Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z A A (chemistrykit.kinetics.ArrheniusFit attribute) (chemistrykit.statmech.ThermodynamicFunctions attribute) (chemistrykit.thermo.MargulesSolution attribute) A_pss (chemistrykit.photochem.PhotostationaryStateResult attribute) A_T (chemistrykit.surface.TemkinFit attribute) absorbance() (in module chemistrykit.spectro) acid_conc (chemistrykit.solutions.Buffer attribute) activity_coefficient_davies() (in module chemistrykit.solutions) activity_coefficient_debye_huckel_extended() (in module chemistrykit.solutions) activity_coefficient_debye_huckel_limiting() (in module chemistrykit.solutions) activity_coefficients() (chemistrykit.thermo.MargulesSolution method) activity_corrected_reaction_quotient() (in module chemistrykit.electrochem) adjacency() (chemistrykit.structure.Molecule method) AdsorptionIsotherm (class in chemistrykit.surface) alpha() (chemistrykit.thermo.PengRobinson method) angle_between() (in module chemistrykit.structure) AnglePotential (class in chemistrykit.md) angular_frequency (chemistrykit.quantum.MorseOscillator property) (chemistrykit.quantum.QuantumHarmonicOscillator property) angular_wavefunction() (chemistrykit.quantum.HydrogenLikeAtom method) anharmonic_energy_levels() (in module chemistrykit.quantum) anharmonic_hamiltonian_matrix() (in module chemistrykit.quantum) anharmonicity_constant (chemistrykit.quantum.MorseOscillator property) anharmonicity_from_overtones() (in module chemistrykit.spectro) apparent_absorbance_with_stray_light() (in module chemistrykit.spectro) apply() (chemistrykit.md.BerendsenThermostat method) (chemistrykit.md.NoseHooverThermostat method) (chemistrykit.md.StochasticVelocityRescalingThermostat method) (chemistrykit.md.VelocityRescalingThermostat method) arrhenius_rate_constant() (in module chemistrykit.kinetics) ArrheniusFit (class in chemistrykit.kinetics) atomic_radius() (chemistrykit.crystal.BodyCenteredCubicPacking method) (chemistrykit.crystal.FaceCenteredCubicPacking method) (chemistrykit.crystal.HexagonalClosePacking method) (chemistrykit.crystal.LatticePacking method) (chemistrykit.crystal.SimpleCubicPacking method) atoms_per_cell (chemistrykit.crystal.BodyCenteredCubicPacking attribute) (chemistrykit.crystal.FaceCenteredCubicPacking attribute) (chemistrykit.crystal.HexagonalClosePacking attribute) (chemistrykit.crystal.LatticePacking attribute) (chemistrykit.crystal.SimpleCubicPacking attribute) azeotropic_feed_composition() (in module chemistrykit.polymer) B B_pss (chemistrykit.photochem.PhotostationaryStateResult attribute) b_T (chemistrykit.surface.TemkinFit attribute) baeyer_angle_strain() (in module chemistrykit.structure) balance_redox_reaction() (in module chemistrykit.electrochem) base_conc (chemistrykit.solutions.Buffer attribute) basis_labels (chemistrykit.quantum.EigenstateResult attribute) BatteryDischargeModel (class in chemistrykit.electrochem) bent() (chemistrykit.spectro.TriatomicNormalModes class method) BerendsenThermostat (class in chemistrykit.md) bernoullian_triad_fractions() (in module chemistrykit.polymer) bet_loading() (in module chemistrykit.surface) BETFit (class in chemistrykit.surface) BETIsotherm (class in chemistrykit.surface) BinaryIdealSolution (class in chemistrykit.thermo) BodyCenteredCubicPacking (class in chemistrykit.crystal) bohr_radius (chemistrykit.quantum.HydrogenLikeAtom property) boiling_point() (chemistrykit.thermo.ClausiusClapeyron method) boiling_point_elevation() (in module chemistrykit.thermo) bond_angle() (chemistrykit.structure.Molecule method) bond_dipole_sum() (in module chemistrykit.structure) bond_length() (chemistrykit.md.DiatomicOscillator method) (chemistrykit.structure.Molecule method) bond_length_from_order() (in module chemistrykit.structure) bond_lengths() (chemistrykit.md.ShakeMolecule method) bond_order_from_length() (in module chemistrykit.structure) bond_orders (chemistrykit.structure.LewisStructure attribute) bonding_positions (chemistrykit.structure.VSEPRGeometry property) bonds (chemistrykit.structure.Molecule attribute) BornLandeLatticeEnergy (class in chemistrykit.crystal) box_length (chemistrykit.md.MDResult attribute) (chemistrykit.md.MolecularDynamicsSystem attribute) bragg_angle() (in module chemistrykit.crystal) branching_number_average_DP() (in module chemistrykit.polymer) branching_weight_average_DP() (in module chemistrykit.polymer) broaden() (chemistrykit.spectro.Spectrum method) broaden_stick_spectrum() (in module chemistrykit.spectro) Brusselator (class in chemistrykit.kinetics) Buckingham (class in chemistrykit.md) Buffer (class in chemistrykit.solutions) buffer_capacity() (in module chemistrykit.solutions) build_neighbor_list() (in module chemistrykit.md) build_vsepr_molecule() (in module chemistrykit.structure) butler_volmer_current_density() (in module chemistrykit.electrochem) C C (chemistrykit.surface.BETFit attribute) Ca (chemistrykit.solutions.WeakAcid attribute) canonical_entropy() (chemistrykit.statmech.LatticeGasAdsorption static method) carothers_gel_point() (in module chemistrykit.polymer) CatalyticRateComparison (class in chemistrykit.surface) Cb (chemistrykit.solutions.WeakBase attribute) cdf() (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) cell_potential() (in module chemistrykit.electrochem) center_of_mass() (chemistrykit.structure.Molecule method) centered_coordinates() (chemistrykit.structure.Molecule method) centroid() (chemistrykit.structure.Molecule method) chain_quantum_yield() (in module chemistrykit.photochem) chair_cyclohexane_coordinates() (in module chemistrykit.structure) character() (chemistrykit.structure.PointGroupCharacterTable method) characters (chemistrykit.structure.PointGroupCharacterTable attribute) charge_from_current() (in module chemistrykit.electrochem) check_radial_normalization() (chemistrykit.quantum.HydrogenLikeAtom method) chemical_shift_ppm() (in module chemistrykit.spectro) chemistrykit.analytical module chemistrykit.crystal module chemistrykit.electrochem module chemistrykit.kinetics module chemistrykit.md module chemistrykit.photochem module chemistrykit.polymer module chemistrykit.quantum module chemistrykit.solutions module chemistrykit.spectro module chemistrykit.statmech module chemistrykit.structure module chemistrykit.surface module chemistrykit.thermo module class_sizes (chemistrykit.structure.PointGroupCharacterTable property) classify_crystal_system() (in module chemistrykit.crystal) classify_quenching_mechanism() (in module chemistrykit.photochem) ClausiusClapeyron (class in chemistrykit.thermo) coefficients (chemistrykit.quantum.EigenstateResult attribute) collision_theory_rate_constant() (in module