Journal 

General

• ISI Web of Science

• resolve a doi

• Imperial Electronic Journals

• Imperial Library Search

Physical

• Journal of Chemical Physics

• J Phys Chem A

• J Phys Chem B

• Chemical physics letters

• Chemical physics

• Journal of Molecular Structure

• Journal of Mol. Struct.

• Journal of Computational and Theoretical Chemistry

• ChemPhysChem

• PhysChem ChemPhys

• Physical Review Letters

• J. Comp Chem

• J Chem. Information and Modeling

• Surface Science

• Molecular Physics

• Journal of Molecular Liquids

• Fluid Phase Equilibria

• Chemistry Letters

• Physics and chemistry of Liquids

• Molecular Simulation

Magazines

• Chemistry World

• New Scientist

• Science

• Chemical and Engineering News

• Nature

Inorganic

• Angewandte Chemie Int.

• ACS Catalysis

• J Am Chem Soc

• Inorganic Chemistry

• Organometallics

• Chem Comm

• Tetrahedron

• Inorganica Chimica Acta

• Dalton Transactions

• J. Organometallic Chemistry

Others

• Royal Society Open Science

• RSC Chemical Society Reviews

• Chemical Science

• ACS Chemical Reviews

• Green Chemistry

• Chemistry a European Journal

• Dyes and Pigments

Crystal Databases

• COD

• CrystalMaker

• CCDC

Software/Codes

Quantum Codes

• Gaussian

• ADF

• Turbomole

• Molcas

• OpenMolcas

• Molpro

• ORCA

• Psi4

• Crystal

• CASTEP

Solvation

• Minnesota Solvation Database experimental database for use with QC

• FreeSolv experimental database for use with MD

• CombiSolv-QM and CombiSolv-Exp

• PyMol

• VEASTA visualisation for electronic structural analysis, solid state

 QC visualisation

• CLYview

• Avogadro

• WebMO

• PyMol

• VEASTA visualisation for electronic structural analysis, solid state

MD codes and visualisation

• VMD

• TRAVIS

• CPMD and CPMD tips

• CP2K

• AMBER, tutorials

• TINKER

• EMC enhanced monte carlo

Pseudo Potentials, Basis Sets and Force Field parameters

• Stuttgart PPs

• Peterson Group

• link to a site that downloads basis sets and pseudopotentials in a number of different program formats

• DFT Functional Repository

• Force field parameter sets (from the Goodman group in Cambridge)

Analyse

• NBO program

• AIMAll

• Multiwfn

• Bader analysis

• POLYRATE program

• VARIFLEX program

• zeo++ pore volume measures

• ABcluster a cluster sampling code

• BootD3 provides uncertainty limits for D3 corrections

• software from the Bonn groups such as xtb, dftd3, dftd4, TRAVIS, ORCA.

• EPS elemental data

Quantum Chemistry

• CECAM

• psi-k

• EPSRC NCCS

• computational chemistry projects: the CCP's

• quantum chemistry program exchange

• the computational chemistry list: CCL

Molecular Docking

• DOCK

• AutoDock

• GOLD

• Glide

• FlexX

• ICM

• Rosetta

• ClusPro

• FRED

Molecular Visualization/Analysis

• Chimera

• RasMol 

• Prorein Explore

• Swiss-PdbViewer

• VMD

• MOLMOL

• MolScript

• Raster3D

File Format Conversion

• Babel

• BabelWin

• OpenBabel

• Mol2Mol

Ligand Conformer Generation

• OMEGA

• CORINA

Molecular Dynamics

• AMBER

• CHARMM

Molecular Modeling

• MODELLER

• SYBYL

• SCWRL

• SWISS-MODEL

• WHAT IF

Model Evaluation

• PROCHECK

• WHATCHECK

Database Searching by Sequence Similarity

• BLAST @ NCBI

• PSI-BLAST @ NCBI

• FASTA @ EBI

Sequence Alignment

• T-COFFEE - multiple sequence alignment

• ClustalW @ EBI - multiple sequence alignment

• SPEM - multiple sequence alignment

• DiAlign - multiple sequence alignment

Protein 3D Structure Resources

• PDB - protein 3D structure database

• RasMol / Protein Explorer - molecule 3D structure viewers

• SCOP - Structural Classification Of Proteins

• The DALI Domain Database

• FSSP - fold classification based on structure-structure alignment of proteins