RESEARCH SERVICES

Find a computational service by research question

Browse eight research areas, focused topics or keywords to review method choices, input requirements, quality controls and concrete deliverables.

Showing 9 of 90 research services

Quantum chemistry and molecular propertiesQuantum chemistry

Computational chemistry

Use an explicit level of theory to study molecular conformations, non-covalent interactions, spectra and reaction trends.

Geometry optimisation and frequency analysisElectrostatic potential, NCI/RDG and orbital analysisSolvation, spectra and reaction paths

Primary deliveryOptimised structures and calculation records

Quantum chemistry and molecular propertiesQuantum chemistry

Quantum chemistry and reaction mechanisms

Build reviewable mechanistic hypotheses around transition states, barriers and electronic rearrangement.

DFT and composite methodsTransition-state search and IRCEnergy decomposition and solvation corrections

Primary deliveryStationary-point and transition-state structures

Quantum chemistry and molecular propertiesQuantum chemistry

Electronic structure and molecular properties

Analyse electrostatic potential, frontier orbitals and relative molecular descriptors under explicit charge, protonation, conformation and solvent assumptions.

Conformation, charge and protonation-state definitionDFT with solvent modelsESP, HOMO/LUMO and descriptor comparison

Primary deliveryComputational conditions and convergence records

Quantum chemistry and molecular propertiesQuantum chemistry

Non-covalent weak-interaction analysis

Combine IGM, contact geometry and appropriate density descriptors to locate hydrogen-bonding, dispersion and steric regions and compare relative interaction patterns.

Representative-conformation and fragment definitionIGM, NCI or density-based descriptorsGeometric cross-checking and molecular-pair comparison

Primary deliverySpatial weak-interaction maps

Quantum chemistry and molecular propertiesQuantum chemistry

Conformer search and geometry optimisation

Build a low-energy conformer ensemble through staged search and quantum-chemical optimisation for spectra, reactions and property calculations.

Force-field or semiempirical conformer searchDFT optimisation and frequency checksSolvent, degeneracy and thermochemical correction

Primary deliveryOptimised conformers and coordinates

Quantum chemistry and molecular propertiesQuantum chemistry

Transition-state and reaction-pathway calculations

Search candidate transition states, validate them by frequencies and reaction-path connections, and compare relative barriers and structures across mechanisms.

Reactant and product conformer preparationTransition-state search and frequency validationIRC or path connectivity and barrier comparison

Primary deliveryTransition-state and pathway structures

Quantum chemistry and molecular propertiesQuantum chemistry

QM/MM multiscale modelling

Treat bonding, electrons and metal centres in a quantum region while retaining protein or material environmental constraints with molecular mechanics.

QM-region and boundary definitionQM/MM optimisation or pathway calculationsRegion, embedding and conformational sensitivity

Primary deliveryQM/MM models and structures

Quantum chemistry and molecular propertiesComputational spectroscopy

Computational spectrum prediction

Predict IR, UV, NMR, ECD, VCD or fluorescence features from low-energy conformers and suitable theory to support peak and conformer assignment.

Conformer populations and solvent modelsFrequency, excited-state or shielding calculationsWeighted spectra and experimental alignment

Primary deliveryConformer-weighted predicted spectra

Quantum chemistry and molecular propertiesMaterials and complex systems

First-principles materials calculations

Use periodic electronic-structure calculations to compare trends in crystal stability, bands, density of states, surfaces and defects.

Periodic structure optimisationBand structure and density of statesSurface, defect and adsorption-energy comparison

Primary deliveryOptimised periodic structures

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