| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Organic Molecule | Movie | Chemical Structure, 2D, SMILES, File import, 3D modeling, Benzene, Isooctane, Fluorene, Caffeine, Uric acid | - | - |
| Dimer | Movie | Benzene, Sandwich, Parallel, T-shaped | - | - |
| Metal Complex | Movie | Ferrocene, Zn(saloph), [Ru(bpy)3]2+ | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Unit Cell | Movie | Anatase TiO2, Space Group, Supercell | - | - |
| Slab Model | Movie | Rutile TiO2, Miller indices | - | - |
| Adsorption Model | Movie | Pt, CO, ontop, fcc, hcp, bridge | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Propylene, Ionization potential (IP), Structure optimization, Molecular orbital (MO), IR spectrum, Zero point energy (ZPE), AM1 | - | - |
|
Heat of Formation/ Activation Energy |
Movie | Butadiene, ethylene, Diels–Alder reaction, heat of formation, activation energy, gas-phase reaction, transition state optimization | - | - |
|
Transition State/ IRC Calculation |
Movie | Bromoethane, chloride ion, reaction analysis, SN2 reaction, gas-phase reaction, minimum energy path, intrinsic reaction coordinate, transition state optimization UPDATED | - | - |
|
Dihedral Angle Scan Calculation |
Movie | Butane, energy surface | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT UPDATED | - | - |
|
Basis/ECP Settings for Each Element |
Movie | Bromochloromethane, basis set, ECP, Basis Set Exchange | - | - |
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Fluorescence Spectrum Calculation |
Movie | Fluorene, fluorescence spectrum, excited-state structural optimization | - | - |
| Solvent Effects | Movie | Acetone, aqueous solution, structural optimization, IR | - | - |
|
Heat of Formation/ Activation Energy |
Movie | Bromoethane, chloride ion, SN2 reaction, butadiene, ethylene, Diels-Alder reaction, heat of formation, activation energy, gas-phase reaction, reaction in DMSO solution, solvent effect, transition state structural optimization | - | - |
|
Dimer Calculations (Dispersion-corrected Functional) |
Movie | Benzene dimer, dispersion correction, π-π interaction, B3LYP-D3 | - | - |
| Redox Potential Calculation | Movie | Benzene, solvent effects, vibrational calculation, free energy, Nernst equation | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | - | Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT, NMR | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT, NMR | - | - |
| NEB method | Movie | Chloroethane, chemical reaction analysis, SN2 reaction, gas-phase reaction, Nudged Elastic Band, transition state search | - | - |
|
Dimer Calculations (Dispersion-corrected Functional) |
Movie | Benzene dimer, dispersion correction, π-π interaction, B3LYP-D3 | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Silicon, Density of states (DOS), Projected density of states (PDOS), Band structure, Charge density, Self consistent calculation, DFT, PBE, Ultrasoft PP UPDATED | - | - |
| Structural Optimization | Movie | Rutile-type titanium dioxide, structural optimization, animation | - | - |
| Convergence Test | Movie | Si, cutoff energy, k-point mesh | - | - |
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Ferromagnetic Materials/ Antiferromagnetic Materials |
Movie | Fe, BCC, nickel oxide, NiO, rock salt structure, spin-polarized calculation, DFT+U, band structure, partial density of states, spin density | - | - |
| DFT+U/Equilibrium Potentials | Movie | Lithium cobalt oxide, LiCoO2, lithium-ion secondary battery, electrode, Hubbard U, total energy | - | - |
| Hybrid Functionals | Movie | Silicon, HSE06, hybrid functional, band gap | - | - |
| Van der Waals Corrections | Movie | Graphite, Grimme-D3, GGA, van der Waals forces, dispersion force | - | - |
| Löwdin Charges/Bader Charges | Movie | NaCl crystal, point charges, population analysis | - | - |
| Fermi Surface | Movie | Copper, FCC structure, Fermi surface, FermiSurfer | - | - |
| Surface Reconstruction | Movie | Si, structural optimization with partial constraints, slab model, (001) surface, asymmetric dimer structure | - | - |
| Work Function/Surface Energy | Movie | Pt, structural optimization, slab model, (111) surface, potential distribution, ESM method | - | - |
| Adsorption Energy | Movie | Pt, structural optimization, slab model, (111) surface, supercell, adsorption model, on-top site, carbon monoxide | - | - |
| Dielectric Function | Movie | Silicon, dielectric function, epsilon.x | - | - |
| NMR/EFG | Movie | Benzene, tetramethylsilane, GIPAW, electric-field gradient, quadrupole coupling constant, asymmetry parameter UPDATED | - | - |
| Phonon(DFPT Method) | Movie | Silicon, phonon calculation, ph.x, IR, Raman, dielectric constant, vibrations, phonon band structure, phonon density of states UPDATED | - | - |
| Phonon(Phonopy) | Movie | Silicon, phonon calculation, Phonopy, phonon band structure, phonon density of states, thermal properties UPDATED | - | - |
| Born-Oppenheimer MD | Movie | Methane molecule, BOMD, animation, energy, temperature control, self-diffusion coefficient | - | - |
| Nudged Elastic Band Method | Movie | Copper, slab model, surface adsorption model, structural optimization with partial constraints, NEB, transition state, surface diffusion UPDATED | - | - |