chemistrykit.kinetics) compare_catalyzed_rate() (in module chemistrykit.surface) compare_harmonic_vs_morse() (in module chemistrykit.quantum) competitive_inhibition_rate() (in module chemistrykit.kinetics) compressibility_factor() (chemistrykit.thermo.EquationOfState method) concentration() (chemistrykit.kinetics.FirstOrder method) (chemistrykit.kinetics.KineticsResult method) (chemistrykit.kinetics.RateLaw method) (chemistrykit.kinetics.SecondOrder method) (chemistrykit.kinetics.ZeroOrder method) concentration_cell_potential() (in module chemistrykit.electrochem) concentration_from_absorbance() (in module chemistrykit.spectro) ConfidenceIntervalResult (class in chemistrykit.analytical) conjugated_dye_absorption_wavelength() (in module chemistrykit.quantum) consecutive() (chemistrykit.kinetics.StoichiometricNetwork class method) consecutive_analytic() (in module chemistrykit.kinetics) ConstantCurrentBattery (class in chemistrykit.electrochem) converged (chemistrykit.quantum.ExponentOptimizationResult attribute) (chemistrykit.thermo.EquilibriumComposition attribute) coordinates (chemistrykit.structure.Molecule attribute) coordination_number (chemistrykit.crystal.BodyCenteredCubicPacking attribute) (chemistrykit.crystal.FaceCenteredCubicPacking attribute) (chemistrykit.crystal.HexagonalClosePacking attribute) (chemistrykit.crystal.LatticePacking attribute) (chemistrykit.crystal.RadiusRatioPrediction attribute) (chemistrykit.crystal.SimpleCubicPacking attribute) correlation_length() (chemistrykit.statmech.Ising1D method) cottrell_current() (in module chemistrykit.electrochem) coulson_pi_bond_order() (in module chemistrykit.structure) count() (chemistrykit.kinetics.StochasticTrajectory method) count_kekule_structures() (in module chemistrykit.structure) counts (chemistrykit.kinetics.StochasticTrajectory attribute) coverage (chemistrykit.surface.TPDResult attribute) coverage() (chemistrykit.statmech.LatticeGasAdsorption method) critical_temperature (chemistrykit.statmech.Ising2DOnsager property) cubic_lattice_points() (in module chemistrykit.crystal) cubic_perturbation_first_order_correction() (in module chemistrykit.quantum) curve() (chemistrykit.analytical.TitrationCurve method) (chemistrykit.solutions.Titration method) Cv (chemistrykit.statmech.ThermodynamicFunctions attribute) cyclic_polyene() (chemistrykit.quantum.HuckelSystem class method) cyclic_polyene_eigenvalues() (in module chemistrykit.quantum) D d_spacing (chemistrykit.crystal.XRDPeak attribute) d_spacing_cubic() (in module chemistrykit.crystal) debye_Kc_over_R() (in module chemistrykit.polymer) DebyeSolid (class in chemistrykit.statmech) degeneracy() (chemistrykit.quantum.ParticleInBox3D method) (chemistrykit.quantum.RigidRotor method) degree_of_polymerization() (in module chemistrykit.polymer) degree_of_polymerization_stoichiometric_imbalance() (in module chemistrykit.polymer) degrees_of_freedom() (chemistrykit.md.DiatomicOscillator method) (chemistrykit.md.MolecularDynamicsSystem method) (chemistrykit.md.ShakeMolecule method) delocalization_energy() (chemistrykit.quantum.HuckelSystem method) delta_Ea (chemistrykit.surface.CatalyticRateComparison attribute) delta_h (chemistrykit.thermo.VantHoffFit attribute) delta_h_vap (chemistrykit.thermo.ClausiusClapeyron attribute) delta_s (chemistrykit.thermo.VantHoffFit attribute) desorption_rate (chemistrykit.surface.TPDResult attribute) determine_point_group() (in module chemistrykit.structure) dexter_rate() (in module chemistrykit.photochem) dG() (chemistrykit.kinetics.EyringFit method) dH (chemistrykit.kinetics.EyringFit attribute) DiatomicOscillator (class in chemistrykit.md) diffusion_limited_rate_constant() (in module chemistrykit.kinetics) dipole_moment() (in module chemistrykit.structure) discharge_curve() (chemistrykit.electrochem.BatteryDischargeModel method) discharge_time() (chemistrykit.electrochem.ConstantCurrentBattery method) DischargeResult (class in chemistrykit.electrochem) dixon_q_test() (in module chemistrykit.analytical) domain_positions() (in module chemistrykit.structure) dS (chemistrykit.kinetics.EyringFit attribute) dubinin_radushkevich_loading() (in module chemistrykit.surface) DubininRadushkevichFit (class in chemistrykit.surface) DubininRadushkevichIsotherm (class in chemistrykit.surface) dynamic_quenching_constant() (in module chemistrykit.photochem) E E (chemistrykit.surface.DubininRadushkevichFit attribute) E_standard (chemistrykit.electrochem.HalfReaction attribute) Ea (chemistrykit.kinetics.ArrheniusFit attribute) EDTATitration (class in chemistrykit.analytical) effective_capacity() (in module chemistrykit.electrochem) effective_charge (chemistrykit.quantum.HeliumVariationalResult attribute) EigenstateResult (class in chemistrykit.quantum) einstein_diffusion_coefficient() (in module chemistrykit.md) electron_domain_positions (chemistrykit.structure.VSEPRGeometry property) end_to_end_distance() (chemistrykit.polymer.PolymerChainModel method) energies (chemistrykit.quantum.EigenstateResult attribute) energy (chemistrykit.quantum.HeliumVariationalResult attribute) energy() (chemistrykit.md.AnglePotential method) (chemistrykit.md.Buckingham method) (chemistrykit.md.HarmonicAngle method) (chemistrykit.md.HarmonicBond method) (chemistrykit.md.LennardJones method) (chemistrykit.md.Morse method) (chemistrykit.md.PairPotential method) (chemistrykit.quantum.HydrogenLikeAtom method) (chemistrykit.quantum.MorseOscillator method) (chemistrykit.quantum.ParticleInBox1D method) (chemistrykit.quantum.ParticleInBox3D method) (chemistrykit.quantum.QuantumHarmonicOscillator method) (chemistrykit.quantum.QuantumSystem method) (chemistrykit.quantum.RigidRotor method) energy_to_wavenumber() (in module chemistrykit.spectro) entropy() (chemistrykit.statmech.IdealGasMolecule method) (chemistrykit.statmech.PartitionFunction method) (chemistrykit.statmech.RotationalPartitionFunctionLinear method) (chemistrykit.statmech.TranslationalPartitionFunction method) (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic method) EquationOfState (class in chemistrykit.thermo) equilibrium_constant (chemistrykit.solutions.WeakAcid property) (chemistrykit.solutions.WeakBase property) (chemistrykit.solutions.WeakElectrolyte property) EquilibriumComposition (class in chemistrykit.thermo) equivalence_volume (chemistrykit.analytical.GranPlotResult property) (chemistrykit.solutions.GranPlotResult attribute) equivalence_volume() (chemistrykit.analytical.EDTATitration method) (chemistrykit.analytical.RedoxTitration method) (chemistrykit.solutions.StrongAcidStrongBaseTitration method) (chemistrykit.solutions.WeakAcidStrongBaseTitration method) (chemistrykit.solutions.WeakBaseStrongAcidTitration