Zobrazeno 1 - 10
of 1 748
pro vyhledávání: '"Knowles, A. J."'
Autor:
Heßelmann, Andreas, Giner, Emmanuel, Reinhardt, Peter, Knowles, Peter J., Werner, Hans-Joachim, Toulouse, Julien
Publikováno v:
Journal of Computational Chemistry, 2024
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set b
Externí odkaz:
http://arxiv.org/abs/2309.10390
Autor:
Naeem, Muhammad, Sánchez Cruz, Ricardo J., Esquivel Neri, Miguel A., Ma, Yuemin, Amigó Borrás, Vicente, González, Gonzalo, Knowles, Alexander J., Gong, Wu, Harjo, Stefanus, Zhu, Yuntian T., Wang, Xun-Li, Romero-Resendiz, Liliana
Publikováno v:
In Materials Science & Engineering A November 2024 916
Autor:
Di Nardo, Antonello, Lim, Da-Rae, Ryoo, Soyoon, Kang, Hyeonjeong, Mioulet, Valerie, Wadsworth, Jemma, Knowles, Nick J., Kim, Jae-Myung, King, Donald P., Cha, Sang-Ho
Publikováno v:
In Infection, Genetics and Evolution October 2024 124
Autor:
Knowles, Peter J.
A new general approach is introduced for definining an optimum zero-order Hamiltonian for Rayleigh-Schr\"odinger perturbation theory. Instead of taking the operator directly from a model problem, it is constructed to be a best fit to the exact Hamilt
Externí odkaz:
http://arxiv.org/abs/2111.09271
Autor:
Grimme, Christoph, Ma, Kan, Kupec, Robin, Oskay, Ceyhun, White, Emma M.H., Knowles, Alexander J., Galetz, Mathias C.
Publikováno v:
In Surface & Coatings Technology 15 June 2024 485
Autor:
Knowles, Helen J., Vasilyeva, Alexandra, Sheth, Mihir, Pattinson, Oliver, May, Jonathan, Rumney, Robin M.H., Hulley, Philippa A., Richards, Duncan B., Carugo, Dario, Evans, Nicholas D., Stride, Eleanor
Publikováno v:
In Biomaterials March 2024 305
Autor:
Al-Rawahi, Wafa Ahmed, Elshafie, Elshafie Ibrahim, Baqir, Senan, Al-Ansari, Aliya, Wadsworth, Jemma, Hicks, Hayley M., Knowles, Nick J., Di Nardo, Antonello, King, Donald P., Zientara, Stephan, Al Salloom, Fajer, Sangula, Abraham, Bernelin-Cottet, Cindy, Bakkali-Kassimi, Labib, Al Riyami, Bahja
Publikováno v:
In Preventive Veterinary Medicine February 2024 223
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and we make p
Externí odkaz:
http://arxiv.org/abs/2010.04654