Chemistry Examples

Natural language prompts for chemistry simulations and calculations.

Quantum Chemistry

Compute the molecular orbitals of H2 using Hartree-Fock

Calculate the bond dissociation energy of water

Model the potential energy surface for H + H2 reaction

Compute the vibrational frequencies of CO2

Calculate the ionization energy of lithium

Model electron correlation in helium using configuration interaction

Compute the dipole moment of ammonia

Calculate the HOMO-LUMO gap for benzene

Model the Jahn-Teller distortion in Cu(II) complexes

Compute the hyperfine coupling constants in a radical

Molecular Dynamics

Simulate a water box and compute the radial distribution function

Model protein folding of a small peptide (alanine dipeptide)

Calculate the diffusion coefficient of NaCl in water

Simulate lipid bilayer self-assembly from random initial conditions

Model the glass transition in a polymer melt

Compute the viscosity of a Lennard-Jones fluid using Green-Kubo

Simulate ion transport through a membrane channel

Model the solvation free energy of methane in water

Calculate the melting point of argon using two-phase simulation

Simulate nucleation of a crystal from the melt

Chemical Kinetics

Solve the rate equations for A -> B -> C with given rate constants

Model the Belousov-Zhabotinsky oscillating reaction

Calculate the activation energy from Arrhenius plot data

Simulate enzyme kinetics with Michaelis-Menten mechanism

Model a chain reaction with branching (explosion limits)

Compute the equilibrium constant from partition functions

Simulate the ozone cycle in the stratosphere

Model catalytic surface reactions using Langmuir-Hinshelwood

Calculate the rate constant using transition state theory

Simulate autocatalytic reactions and bistability

Thermochemistry

Calculate the enthalpy of formation of methane from bond energies

Model the Haber-Bosch equilibrium at various T and P

Compute the heat capacity of an ideal gas mixture

Calculate the Gibbs free energy change for ATP hydrolysis

Model the temperature dependence of equilibrium constants

Compute the entropy of vaporization using Trouton's rule

Calculate the adiabatic flame temperature for methane combustion

Model electrochemical cell potentials using Nernst equation

Compute the activity coefficients in a non-ideal solution

Calculate the osmotic pressure of a polymer solution

Spectroscopy

Simulate the UV-Vis spectrum of a conjugated dye

Calculate the IR spectrum of ethanol and assign the peaks

Model NMR chemical shifts using shielding tensors

Compute the Raman spectrum of CCl4

Simulate fluorescence quenching with Stern-Volmer kinetics

Calculate the rotational spectrum of HCl with centrifugal distortion

Model two-photon absorption in a chromophore

Compute the EPR spectrum of a nitroxide spin label

Simulate the Mossbauer spectrum of an iron compound

Model circular dichroism of a helical peptide

Electrochemistry

Model cyclic voltammetry for a reversible redox couple

Calculate the overpotential for hydrogen evolution

Simulate lithium ion battery discharge at various C-rates

Model corrosion kinetics using Tafel equation

Compute the double layer capacitance from MD simulation

Simulate electrodeposition growth patterns

Model fuel cell performance at different operating conditions

Calculate the transference numbers in an electrolyte

Simulate electrochemical impedance spectra

Model dendrite formation in lithium metal batteries

Materials Chemistry

Compute the band gap of silicon using DFT

Model defect formation energies in a crystal

Calculate the elastic constants of a metal

Simulate grain boundary structure and energy

Model ionic conductivity in a solid electrolyte

Compute the surface energy of different crystal facets

Simulate sintering of ceramic particles

Model the phase diagram of a binary alloy

Calculate thermal conductivity from phonon lifetimes

Simulate radiation damage and defect clustering

Polymer Chemistry

Model the radius of gyration of a polymer chain

Simulate polymer crystallization from the melt

Calculate the glass transition temperature from MD

Model the viscoelastic response of a polymer network

Compute the Flory-Huggins interaction parameter

Simulate micelle formation of block copolymers

Model rubber elasticity using network theory

Calculate the intrinsic viscosity of a polymer solution

Simulate polymerization kinetics with chain transfer

Model the swelling of a hydrogel in water

Photochemistry

Model the photoisomerization of azobenzene

Simulate excited state dynamics using surface hopping

Calculate fluorescence quantum yield and lifetime

Model FRET efficiency between donor and acceptor

Simulate singlet oxygen generation by a photosensitizer

Model photocatalytic water splitting mechanisms

Calculate the Stokes shift for a fluorescent molecule

Simulate photodegradation kinetics of a dye

Model upconversion in lanthanide complexes

Calculate the two-photon absorption cross-section

Biochemistry

Model enzyme inhibition (competitive, non-competitive, uncompetitive)

Simulate protein-ligand binding free energy

Calculate the pKa of amino acid side chains

Model allosteric regulation using MWC model

Compute the electrostatic potential around DNA

Simulate membrane protein insertion

Model the oxygen binding curve of hemoglobin

Calculate the hydrophobic effect for protein folding

Simulate antibody-antigen recognition

Model ion channel gating using Hodgkin-Huxley