method) er_rate() (in module chemistrykit.surface) excess_gibbs() (chemistrykit.thermo.MargulesSolution method) exchange_current_density (chemistrykit.electrochem.TafelFit attribute) exchange_current_density() (in module chemistrykit.electrochem) ExponentOptimizationResult (class in chemistrykit.quantum) extent_of_reaction_for_DP() (in module chemistrykit.polymer) extents (chemistrykit.thermo.EquilibriumComposition attribute) extra (chemistrykit.kinetics.KineticsResult attribute) (chemistrykit.md.MDResult attribute) (chemistrykit.quantum.EigenstateResult attribute) (chemistrykit.spectro.Spectrum attribute) (chemistrykit.structure.PointGroupResult attribute) eyring_rate_constant() (in module chemistrykit.kinetics) EyringFit (class in chemistrykit.kinetics) F FaceCenteredCubicPacking (class in chemistrykit.crystal) faradays_law_mass() (in module chemistrykit.electrochem) ferrioxalate_fe2_moles() (in module chemistrykit.photochem) ferrioxalate_photon_flux() (in module chemistrykit.photochem) fid_to_spectrum() (in module chemistrykit.spectro) find_equivalence_point() (chemistrykit.analytical.TitrationCurve method) (chemistrykit.solutions.Titration method) first_order_energy (chemistrykit.quantum.HeliumVariationalResult attribute) first_order_multiplet() (in module chemistrykit.spectro) first_order_peak_temperature() (in module chemistrykit.surface) FirstOrder (class in chemistrykit.kinetics) fit_arrhenius() (in module chemistrykit.kinetics) fit_bet() (in module chemistrykit.surface) fit_calibration() (in module chemistrykit.analytical) fit_dubinin_radushkevich() (in module chemistrykit.surface) fit_eyring() (in module chemistrykit.kinetics) fit_freundlich() (in module chemistrykit.surface) fit_kohlrausch_law() (in module chemistrykit.electrochem) fit_langmuir() (in module chemistrykit.surface) fit_lineweaver_burk() (in module chemistrykit.kinetics) fit_mark_houwink() (in module chemistrykit.polymer) fit_stern_volmer() (in module chemistrykit.photochem) fit_tafel_plot() (in module chemistrykit.electrochem) fit_temkin() (in module chemistrykit.surface) fit_van_t_hoff() (in module chemistrykit.thermo) fixed_point() (chemistrykit.kinetics.Brusselator method) (chemistrykit.kinetics.Oregonator method) flory_exponent() (in module chemistrykit.polymer) flory_huggins_critical_point() (in module chemistrykit.polymer) flory_huggins_free_energy() (in module chemistrykit.polymer) flory_huggins_spinodal_chi() (in module chemistrykit.polymer) flory_schulz_number_average_DP() (in module chemistrykit.polymer) flory_schulz_number_fraction() (in module chemistrykit.polymer) flory_schulz_pdi() (in module chemistrykit.polymer) flory_schulz_weight_average_DP() (in module chemistrykit.polymer) flory_schulz_weight_fraction() (in module chemistrykit.polymer) flory_stockmayer_gel_point() (in module chemistrykit.polymer) fluorescence_quantum_yield() (in module chemistrykit.photochem) force_constant (chemistrykit.md.Morse property) force_scalar() (chemistrykit.md.Buckingham method) (chemistrykit.md.HarmonicBond method) (chemistrykit.md.LennardJones method) (chemistrykit.md.Morse method) (chemistrykit.md.PairPotential method) forces_and_potential() (chemistrykit.md.DiatomicOscillator method) (chemistrykit.md.HarmonicMolecule method) (chemistrykit.md.LJFluid method) (chemistrykit.md.MolecularDynamicsSystem method) formal_charges() (chemistrykit.structure.LewisStructure method) forster_efficiency() (in module chemistrykit.photochem) forster_radius() (in module chemistrykit.photochem) forster_rate() (in module chemistrykit.photochem) fractional_coverage() (chemistrykit.surface.AdsorptionIsotherm method) (chemistrykit.surface.FreundlichIsotherm method) (chemistrykit.surface.TemkinIsotherm method) franck_condon_factor() (in module chemistrykit.spectro) franck_condon_progression() (in module chemistrykit.spectro) franck_condon_spectrum() (in module chemistrykit.spectro) free_energy_per_spin() (chemistrykit.statmech.Ising1D method) (chemistrykit.statmech.Ising2DOnsager method) free_induction_decay() (in module chemistrykit.spectro) free_radical_network() (in module chemistrykit.polymer) freely_jointed_chain() (in module chemistrykit.polymer) freezing_point_depression() (in module chemistrykit.thermo) frenkel_defect_concentration() (in module chemistrykit.crystal) freundlich_loading() (in module chemistrykit.surface) FreundlichFit (class in chemistrykit.surface) FreundlichIsotherm (class in chemistrykit.surface) from_counts() (chemistrykit.polymer.MolecularWeightDistribution class method) from_critical_constants() (chemistrykit.thermo.RedlichKwong class method) (chemistrykit.thermo.VanDerWaals class method) from_diatomic() (chemistrykit.quantum.RigidRotor class method) from_force_constant() (chemistrykit.md.Morse class method) from_lattice() (chemistrykit.md.LJFluid class method) from_target_ph() (chemistrykit.solutions.Buffer class method) from_two_points() (chemistrykit.thermo.ClausiusClapeyron class method) from_wavenumber() (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic class method) frontier_electron_density() (chemistrykit.quantum.HuckelSystem method) fuel_cell_efficiency_limit() (in module chemistrykit.electrochem) fugacity() (in module chemistrykit.thermo) fugacity_coefficient() (in module chemistrykit.thermo) G G (chemistrykit.solutions.GranPlotResult attribute) G_critical (chemistrykit.analytical.GrubbsTestResult attribute) G_statistic (chemistrykit.analytical.GrubbsTestResult attribute) gaussian() (in module chemistrykit.spectro) geometry (chemistrykit.crystal.RadiusRatioPrediction attribute) get_character_table() (in module chemistrykit.structure) gibbs_energy_of_mixture() (in module chemistrykit.thermo) gibbs_phase_rule() (in module chemistrykit.thermo) gibbs_surface_excess() (in module chemistrykit.surface) gillespie_ssa() (in module chemistrykit.kinetics) goldschmidt_tolerance_factor() (in module chemistrykit.crystal) good_solvent() (chemistrykit.polymer.RealChain class method) good_solvent_renormalization_group() (chemistrykit.polymer.RealChain class method) gran_function (chemistrykit.analytical.GranPlotResult attribute) gran_plot() (in module chemistrykit.analytical) (in module chemistrykit.solutions) GranPlotResult (class in chemistrykit.analytical) (class in chemistrykit.solutions) green_kubo_diffusion_coefficient() (in module chemistrykit.md) group_name (chemistrykit.structure.PointGroupResult attribute) grubbs_critical_value() (in module chemistrykit.analytical) grubbs_test() (in module chemistrykit.analytical) GrubbsTestResult (class in chemistrykit.analytical) H H2PlusVariational (class in chemistrykit.quantum) h_concentration() (chemistrykit.solutions.WeakAcid