Zobrazeno 1 - 10
of 307
pro vyhledávání: '"Stein, Christopher"'
Autor:
Moradi, Siyavash, Tomann, Rebecca, Hendrix, Josie, Head-Gordon, Martin, Stein, Christopher J.
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin parameter
Externí odkaz:
http://arxiv.org/abs/2405.05761
Autor:
Bogo, Nicola, Stein, Christopher J.
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the high accura
Externí odkaz:
http://arxiv.org/abs/2405.01382
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower computational
Externí odkaz:
http://arxiv.org/abs/2306.09488
The lack of a procedure to determine equilibrium thermodynamic properties of a small system interacting with a bath is frequently seen as a weakness of conventional statistical mechanics. A typical example for such a small system is a solute surround
Externí odkaz:
http://arxiv.org/abs/2212.07544
Autor:
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Publikováno v:
J. Chem. Phys. 158, 084803 (2023)
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be automated, w
Externí odkaz:
http://arxiv.org/abs/2211.14688
Autor:
Andersson, Daniel, Stein, Christopher
Syfte: Syftet med denna studie är att undersöka nivån av personliga egenskaper enligt Big five-modellen, samt huruvida dessa egenskaper korrelerar med prestation och välmående hos fastighetsmäklare. Metod: Denna studie bygger på en kvantitativ
Externí odkaz:
http://urn.kb.se/resolve?urn=urn:nbn:se:hig:diva-38822
Autor:
Haghighatlari, Mojtaba, Li, Jie, Guan, Xingyi, Zhang, Oufan, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Liu, Meili, Head-Gordon, Martin, Bertels, Luke, Hao, Hongxia, Leven, Itai, Head-Gordon, Teresa
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors, and physics-
Externí odkaz:
http://arxiv.org/abs/2108.02913
Publikováno v:
In African Journal of Emergency Medicine June 2024 14(2):75-83