535 × 660；255 KB
  
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  PulayStressVisualization.png 1,023 × 320；80 KB
  
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  Quantum Phase Estimation Canonical Circuit.png 1,096 × 507；56 KB
  
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  Quantum phase estimation steps.png 768 × 355；37 KB
  
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  Reaction Co-ordinate Diagrams for reactions with 0, 1, 2 intermediates.png 1,024 × 768；100 KB
  
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  Reactivo Limitante Método 2.png 1,039 × 276；32 KB
  
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  RISM matlab.svg 744 × 1,052；48 KB
  
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  Rogers's zero conjugation stabilization of 1,3-butadiyne.png 1,693 × 141；5 KB
  
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  Sample ORCA output.jpg 621 × 365；53 KB
  
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  SCF DFT.jpg 720 × 960；66 KB
  
• Schmittel reaction.ogv 8.7秒, 1,432 × 798；982 KB
  
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  Schéma DFT Kohn-Sham.svg 265 × 444；141 KB
  
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  Self-consistent mean-field.svg 990 × 765；72 KB
  
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  Separación de campo cristalino.PNG 812 × 201；18 KB
  
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  Small ribosomal subunit identification in (4aRS,5aRS)-Sancycline group.pdf 1,275 × 1,650；209 KB
  
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  Small ribosomal subunit identification in 2,4(or 5)-diaminocyclohexanol group.pdf 1,275 × 1,650；1.79 MB
  
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  Spartan18Logo.png 568 × 164；72 KB
  
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  Sterol 14α-demethylase in 1,2,4-triazol-1-yl group.pdf 1,275 × 1,650；1.79 MB
  
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  Sterol 14α-demethylase in imidazol-1-yl group.pdf 1,275 × 1,650；1.79 MB
  
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  Surface of ice Ih.jpg 657 × 380；70 KB
  
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  T1 vs NIST Expiremental Heat of Formation.png 718 × 598；59 KB
  
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  Tannic acid ESP.png 790 × 754；382 KB
  
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  Tannic acid STICK model decagalloyl.png 873 × 824；136 KB
  
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  Target prediction process.pdf 1,275 × 1,650；3.24 MB
  
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  Target prediction process.png 1,963 × 2,798；456 KB
  
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  Tetraedrico.PNG 423 × 171；7 KB
  
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  Turbomole.png 419 × 85；4 KB
  
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  Vapor liquid equilibrium properties of LJ and LJTS potential.png 6,374 × 15,492；543 KB
  
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  Vapor liquid equilibrium properties of LJ potential.png 6,224 × 15,516；463 KB
  
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  VirialCoeff.png 5,852 × 6,900；179 KB
  
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  Virtual states in Houk & Schleyer's diyne conjugative stabilization.png 1,711 × 503；14 KB