method) h_from_ph() (in module chemistrykit.solutions) half_life() (chemistrykit.kinetics.FirstOrder method) (chemistrykit.kinetics.RateLaw method) (chemistrykit.kinetics.SecondOrder method) (chemistrykit.kinetics.ZeroOrder method) half_saturation_pressure() (chemistrykit.surface.LangmuirIsotherm method) half_width (chemistrykit.analytical.ConfidenceIntervalResult attribute) HalfReaction (class in chemistrykit.electrochem) hamiltonian() (chemistrykit.quantum.H2PlusVariational method) (chemistrykit.quantum.HuckelSystem method) (chemistrykit.quantum.VariationalSolver method) harmonic_fundamental_wavenumber() (in module chemistrykit.spectro) harmonic_period() (chemistrykit.md.DiatomicOscillator static method) HarmonicAngle (class in chemistrykit.md) HarmonicBond (class in chemistrykit.md) HarmonicMolecule (class in chemistrykit.md) has_inversion_center (chemistrykit.structure.PointGroupResult attribute) has_sigma_h (chemistrykit.structure.PointGroupResult attribute) has_sigma_v (chemistrykit.structure.PointGroupResult attribute) heat_capacity_per_spin() (chemistrykit.statmech.Ising1D method) (chemistrykit.statmech.Ising2DOnsager method) heat_capacity_v() (chemistrykit.statmech.DebyeSolid method) (chemistrykit.statmech.IdealGasMolecule method) (chemistrykit.statmech.PartitionFunction method) (chemistrykit.statmech.RotationalPartitionFunctionLinear method) (chemistrykit.statmech.TranslationalPartitionFunction method) (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic method) helium_like_variational_energy() (in module chemistrykit.quantum) HeliumVariationalResult (class in chemistrykit.quantum) helmholtz_free_energy() (chemistrykit.statmech.PartitionFunction method) henderson_hasselbalch_ph() (in module chemistrykit.solutions) henry_constant_1 (chemistrykit.thermo.MargulesSolution property) henry_law_pressure() (in module chemistrykit.thermo) hess_law_enthalpy() (in module chemistrykit.thermo) HexagonalClosePacking (class in chemistrykit.crystal) hkl (chemistrykit.crystal.XRDPeak attribute) horrat() (in module chemistrykit.analytical) horwitz_rsd() (in module chemistrykit.analytical) huang_rhys_factor() (in module chemistrykit.spectro) HuckelSystem (class in chemistrykit.quantum) hydrogen_chlorine_chain_network() (in module chemistrykit.photochem) HydrogenLikeAtom (class in chemistrykit.quantum) I IdealChain (class in chemistrykit.polymer) IdealGas (class in chemistrykit.thermo) IdealGasMolecule (class in chemistrykit.statmech) ilkovic_diffusion_current() (in module chemistrykit.electrochem) improvement (chemistrykit.quantum.ExponentOptimizationResult property) independent_electron_energy (chemistrykit.quantum.HeliumVariationalResult attribute) integrate() (chemistrykit.kinetics.ReactionNetwork method) intensities (chemistrykit.spectro.Spectrum attribute) intercept (chemistrykit.analytical.GranPlotResult attribute) (chemistrykit.analytical.LinearCalibration attribute) (chemistrykit.solutions.GranPlotResult attribute) internal_coordinate_vectors (chemistrykit.spectro.NormalModeResult attribute) internal_energy() (chemistrykit.statmech.DebyeSolid method) (chemistrykit.statmech.IdealGasMolecule method) (chemistrykit.statmech.PartitionFunction method) (chemistrykit.statmech.RotationalPartitionFunctionLinear method) (chemistrykit.statmech.TranslationalPartitionFunction method) (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic method) internal_energy_per_spin() (chemistrykit.statmech.Ising2DOnsager method) interplanar_angle_cubic() (in module chemistrykit.crystal) intersystem_crossing_yield() (in module chemistrykit.photochem) ionic_strength() (in module chemistrykit.solutions) ionization_energy (chemistrykit.quantum.HeliumVariationalResult property) irreps (chemistrykit.structure.PointGroupCharacterTable attribute) is_above_hopf_threshold() (chemistrykit.kinetics.Brusselator method) is_aromatic_by_huckel_rule() (in module chemistrykit.quantum) is_degenerate() (chemistrykit.quantum.EigenstateResult method) is_linear (chemistrykit.spectro.NormalModeResult attribute) (chemistrykit.structure.PointGroupResult attribute) is_linear() (chemistrykit.structure.Molecule method) is_spontaneous() (in module chemistrykit.electrochem) Ising1D (class in chemistrykit.statmech) Ising2DOnsager (class in chemistrykit.statmech) ising_2d_critical_temperature() (in module chemistrykit.statmech) isotope_shift_ratio() (in module chemistrykit.spectro) J jablonski_network() (in module chemistrykit.photochem) jablonski_populations_analytic() (in module chemistrykit.photochem) K K (chemistrykit.surface.LangmuirFit attribute) k_AB (chemistrykit.photochem.PhotostationaryStateResult attribute) k_BA (chemistrykit.photochem.PhotostationaryStateResult attribute) k_catalyzed (chemistrykit.surface.CatalyticRateComparison attribute) k_uncatalyzed (chemistrykit.surface.CatalyticRateComparison attribute) Ka (chemistrykit.analytical.GranPlotResult property) (chemistrykit.solutions.WeakAcid attribute) KapustinskiiLatticeEnergy (class in chemistrykit.crystal) karplus_coupling() (in module chemistrykit.spectro) kasha_emission_yields() (in module chemistrykit.photochem) Kb (chemistrykit.solutions.WeakBase attribute) kc_from_kp() (in module chemistrykit.thermo) kekule_structures() (in module chemistrykit.structure) Kf (chemistrykit.surface.FreundlichFit attribute) kinetic_chain_length() (in module chemistrykit.polymer) kinetic_energy (chemistrykit.md.MDResult attribute) kinetic_energy() (chemistrykit.md.MolecularDynamicsSystem method) KineticsResult (class in chemistrykit.kinetics) Km (chemistrykit.kinetics.MichaelisMentenFit attribute) kohlrausch_coefficient (chemistrykit.electrochem.KohlrauschFit attribute) kohlrausch_molar_conductivity() (in module chemistrykit.electrochem) KohlrauschFit (class in chemistrykit.electrochem) kovats_retention_index() (in module chemistrykit.analytical) kp_from_kc() (in module chemistrykit.thermo) kramers_wannier_dual_coupling() (in module chemistrykit.statmech) ksp_from_molar_solubility() (in module chemistrykit.solutions) Ksv (chemistrykit.photochem.SternVolmerFit attribute) Kw (chemistrykit.solutions.WeakAcid attribute) (chemistrykit.solutions.WeakBase attribute) (chemistrykit.solutions.WeakElectrolyte attribute) L labels (chemistrykit.spectro.Spectrum attribute) langmuir_coverage() (in module chemistrykit.surface) LangmuirFit (class in chemistrykit.surface) LangmuirIsotherm (class in chemistrykit.surface) larmor_frequency() (in module chemistrykit.spectro) lattice_energy() (chemistrykit.crystal.BornLandeLatticeEnergy method) (chemistrykit.crystal.KapustinskiiLatticeEnergy method) (chemistrykit.crystal.LatticeEnergyModel method) LatticeEnergyModel (class in chemistrykit.crystal) LatticeGasAdsorption (class in chemistrykit.statmech) LatticePacking (class in chemistrykit.crystal) LennardJones (class in chemistrykit.md) LewisStructure (class in chemistrykit.structure) lh_rate_dual_site() (in module chemistrykit.surface) lh_rate_single_site() (in module chemistrykit.surface) limiting_molar_conductivity (chemistrykit.electrochem.KohlrauschFit attribute) limiting_molar_conductivity() (in module chemistrykit.electrochem) linear() (chemistrykit.spectro.TriatomicNormalModes class method) linear_polyene() (chemistrykit.quantum.HuckelSystem class method) linear_polyene_eigenvalues() (in module chemistrykit.quantum) LinearCalibration (class in chemistrykit.analytical) LJFluid (class in chemistrykit.md) ln_binomial() (in module chemistrykit.statmech) ln_factorial() (in module chemistrykit.statmech) loading() (chemistrykit.surface.AdsorptionIsotherm method) (chemistrykit.surface.BETIsotherm method) (chemistrykit.surface.DubininRadushkevichIsotherm method) (chemistrykit.surface.FreundlichIsotherm method) (chemistrykit.surface.LangmuirIsotherm method) (chemistrykit.surface.TemkinIsotherm method) lod() (chemistrykit.analytical.LinearCalibration method) lone_pairs (chemistrykit.structure.LewisStructure attribute) (chemistrykit.structure.VSEPRGeometry attribute) loq() (chemistrykit.analytical.LinearCalibration method) lorentzian() (in module chemistrykit.spectro) low_temperature_heat_capacity() (chemistrykit.statmech.DebyeSolid method) lower (chemistrykit.analytical.ConfidenceIntervalResult property) M madelung_constant_nacl() (in module chemistrykit.crystal) magnetization() (chemistrykit.statmech.Ising1D method) MargulesSolution (class in chemistrykit.thermo) mark_houwink_exponent_from_flory() (in module chemistrykit.polymer) mark_houwink_intrinsic_viscosity() (in module chemistrykit.polymer) mass_from_charge() (in module chemistrykit.electrochem) MaxwellBoltzmannSpeedDistribution (class in chemistrykit.statmech) mayo_lewis_copolymer_composition() (in module chemistrykit.polymer) MDResult (class in chemistrykit.md) mean (chemistrykit.analytical.ConfidenceIntervalResult attribute) mean_isotactic_run_length() (in module chemistrykit.polymer) mean_speed() (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) (in module chemistrykit.statmech) mean_square_end_to_end() (chemistrykit.polymer.IdealChain method) (chemistrykit.polymer.PolymerChainModel method) (chemistrykit.polymer.RealChain method) mean_square_radius_of_gyration() (chemistrykit.polymer.IdealChain method) (chemistrykit.polymer.PolymerChainModel method) (chemistrykit.polymer.RealChain method) mean_squared_displacement() (in module chemistrykit.md) method (chemistrykit.kinetics.KineticsResult attribute) michaelis_menten_rate() (in module chemistrykit.kinetics) MichaelisMentenFit (class in chemistrykit.kinetics) MichaelisMentenProgress (class in chemistrykit.kinetics) miller_indices_from_intercepts() (in module chemistrykit.crystal) minimum_applied_voltage_electrolytic() (in module chemistrykit.electrochem) minimum_image_displacement() (in module chemistrykit.md) minimum_plate_height() (in module chemistrykit.analytical) Mn (chemistrykit.polymer.MolecularWeightDistribution attribute) module chemistrykit.analytical chemistrykit.crystal chemistrykit.electrochem chemistrykit.kinetics chemistrykit.md chemistrykit.photochem chemistrykit.polymer chemistrykit.quantum chemistrykit.solutions chemistrykit.spectro chemistrykit.statmech chemistrykit.structure chemistrykit.surface chemistrykit.thermo molar_solubility_from_ksp() (in module chemistrykit.solutions) molar_solubility_with_common_ion() (in module chemistrykit.solutions) molar_volume() (chemistrykit.thermo.EquationOfState method) (chemistrykit.thermo.IdealGas method) (chemistrykit.thermo.PengRobinson method) (chemistrykit.thermo.RedlichKwong method) (chemistrykit.thermo.VanDerWaals method) MolecularDynamicsSystem (class in chemistrykit.md) MolecularWeightDistribution (class in chemistrykit.polymer) Molecule (class in chemistrykit.structure) moles() (chemistrykit.thermo.EquilibriumComposition method) moles_from_charge() (in module chemistrykit.electrochem) Morse (class in chemistrykit.md) morse_transition_wavenumbers() (in module chemistrykit.spectro) MorseOscillator (class in chemistrykit.quantum) most_probable_speed() (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) (in module chemistrykit.statmech) multi_coupling_multiplet() (in module chemistrykit.spectro) multiplicity() (in module chemistrykit.spectro) Mw (chemistrykit.polymer.MolecularWeightDistribution attribute) N n (chemistrykit.analytical.ConfidenceIntervalResult attribute) (chemistrykit.electrochem.HalfReaction attribute) (chemistrykit.surface.FreundlichFit attribute) (chemistrykit.thermo.EquilibriumComposition attribute) n_atoms (chemistrykit.structure.Molecule property) n_bonding_domains (chemistrykit.structure.VSEPRGeometry property) n_c3_axes (chemistrykit.structure.PointGroupResult attribute) n_mirror_planes (chemistrykit.structure.PointGroupResult attribute) n_perpendicular_c2 (chemistrykit.structure.PointGroupResult attribute) naive_alpha (chemistrykit.quantum.ExponentOptimizationResult attribute) naive_energy (chemistrykit.quantum.ExponentOptimizationResult attribute) name (chemistrykit.electrochem.HalfReaction attribute) (chemistrykit.structure.PointGroupCharacterTable attribute) nernst_potential() (in module chemistrykit.electrochem) nernst_potential_with_activity() (in module chemistrykit.electrochem) noncompetitive_inhibition_rate() (in module chemistrykit.kinetics) normalized() (chemistrykit.spectro.Spectrum method) NormalModeResult (class in chemistrykit.spectro) NoseHooverThermostat (class in chemistrykit.md) nuclear_repulsion (chemistrykit.quantum.H2PlusVariational property) number_average_molar_mass() (in module chemistrykit.polymer) O oh_concentration() (chemistrykit.solutions.WeakBase method) oh_from_poh() (in module chemistrykit.solutions) operations (chemistrykit.structure.PointGroupCharacterTable attribute) optimize_exponent() (chemistrykit.quantum.H2PlusVariational method) optimize_helium_like_effective_charge() (in module chemistrykit.quantum) optimized_alpha (chemistrykit.quantum.ExponentOptimizationResult attribute) optimized_energy (chemistrykit.quantum.ExponentOptimizationResult attribute) optimum_flow_velocity() (in module chemistrykit.analytical) orbital_coefficients() (chemistrykit.quantum.EigenstateResult method) orbital_energy() (chemistrykit.quantum.EigenstateResult method) order (chemistrykit.structure.PointGroupCharacterTable property) Oregonator (class in chemistrykit.kinetics) osmotic_pressure() (in module