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pro vyhledávání: '"Vaucher, Alain"'
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Autor:
Bosia, Francesco, Zheng, Peikun, Vaucher, Alain, Weymuth, Thomas, Dral, Pavlo O., Reiher, Markus
Publikováno v:
J. Chem. Phys. 158, 054118 (2023)
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual screening,
Externí odkaz:
http://arxiv.org/abs/2211.14392
Autor:
Schwaller, Philippe, Probst, Daniel, Vaucher, Alain C., Nair, Vishnu H., Kreutter, David, Laino, Teodoro, Reymond, Jean-Louis
Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and efficient navigation through chemical reaction space. However, the clas
Externí odkaz:
http://arxiv.org/abs/2012.06051
Autor:
Amabilino, Silvia, Bratholm, Lars A., Bennie, Simon J., Vaucher, Alain C., Reiher, Markus, Glowacki, David R.
Publikováno v:
J. Phys. Chem. A 123 (2019) 4486-4499
Whilst the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies has resulted in a paradigm shift which places increasing value on issues related to data c
Externí odkaz:
http://arxiv.org/abs/1901.05417
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net
Externí odkaz:
http://arxiv.org/abs/1811.09621
Akademický článek
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Publikováno v:
J. Phys. Chem. A 123 (2019) 385-399
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches dif
Externí odkaz:
http://arxiv.org/abs/1810.07490
Publikováno v:
Int. J. Quantum Chem. 118 (2018) e25799
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency comes at the
Externí odkaz:
http://arxiv.org/abs/1806.06147
Autor:
Vaucher, Alain C., Reiher, Markus
Publikováno v:
J. Chem. Theory Comput. 2018, 14, 3091-3099
Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination. We introduce a new double-ended method that optimizes reaction paths d
Externí odkaz:
http://arxiv.org/abs/1802.05669
Publikováno v:
J. Chem. Theory Comput., 2018, 14 (4), pp 2052-2062
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the constructio
Externí odkaz:
http://arxiv.org/abs/1801.02100
Autor:
Vaucher, Alain C., Reiher, Markus
Publikováno v:
J. Chem. Theory Comput., 2017, 13 (3), pp 1219-1228
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored that multipl
Externí odkaz:
http://arxiv.org/abs/1701.00128