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Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science.
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2019
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B. M. Flöser, Y. Guo, C. Riplinger, F. Tuczek, and F. Neese, Detailed pair natural orbital-based coupled cluster studies of spin crossover energetics, J. Chem. Theory Comput. 16
2020
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M. Kállay, P. R. Nagy, D. Mester, Z. Rolik, G. Samu, J. Csontos, J. Csóka, P. B. Szabó, L. Gyevi-Nagy, B. Hégely, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P. D. Mezei, and Á. Ganyecz, The MRCC program system: Accurate quantum chemistry from water to proteins, J. Chem. Phys. 152
2020
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2020
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2020
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