chemistrykit.thermo) osmotic_pressure_dilute_mixture() (in module chemistrykit.polymer) overlap (chemistrykit.quantum.EigenstateResult attribute) overlap_matrix() (chemistrykit.quantum.H2PlusVariational method) oxidation_states() (chemistrykit.structure.LewisStructure method) P P0 (chemistrykit.surface.BETFit attribute) P1_star (chemistrykit.thermo.MargulesSolution attribute) P2_star (chemistrykit.thermo.MargulesSolution attribute) P_A_star (chemistrykit.thermo.BinaryIdealSolution attribute) P_B_star (chemistrykit.thermo.BinaryIdealSolution attribute) p_half() (chemistrykit.statmech.LatticeGasAdsorption method) P_ref (chemistrykit.thermo.ClausiusClapeyron attribute) packing_fraction() (chemistrykit.crystal.LatticePacking method) PairPotential (class in chemistrykit.md) pairs() (chemistrykit.md.VerletNeighborList method) parallel() (chemistrykit.kinetics.StoichiometricNetwork class method) params (chemistrykit.kinetics.ReactionNetwork attribute) (chemistrykit.md.MolecularDynamicsSystem attribute) partial_pressures() (chemistrykit.thermo.MargulesSolution method) ParticleInBox1D (class in chemistrykit.quantum) ParticleInBox3D (class in chemistrykit.quantum) partition_function() (chemistrykit.statmech.Ising1D method) PartitionFunction (class in chemistrykit.statmech) pascals_triangle_intensities() (in module chemistrykit.spectro) pauling_electronegativity_difference() (in module chemistrykit.structure) pdf() (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) PDI (chemistrykit.polymer.MolecularWeightDistribution attribute) peak_temperature (chemistrykit.surface.TPDResult attribute) PengRobinson (class in chemistrykit.thermo) percent_dissociation() (chemistrykit.solutions.WeakElectrolyte method) perrin_anisotropy() (in module chemistrykit.photochem) peukert_discharge_time() (in module chemistrykit.electrochem) pH (chemistrykit.solutions.TitrationResult attribute) pH() (chemistrykit.solutions.Buffer method) (chemistrykit.solutions.WeakAcid method) (chemistrykit.solutions.WeakBase method) pH_at() (chemistrykit.solutions.StrongAcidStrongBaseTitration method) (chemistrykit.solutions.Titration method) (chemistrykit.solutions.WeakAcidStrongBaseTitration method) (chemistrykit.solutions.WeakBaseStrongAcidTitration method) ph_from_h() (in module chemistrykit.solutions) phosphorescence_quantum_yield() (in module chemistrykit.photochem) photochemical_quantum_yield() (in module chemistrykit.photochem) photons_absorbed() (in module chemistrykit.photochem) photostationary_ratio() (in module chemistrykit.photochem) photostationary_state() (in module chemistrykit.photochem) PhotostationaryStateResult (class in chemistrykit.photochem) photoswitch_network() (in module chemistrykit.photochem) photoswitch_rate_constants() (in module chemistrykit.photochem) pi_electron_energy() (chemistrykit.quantum.HuckelSystem method) pKa (chemistrykit.solutions.Buffer attribute) planar_ring_angle() (in module chemistrykit.structure) plate_height() (in module chemistrykit.analytical) pOH() (chemistrykit.solutions.WeakBase method) poh_from_oh() (in module chemistrykit.solutions) PointGroupCharacterTable (class in chemistrykit.structure) PointGroupResult (class in chemistrykit.structure) poisson_number_average_DP() (in module chemistrykit.polymer) poisson_number_fraction() (in module chemistrykit.polymer) poisson_pdi() (in module chemistrykit.polymer) poisson_weight_average_DP() (in module chemistrykit.polymer) polanyi_potential() (in module chemistrykit.surface) polarographic_wave_current() (in module chemistrykit.electrochem) polydispersity_index() (in module chemistrykit.polymer) PolymerChainModel (class in chemistrykit.polymer) polyprotic_fractions() (in module chemistrykit.solutions) poor_solvent() (chemistrykit.polymer.RealChain class method) position_operator_matrix() (in module chemistrykit.quantum) positions (chemistrykit.md.MDResult attribute) (chemistrykit.spectro.Spectrum attribute) potential_energy (chemistrykit.md.MDResult attribute) potential_energy() (chemistrykit.md.MolecularDynamicsSystem method) powder_xrd_peaks() (in module chemistrykit.crystal) predict() (chemistrykit.electrochem.TafelFit method) (chemistrykit.kinetics.ArrheniusFit method) (chemistrykit.kinetics.EyringFit method) (chemistrykit.kinetics.MichaelisMentenFit method) (chemistrykit.photochem.SternVolmerFit method) (chemistrykit.surface.BETFit method) (chemistrykit.surface.FreundlichFit method) (chemistrykit.surface.LangmuirFit method) (chemistrykit.thermo.VantHoffFit method) predict_concentration() (chemistrykit.analytical.LinearCalibration method) predict_signal() (chemistrykit.analytical.LinearCalibration method) pressure() (chemistrykit.md.LJFluid method) (chemistrykit.thermo.ClausiusClapeyron method) (chemistrykit.thermo.EquationOfState method) (chemistrykit.thermo.IdealGas method) (chemistrykit.thermo.PengRobinson method) (chemistrykit.thermo.RedlichKwong method) (chemistrykit.thermo.VanDerWaals method) principal_axis_order (chemistrykit.structure.PointGroupResult attribute) probability_density() (chemistrykit.quantum.ParticleInBox1D method) propagate_power() (in module chemistrykit.analytical) propagate_product() (in module chemistrykit.analytical) propagate_sum() (in module chemistrykit.analytical) propagate_uncertainty() (in module chemistrykit.analytical) purnell_resolution() (in module chemistrykit.analytical) Q q (chemistrykit.statmech.ThermodynamicFunctions attribute) Q_critical (chemistrykit.analytical.QTestResult attribute) Q_statistic (chemistrykit.analytical.QTestResult attribute) qmax (chemistrykit.surface.LangmuirFit attribute) QTestResult (class in chemistrykit.analytical) QuantumHarmonicOscillator (class in chemistrykit.quantum) QuantumSystem (class in chemistrykit.quantum) quartic_perturbation_first_order_correction() (in module chemistrykit.quantum) R R (chemistrykit.thermo.EquationOfState attribute) R_gas (chemistrykit.kinetics.ArrheniusFit attribute) (chemistrykit.thermo.ClausiusClapeyron attribute) (chemistrykit.thermo.VantHoffFit attribute) r_min (chemistrykit.md.LennardJones property) r_squared (chemistrykit.analytical.LinearCalibration attribute) (chemistrykit.electrochem.KohlrauschFit attribute) (chemistrykit.electrochem.TafelFit attribute) (chemistrykit.kinetics.ArrheniusFit attribute) (chemistrykit.kinetics.EyringFit attribute) (chemistrykit.kinetics.MichaelisMentenFit attribute) (chemistrykit.photochem.SternVolmerFit attribute) (chemistrykit.surface.BETFit attribute) (chemistrykit.surface.DubininRadushkevichFit attribute) (chemistrykit.surface.FreundlichFit attribute) (chemistrykit.surface.LangmuirFit attribute) (chemistrykit.surface.TemkinFit attribute) (chemistrykit.thermo.VantHoffFit