The ORCA program system

Planning chemical syntheses with deep neural networks and symbolic AI

Segler, M. H. S., Preuss, M., & Waller, M. P. (2018) · Nature · doi:10.1038/nature25978 · Cited by 1,847

From DFT to machine learning: recent approaches to materials science–a review

Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238

Excitonic effects from geometric order and disorder explain broadband optical absorption in eumelanin

Chen, C.-T., Chuang, C., Cao, J., Ball, V., Ruch, D., & Buehler, M. J. (2014) · Nature Communications · doi:10.1038/ncomms4859 · Cited by 199

Magnetic field effects in biology from the perspective of the radical pair mechanism

Zadeh-Haghighi, H., & Simon, C. (2022) · Journal of The Royal Society Interface · doi:10.1098/rsif.2022.0325 · Cited by 197

Efficient search of compositional space for hybrid organic–inorganic perovskites via Bayesian optimization

Herbol, H. C., Hu, W., Frazier, P., Clancy, P., & Poloczek, M. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0106-7 · Cited by 121

Orbital optimized unitary coupled cluster theory for quantum computer

Mizukami, W., Mitarai, K., Nakagawa, Y. O., Yamamoto, T., Yan, T., & Ohnishi, Y.-Y. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033421 · Cited by 116

Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated[Co(terpy)2]2+

Biasin, E., van Driel, T. B., Kjær, K. S., Dohn, A. O., Christensen, M., Harlang, T., Chabera, P., Liu, Y., Uhlig, J., Pápai, M., et al. (2016) · Physical Review Letters · doi:10.1103/physrevlett.117.013002 · Cited by 108

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, L., Antalík, A., Brabec, J., Neese, F., Legeza, Ö., & Pittner, J. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b01908 · Cited by 102

Decomposition kinetics of perfluorinated sulfonic acids

Khan, M. Y., So, S., & da Silva, G. (2020) · Chemosphere · doi:10.1016/j.chemosphere.2019.124615 · Cited by 101

From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics

Koopman, J., & Grimme, S. (2021) · Journal of the American Society for Mass Spectrometry · doi:10.1021/jasms.1c00098 · Cited by 80

Carbon Tunneling in the Automerization of Cyclo[18]carbon

Nandi, A., Solel, E., & Kozuch, S. (2020) · Chemistry – A European Journal · doi:10.1002/chem.201904929 · Cited by 64

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Raiteri, P., Schuitemaker, A., & Gale, J. D. (2020) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.0c01582 · Cited by 63

Aggregation induced emission luminogen bacteria hybrid bionic robot for multimodal phototheranostics and immunotherapy

Zhu, L., Song, G., Zhang, W., Wu, Y., Chen, Y., Song, J., Wang, D., Li, G., Tang, B. Z., & Li, Y. (2025) · Nature Communications · doi:10.1038/s41467-025-57533-y · Cited by 63

Revealing the Charge Transport Mechanism in Polymerized Ionic Liquids: Insight from High Pressure Conductivity Studies

Wojnarowska, Z., Feng, H., Diaz, M., Ortiz, A., Ortiz, I., Knapik-Kowalczuk, J., Vilas, M., Verdía, P., Tojo, E., Saito, T., et al. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b01658 · Cited by 43

Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13

Huber, P., Studt, F., & Plessow, P. N. (2022) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.2c00668 · Cited by 39

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

Jiang, W., Athanasiadou, D., Zhang, S., Demichelis, R., Koziara, K. B., Raiteri, P., Nelea, V., Mi, W., Ma, J.-A., Gale, J. D., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-10383-x · Cited by 37

Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites

Berger, F., Rybicki, M., & Sauer, J. (2023) · ACS Catalysis · doi:10.1021/acscatal.2c05493 · Cited by 30

Silicon incorporation in polymethine dyes

Pengshung, M., Neal, P., Atallah, T. L., Kwon, J., Caram, J. R., Lopez, S. A., & Sletten, E. M. (2020) · Chemical Communications · doi:10.1039/c9cc09671j · Cited by 26

Solvent water interactions within the active site of the membrane type I matrix metalloproteinase.

Decaneto, E., Vasilevskaya, T., Kutin, Y., Ogata, H., Grossman, M., Sagi, I., Havenith, M., Lubitz, W., Thiel, W., & Cox, N. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp05572b · Cited by 23

An Aminoimidazole Radical Intermediate in the Anaerobic Biosynthesis of the 5,6-Dimethylbenzimidazole Ligand to Vitamin B12

Gagnon, D. M., Stich, T. A., Mehta, A. P., Abdelwahed, S. H., Begley, T. P., & Britt, R. D. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b05686 · Cited by 21

Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase

Dawson, C. D., Irwin, S. M., Backman, L. R. F., Le, C., Wang, J. X., Vennelakanti, V., Yang, Z., Kulik, H. J., Drennan, C. L., & Balskus, E. P. (2021) · Cell Chemical Biology · doi:10.1016/j.chembiol.2021.03.001 · Cited by 21

Structural framework for the understanding spectroscopic and functional signatures of the cyanobacterial Orange Carotenoid Protein families

Sluchanko, N. N., Maksimov, E. G., Slonimskiy, Y. B., Varfolomeeva, L. A., Bukhanko, A. Y., Egorkin, N. A., Tsoraev, G. V., Khrenova, M. G., Ge, B., Qin, S., et al. (2024) · International Journal of Biological Macromolecules · doi:10.1016/j.ijbiomac.2023.127874 · Cited by 18

Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein‐Ligand Binding Interfaces in Solution**

Platzer, G., Ptaszek, A. L., Böttcher, J., Fuchs, J. E., Geist, L., Braun, D., McConnell, D. B., Konrat, R., Sánchez‐Murcia, P. A., & Mayer, M. (2024) · ChemPhysChem · doi:10.1002/cphc.202300636 · Cited by 8

High level potential energy surface and mechanism of Al(CH 3 ) 2 OCH 3 -promoted lactone polymerization: initiation and propagation

Vogt-Geisse, S., Mata, R. A., & Toro-Labbé, A. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp00809k · Cited by 5

A thermodynamic atlas of carbon redox chemical space

(2018) · doi:10.1101/245811 · Cited by 4