|
Effective Screening Medium (ESM) Method |
Movie | Aluminum, slab model, crystal builder, constant-N calculation, constant-mu calculation, Fermi energy UPDATED | - | - |
| ESM-RISM Method | Movie | Aluminum, slab model, THF, solvent file, VESTA UPDATED | - | - |
| Bulk Modulus | Movie | Si, automated calculation, volume variation, Birch-Murnaghan equation of state UPDATED | - | - |
| Defect Formation Energies | Movie | Diamond, semiconductor, automated calculation, point defects, charged defects NEW | - | - |
| BoltzTrap | Movie | Mg2Si, FCC, Seebeck coefficient, electrical conductivity, electronic thermal conductivity | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| XANES spectra | Movie | Copper, DFT, XANES | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Tetrahydrofuran (THF), Liquid, Minimize, NVT, NPT, Potential energy, Temperature, Pressure, Density, GAFF, AM1-BCC, Radial distribution function (RDF), Mean square displacement (MSD), Diffusion coeficient, Specific heat, Compressibility, Animation | - | - |
| Automatic Force Field Editing | Movie | OPLS-AA, LiPF₆⁻, solid-wall, force field completion, adjustment of equilibrium bond lengths and angles | - | - |
| Electrolyte Systems | Movie | Propylene carbonate, lithium ion, LiBF4, multicomponent system, RESP charge, self-diffusion coefficient UPDATED | - | - |
| Systems with Solid Walls | Movie | Graphene, water, interface builder, heterogeneous nucleation, solid-liquid interface system, fixed solid wall, adsorption | - | - |
|
Vapor Pressure and Surface Tension |
Movie | Water, vapor-liquid interface, phase equilibrium, surface tension, vapor pressure, density distribution, vapor-liquid equilibrium density | - | - |
| Interfacial Tension | Movie | Water, benzene, liquid-liquid interface, interfacial tension, phase equilibrium, density distribution, interface builder, equilibrium density | - | - |
|
Thermal Conductivity, Viscosity and Dielectric Constant |
Movie | Water, liquid, automatic scaling of temperature and density, autocorrelation function, Green-Kubo formula, relaxation modulus UPDATED | - | - |
| Melting Point | Movie | Silicon, interface builder, Tersoff, solid-liquid interface system, phase equilibrium, NPH constant calculation | - | - |
|
Glass Transition Temperature (Polymer, Scan Calculation) |
Movie | Polypropylene, Dreiding, polymer melt, polymer builder, specific volume, glass transition temperature (Tg) | - | - |
|
Glass Transition Temperature (Polymer, Cooling Calculation) |
Movie | Polypropylene, Dreiding, polymer melt, polymer builder, specific volume, glass transition temperature (Tg), annealing | - | - |
| Polymer Elongation | Movie | Polyethylene, Dreiding, polymer melt, polymer builder, fracture, stress-strain curve, SS curve | - | - |
| Thermal Expansion | Movie | Silicon, crystal builder, Tersoff, annealing calculation, linear expansion coefficient | - | - |
|
Linear Expansion Coefficient (Solid) |
Movie | Aluminum, crystal builder, EAM, supercell, defect, stress-strain curve, SS curve | - | - |
| Dissipative Particle Dynamics | Movie | Diblock copolymer, DPD, morphology, scattering function, lamellar structure, coarse-grained | - | - |
| Kremer-Grest Model | Movie | Polymer, coarse-grained NEW | - | - |
| Keywords | Last Updated |
License | ||
|---|---|---|---|---|
| Basic | Movie | Tetrahydrofuran (THF), Liquid, Minimize, NVT, NPT, Potential energy, Temperature, Pressure, Density, GAFF, AM1-BCC, Radial distribution function (RDF), Mean square displacement (MSD), Diffusion coeficient, Specific heat, Compressibility, Animation | - | - |
| Automatic Force Field Editing | - | OPLS-AA, LiPF₆⁻, solid-wall, force field completion, adjustment of equilibrium bond lengths and angles | - | - |
| Electrolyte Systems | - | Propylene carbonate, lithium ion, LiBF4, multicomponent system, RESP charge, self-diffusion coefficient | - | - |
|
Vapor Pressure and Surface Tension |
- | Water, vapor-liquid interface, phase equilibrium, surface tension, vapor pressure, density distribution, vapor-liquid equilibrium density UPDATED | - | - |
| Interfacial Tension | - | Water, benzene, liquid-liquid interface, interfacial tension, phase equilibrium, density distribution, interface builder, equilibrium density UPDATED | - | - |
|
Viscosity and Dielectric Constant |
Movie | Water, liquid, automatic scaling of temperature and density UPDATED | - | - |
| Solubility/Chi/DPD Parameters | Movie | Water, benzene, Hildebrand solubility parameter, SP value, χ parameter, DPD aij parameter, cohesive energy, heat of vaporization UPDATED | - | - |
|
Solvation Free Energy (ER method) |
Movie | Ethanol, water, hydration free energy, diluted solution, energy representation method, ERmod UPDATED | - | - |
|
Solvation Free Energy (BAR method) |
Movie | Ethanol, water, hydration free energy, diluted solution, Bennett acceptance ratio method | - | - |
|
Glass Transition Temperature (Polymer, Scan Calculation) |
- | Polypropylene, Dreiding, polymer melt, polymer builder, specific volume, glass transition temperature (Tg) | - | - |
| Protein | Movie | Lysozyme, PDB, hydrogen addition, solvent placement, ion addition, molecule fixation, RMSD UPDATED | - | - |