attribute) radial_distribution_function() (chemistrykit.md.LJFluid method) (chemistrykit.quantum.HydrogenLikeAtom method) radial_wavefunction() (chemistrykit.quantum.HydrogenLikeAtom method) radius_of_gyration() (chemistrykit.polymer.PolymerChainModel method) radius_ratio (chemistrykit.crystal.RadiusRatioPrediction attribute) radius_ratio_coordination() (in module chemistrykit.crystal) RadiusRatioPrediction (class in chemistrykit.crystal) randles_sevcik_peak_current() (in module chemistrykit.electrochem) raoult_vapor_pressure() (in module chemistrykit.thermo) rate() (chemistrykit.kinetics.FirstOrder method) (chemistrykit.kinetics.RateLaw method) (chemistrykit.kinetics.SecondOrder method) (chemistrykit.kinetics.ZeroOrder method) rate_enhancement (chemistrykit.surface.CatalyticRateComparison attribute) RateLaw (class in chemistrykit.kinetics) ratio_B_over_A (chemistrykit.photochem.PhotostationaryStateResult attribute) rayleigh_ratio_dilute_mixture() (in module chemistrykit.polymer) reaction_enthalpy_from_formation() (in module chemistrykit.thermo) reaction_quotient() (in module chemistrykit.thermo) ReactionNetwork (class in chemistrykit.kinetics) RealChain (class in chemistrykit.polymer) redhead_desorption_energy() (in module chemistrykit.surface) RedlichKwong (class in chemistrykit.thermo) RedoxTitration (class in chemistrykit.analytical) reduce() (chemistrykit.structure.PointGroupCharacterTable method) rehm_weller_free_energy() (in module chemistrykit.photochem) rehm_weller_quenching_rate() (in module chemistrykit.photochem) reject (chemistrykit.analytical.GrubbsTestResult attribute) (chemistrykit.analytical.QTestResult attribute) relative_intensity (chemistrykit.crystal.XRDPeak attribute) reset() (chemistrykit.kinetics.ReactionNetwork method) (chemistrykit.md.VerletNeighborList method) residual_std_error (chemistrykit.analytical.LinearCalibration attribute) resolution() (in module chemistrykit.analytical) response (chemistrykit.analytical.TitrationCurveResult attribute) response_at() (chemistrykit.analytical.EDTATitration method) (chemistrykit.analytical.RedoxTitration method) (chemistrykit.analytical.TitrationCurve method) retention_factor() (in module chemistrykit.analytical) reversible() (chemistrykit.kinetics.StoichiometricNetwork class method) reversible_analytic() (in module chemistrykit.kinetics) reversible_cell_voltage() (in module chemistrykit.electrochem) reversible_cell_voltage_at_temperature() (in module chemistrykit.electrochem) rhs() (chemistrykit.kinetics.Brusselator method) (chemistrykit.kinetics.MichaelisMentenProgress method) (chemistrykit.kinetics.Oregonator method) (chemistrykit.kinetics.ReactionNetwork method) (chemistrykit.kinetics.StoichiometricNetwork method) RigidRotor (class in chemistrykit.quantum) rms_speed() (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) (in module chemistrykit.statmech) rotational_constant (chemistrykit.quantum.RigidRotor property) rotational_correlation_time() (in module chemistrykit.photochem) rotational_line_wavenumbers() (in module chemistrykit.spectro) rotational_spectrum() (in module chemistrykit.spectro) rotational_temperature (chemistrykit.statmech.RotationalPartitionFunctionLinear property) RotationalPartitionFunctionLinear (class in chemistrykit.statmech) run() (chemistrykit.md.MolecularDynamicsSystem method) rydberg_wavenumber() (in module chemistrykit.spectro) S S (chemistrykit.statmech.ThermodynamicFunctions attribute) sackur_tetrode_entropy() (in module chemistrykit.statmech) sample() (chemistrykit.kinetics.StochasticTrajectory method) (chemistrykit.statmech.MaxwellBoltzmannSpeedDistribution method) sample_dyad_sequence() (in module chemistrykit.polymer) saturation_loading (chemistrykit.surface.AdsorptionIsotherm attribute) saturation_pressure() (in module chemistrykit.thermo) savitzky_golay() (in module chemistrykit.analytical) savitzky_golay_coefficients() (in module chemistrykit.analytical) scherrer_crystallite_size() (in module chemistrykit.crystal) schottky_defect_concentration() (in module chemistrykit.crystal) screening_constant (chemistrykit.quantum.HeliumVariationalResult property) second_virial_coefficient() (in module chemistrykit.statmech) SecondOrder (class in chemistrykit.kinetics) selectivity_factor() (in module chemistrykit.analytical) shake() (in module chemistrykit.md) ShakeMolecule (class in chemistrykit.md) shape_name (chemistrykit.structure.VSEPRGeometry property) SimpleCubicPacking (class in chemistrykit.crystal) simulate_chromatogram() (in module chemistrykit.analytical) simulate_living_polymerization() (in module chemistrykit.polymer) simulate_tpd() (in module chemistrykit.surface) slope (chemistrykit.analytical.GranPlotResult attribute) (chemistrykit.analytical.LinearCalibration attribute) (chemistrykit.solutions.GranPlotResult attribute) smoluchowski_rate_constant() (in module chemistrykit.kinetics) smoluchowski_transient_rate_constant() (in module chemistrykit.kinetics) solve() (chemistrykit.quantum.H2PlusVariational method) (chemistrykit.quantum.HuckelSystem method) (chemistrykit.quantum.VariationalSolver method) (chemistrykit.spectro.TriatomicNormalModes method) solve_equilibrium_composition() (in module chemistrykit.thermo) solve_secular_equation() (in module chemistrykit.quantum) species (chemistrykit.kinetics.Brusselator attribute) (chemistrykit.kinetics.KineticsResult attribute) (chemistrykit.kinetics.MichaelisMentenProgress attribute) (chemistrykit.kinetics.Oregonator attribute) (chemistrykit.kinetics.ReactionNetwork attribute) (chemistrykit.kinetics.StochasticTrajectory attribute) (chemistrykit.thermo.EquilibriumComposition attribute) Spectrum (class in chemistrykit.spectro) speeds() (chemistrykit.md.MDResult method) spontaneous_magnetization() (chemistrykit.statmech.Ising2DOnsager method) ssa_intermediate_concentration() (in module chemistrykit.kinetics) standard_cell_potential() (in module chemistrykit.electrochem) state_of_charge (chemistrykit.electrochem.DischargeResult attribute) state_of_charge() (chemistrykit.electrochem.BatteryDischargeModel method) (chemistrykit.electrochem.ConstantCurrentBattery method) staudinger_specific_viscosity() (in module chemistrykit.polymer) std (chemistrykit.analytical.ConfidenceIntervalResult attribute) steady_state_radical_concentration() (in module chemistrykit.polymer) steady_state_rate_of_polymerization() (in module chemistrykit.polymer) step() (chemistrykit.md.LJFluid method) (chemistrykit.md.MolecularDynamicsSystem method) (chemistrykit.md.ShakeMolecule method) steric_number (chemistrykit.structure.VSEPRGeometry attribute) stern_volmer_ratio() (in module chemistrykit.photochem) SternVolmerFit (class in