Expertises
Excitation
Proteins
Proteins
Wave Functions
Energy
Wave Functions
Wave Functions
Proteins
Verbonden aan
Publicaties
Recent
Putri, R. M., Zulfikri, H., Fredy, J. W., Juan, A., Tananchayakul, P., Cornelissen, J. J. L. M., ... Katsonis, N. (2018). Photoprogramming Allostery in Human Serum Albumin. Bioconjugate chemistry, 29(7), 2215-2224. DOI: 10.1021/acs.bioconjchem.8b00184
Dash, M., Moroni, S., Scemama, A., & Filippi, C. (2018). Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo. Journal of chemical theory and computation, 14(8), 4176-4182. DOI: 10.1021/acs.jctc.8b00393
Assaraf, R., Moroni, S., & Filippi, C. (2017). Optimizing the energy with quantum Monte Carlo: A lower numerical scaling for Jastrow-Slater expansions. Journal of chemical theory and computation, 13(11), 5273-5281. [13]. DOI: 10.1021/acs.jctc.7b00648
Filippi, C., Assaraf, R., & Moroni, S. (2016). Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo. Journal of chemical physics, 144(194105), 194105-. [194105]. DOI: 10.1063/1.4948778
Guareschi, R., Zulfikri, H., Daday, C., Floris, F. M., Amovilli, C., Mennucci, B., & Filippi, C. (2016). Introducing QMC/MMpol: Quantum Monte Carlo in polarizable force fields for excited states. Journal of chemical theory and computation, 12(4), 1674-1683. DOI: 10.1021/acs.jctc.6b00044
Guareschi, R., Valsson, O., Curutchet, C., Mennucci, B., & Filippi, C. (2016). Electrostatic versus resonance interactions in photoreceptor proteins: The case of rhodopsin. Journal of physical chemistry letters, 7(22), 4547-4553. DOI: 10.1021/acs.jpclett.6b02043
Zulfikri, H., Amovilli, C., & Filippi, C. (2016). Multiple-resonance local wave functions for accurate excited states in quantum Monte Carlo. Journal of chemical theory and computation, 12(3), 1157-1168. DOI: 10.1021/acs.jctc.5b01077
Zulfikri, H., Guareschi, R., & Filippi, C. (2016). Multiscale modeling of photoreceptor proteins: Squeezing blood from stones. -. Poster session presented at MESA+ Meeting 2016, Enschede, Netherlands.
Pure Link
Vakken
Contactgegevens
Bezoekadres
Universiteit Twente
Faculteit Technische Natuurwetenschappen
Carré
(gebouwnr. 15), kamer C4031
Hallenweg 23
7522NH Enschede
Postadres
Universiteit Twente
Faculteit Technische Natuurwetenschappen
Carré
C4031
Postbus 217
7500 AE Enschede