| # | Journal | Articles | Citations | R ARank | R CRank |
|---|
| 1 | Journal of Molecular Modeling | 37 | 9,829 | 2 | 1 |
| 2 | Physical Chemistry Chemical Physics | 9 | 3,455 | 1.5K | 20 |
| 3 | International Journal of Quantum Chemistry | 56 | 3,202 | 3 | 3 |
| 4 | Journal of Chemical Physics | 33 | 1,931 | 555 | 569 |
| 5 | Pure and Applied Chemistry | 1 | 1,554 | 980 | 35 |
| 6 | Molecular Physics | 16 | 1,544 | 72 | 138 |
| 7 | Theoretical Chemistry Accounts | 6 | 1,387 | 139 | 9 |
| 8 | Wiley Interdisciplinary Reviews: Computational Molecular Science | 3 | 1,377 | 16 | 17 |
| 9 | Computational and Theoretical Chemistry | 22 | 1,346 | 10 | 4 |
| 10 | The Journal of Physical Chemistry | 15 | 910 | 57 | 144 |
| 11 | ChemPhysChem | 5 | 795 | 394 | 30 |
| 12 | Journal of Organic Chemistry | 6 | 624 | 2.6K | 735 |
| 13 | Chemical Physics Letters | 12 | 622 | 530 | 425 |
| 14 | Canadian Journal of Chemistry | 4 | 595 | 170 | 5 |
| 15 | Journal of Chemical Theory and Computation | 4 | 548 | 1.1K | 531 |
| 16 | Journal of Physical Chemistry A | 12 | 479 | 899 | 955 |
| 17 | Crystals | 5 | 470 | 138 | 4 |
| 18 | Journal of the American Chemical Society | 5 | 445 | 8.5K | 14.2K |
| 19 | Computational and Theoretical Chemistry | 3 | 395 | 231 | 7 |
| 20 | Structural Chemistry | 14 | 366 | 22 | 19 |
| 21 | Crystal Growth and Design | 3 | 325 | 2.2K | 602 |
| 22 | CrystEngComm | 3 | 312 | 2.6K | 512 |
| 23 | Australian Journal of Chemistry | 2 | 301 | 536 | 46 |
| 24 | Theoretica Chimica Acta | 4 | 280 | 43 | 34 |
| 25 | Journal of Computational Chemistry | 5 | 268 | 388 | 580 |
| 26 | Journal of Computational Science | 3 | 221 | 46 | 40 |
| 27 | Propellants, Explosives, Pyrotechnics | 3 | 201 | 175 | 37 |
| 28 | Journal of Molecular Structure | 1 | 190 | 7.3K | 596 |
| 29 | Reviews in Computational Chemistry | 1 | 153 | 7 | 16 |
| 30 | Topics in Current Chemistry | 1 | 133 | 114 | 98 |
| 31 | Nano Letters | 1 | 124 | 14.9K | 14.7K |
| 32 | Journal of Chemical Sciences | 1 | 122 | 785 | 36 |
| 33 | Advances in Quantum Chemistry | 3 | 109 | 29 | 38 |
| 34 | Inorganic Chemistry | 1 | 94 | 15.5K | 9.3K |
| 35 | Fluid Phase Equilibria | 1 | 89 | 1.9K | 916 |
| 36 | Chemical Physics | 1 | 85 | 2.6K | 1.0K |
| 36 | Theoretical and Computational Chemistry | 6 | 85 | 2 | 13 |
| 38 | IUCrJ | 1 | 80 | 636 | 314 |
| 39 | Nature Chemistry | 1 | 65 | 1.6K | 5.7K |
| 40 | Faraday Discussions | 1 | 62 | 2.2K | 1.6K |
| 41 | Journal of Physical Chemistry Letters | 1 | 46 | 9.0K | 10.3K |
| 42 | Collection of Czechoslovak Chemical Communications | 3 | 44 | 245 | 235 |
| 42 | Israel Journal of Chemistry | 1 | 44 | 392 | 391 |
| 44 | Journal of the Indian Institute of Science | 1 | 41 | 18 | 19 |
| 45 | Journal of Molecular Graphics | 1 | 37 | 26 | 43 |
| 46 | Journal of Physical Chemistry B | 1 | 35 | 16.4K | 20.2K |
| 47 | Physical Review B | 1 | 24 | 32.2K | 35.5K |
| 47 | Toxicology Letters | 1 | 24 | 2.5K | 4.2K |
| 49 | Challenges and Advances in Computational Chemistry and Physics | 2 | 22 | 9 | 52 |
| 50 | Journal of Chemical Thermodynamics | 1 | 21 | 1.5K | 1.8K |
| 50 | Computational Chemistry - Reviews of Current Trends | 1 | 21 | 5 | 18 |
| 52 | Journal of the Chemical Society Chemical Communications | 1 | 19 | 1.3K | 1.9K |
| 53 | Molecules | 1 | 16 | 23.4K | 37.2K |
| 54 | Microelectronic Engineering | 1 | 14 | 2.2K | 3.3K |
| 54 | Journal of Physical Organic Chemistry | 2 | 14 | 477 | 1.5K |
| 54 | Molecular Engineering | 1 | 14 | 8 | 25 |
| 57 | Advances in Molecular Structure Research | 1 | 13 | 1 | 9 |
| 58 | Materials Research Society Symposia Proceedings | 1 | 12 | 7.0K | 1.8K |
| 58 | Central European Journal of Energetic Materials | 1 | 12 | 45 | 47 |
| 60 | New Journal of Chemistry | 1 | 8 | 11.3K | 25.1K |
| 60 | Journal of the Chemical Society Perkin Transactions II | 1 | 8 | 549 | 1.1K |
| 62 | ACS Symposium Series | 2 | 7 | 823 | 2.5K |
| 63 | Methods and Principles in Medicinal Chemistry | 1 | 5 | 1 | 2 |
| 64 | International Journal of Molecular Sciences | 1 | 4 | 38.5K | 63.5K |
| 65 | Inorganics | 1 | 3 | 277 | 1.6K |
| 66 | NATO ASI Series Series B: Physics | 1 | 2 | 193 | 266 |
| 67 | Journal of Energetic Materials | 1 | 1 | 153 | 466 |