chemistrykit.photochem) StochasticTrajectory (class in chemistrykit.kinetics) StochasticVelocityRescalingThermostat (class in chemistrykit.md) StoichiometricNetwork (class in chemistrykit.kinetics) stokes_shift() (in module chemistrykit.photochem) StrongAcidStrongBaseTitration (class in chemistrykit.solutions) structure_factor() (in module chemistrykit.crystal) suspect_value (chemistrykit.analytical.GrubbsTestResult attribute) (chemistrykit.analytical.QTestResult attribute) symbols (chemistrykit.structure.LewisStructure attribute) (chemistrykit.structure.Molecule attribute) szyszkowski_surface_tension() (in module chemistrykit.surface) T t (chemistrykit.electrochem.DischargeResult attribute) (chemistrykit.kinetics.KineticsResult attribute) (chemistrykit.kinetics.StochasticTrajectory attribute) (chemistrykit.md.MDResult attribute) T (chemistrykit.statmech.ThermodynamicFunctions attribute) (chemistrykit.surface.TPDResult attribute) t_confidence_interval() (in module chemistrykit.analytical) t_critical (chemistrykit.analytical.ConfidenceIntervalResult attribute) T_ref (chemistrykit.thermo.ClausiusClapeyron attribute) tafel_overpotential() (in module chemistrykit.electrochem) tafel_slope (chemistrykit.electrochem.TafelFit attribute) tafel_slope() (in module chemistrykit.electrochem) TafelFit (class in chemistrykit.electrochem) temkin_loading() (in module chemistrykit.surface) TemkinFit (class in chemistrykit.surface) TemkinIsotherm (class in chemistrykit.surface) temperature (chemistrykit.md.MDResult attribute) temperature() (chemistrykit.md.MolecularDynamicsSystem method) terminal_voltage() (chemistrykit.electrochem.BatteryDischargeModel method) (chemistrykit.electrochem.ConstantCurrentBattery method) theoretical_plates() (in module chemistrykit.analytical) thermal_de_broglie_wavelength() (in module chemistrykit.statmech) thermal_wavelength() (chemistrykit.statmech.LatticeGasAdsorption method) thermodynamic_functions() (chemistrykit.statmech.IdealGasMolecule method) ThermodynamicFunctions (class in chemistrykit.statmech) theta_solvent() (chemistrykit.polymer.RealChain class method) Titration (class in chemistrykit.solutions) TitrationCurve (class in chemistrykit.analytical) TitrationCurveResult (class in chemistrykit.analytical) TitrationResult (class in chemistrykit.solutions) to_isotherm() (chemistrykit.surface.BETFit method) (chemistrykit.surface.FreundlichFit method) (chemistrykit.surface.LangmuirFit method) torque() (chemistrykit.md.AnglePotential method) (chemistrykit.md.HarmonicAngle method) total_concentration (chemistrykit.solutions.WeakAcid property) (chemistrykit.solutions.WeakBase property) (chemistrykit.solutions.WeakElectrolyte property) total_energy (chemistrykit.md.MDResult property) total_energy() (chemistrykit.quantum.H2PlusVariational method) total_formal_charge() (chemistrykit.structure.LewisStructure method) total_pressure() (chemistrykit.thermo.BinaryIdealSolution method) (chemistrykit.thermo.MargulesSolution method) TPDResult (class in chemistrykit.surface) transfer_matrix_eigenvalues() (chemistrykit.statmech.Ising1D method) transition_energy() (chemistrykit.quantum.RigidRotor method) TranslationalPartitionFunction (class in chemistrykit.statmech) transmittance() (in module chemistrykit.spectro) TriatomicNormalModes (class in chemistrykit.spectro) turnover_frequency() (in module chemistrykit.surface) turnover_number() (in module chemistrykit.surface) two_theta (chemistrykit.crystal.XRDPeak attribute) U U (chemistrykit.statmech.ThermodynamicFunctions attribute) uniform_energy_coverage() (in module chemistrykit.surface) unit_cell_volume() (chemistrykit.crystal.BodyCenteredCubicPacking method) (chemistrykit.crystal.FaceCenteredCubicPacking method) (chemistrykit.crystal.HexagonalClosePacking method) (chemistrykit.crystal.LatticePacking method) (chemistrykit.crystal.SimpleCubicPacking method) (in module chemistrykit.crystal) unit_vector() (in module chemistrykit.structure) unwrap_trajectory() (in module chemistrykit.md) upper (chemistrykit.analytical.ConfidenceIntervalResult property) V V (chemistrykit.analytical.GranPlotResult attribute) (chemistrykit.analytical.TitrationCurveResult attribute) v_max (chemistrykit.quantum.MorseOscillator property) value() (chemistrykit.statmech.PartitionFunction method) (chemistrykit.statmech.RotationalPartitionFunctionLinear method) (chemistrykit.statmech.TranslationalPartitionFunction method) (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic method) van_deemter_H() (in module chemistrykit.analytical) van_t_hoff_equilibrium_constant() (in module chemistrykit.thermo) VanDerWaals (class in chemistrykit.thermo) VantHoffFit (class in chemistrykit.thermo) vapor_composition() (chemistrykit.thermo.BinaryIdealSolution method) (chemistrykit.thermo.MargulesSolution method) VariationalSolver (class in chemistrykit.quantum) Vb (chemistrykit.solutions.GranPlotResult attribute) (chemistrykit.solutions.TitrationResult attribute) velocities (chemistrykit.md.MDResult attribute) velocity_autocorrelation() (in module chemistrykit.md) VelocityRescalingThermostat (class in chemistrykit.md) VerletNeighborList (class in chemistrykit.md) vibrational_temperature (chemistrykit.statmech.VibrationalPartitionFunctionHarmonic property) VibrationalPartitionFunctionHarmonic (class in chemistrykit.statmech) virial() (chemistrykit.md.LJFluid method) Vm (chemistrykit.surface.BETFit attribute) Vmax (chemistrykit.kinetics.MichaelisMentenFit attribute) voigt() (in module chemistrykit.spectro) voltage (chemistrykit.electrochem.DischargeResult attribute) VSEPRGeometry (class in chemistrykit.structure) W W0 (chemistrykit.surface.DubininRadushkevichFit attribute) wavefunction() (chemistrykit.quantum.HydrogenLikeAtom method) (chemistrykit.quantum.ParticleInBox1D method) (chemistrykit.quantum.QuantumHarmonicOscillator method) wavenumbers (chemistrykit.spectro.NormalModeResult attribute) WeakAcid (class in chemistrykit.solutions) WeakAcidStrongBaseTitration (class in chemistrykit.solutions) WeakBase (class in chemistrykit.solutions) WeakBaseStrongAcidTitration (class in chemistrykit.solutions) WeakElectrolyte (class in chemistrykit.solutions) weight_average_molar_mass() (in module chemistrykit.polymer) worm_like_chain_mean_square_end_to_end() (in module chemistrykit.polymer) wrap_positions() (in module chemistrykit.md) X x (chemistrykit.thermo.EquilibriumComposition attribute) XRDPeak (class in chemistrykit.crystal) Y y (chemistrykit.kinetics.KineticsResult attribute) Z Z (chemistrykit.quantum.HeliumVariationalResult attribute) zero_point_energy (chemistrykit.quantum.QuantumHarmonicOscillator property) ZeroOrder (class in chemistrykit.kinetics)
