Find Research Outputs

Search in all content

Filters for Research Output

Search concepts
Selected filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2012
  • 2011

Author

  • C. Filippi
2019

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Dash, M., Feldt, J., Moroni, S., Scemama, A. & Filippi, C., 10 Sep 2019, In : Journal of chemical theory and computation. 15, 9, p. 4896-4906 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
4 Citations (Scopus)
13 Downloads (Pure)

Taming the complexity of donor-acceptor stenhouse adducts: Infrared motion pictures of the complete switching pathway

Zulfikri, H., Koenis, M. A. J., Lerch, M. M., Di Donato, M., Szymański, W., Filippi, C., Feringa, B. L. & Buma, W. J., 8 May 2019, In : Journal of the American Chemical Society. 141, 18, p. 7376-7384 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
6 Citations (Scopus)

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

Nifosì, R., Mennucci, B. & Filippi, C., 21 Sep 2019, In : Physical chemistry chemical physics. 21, 35, p. 18988-18998 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
2018

Efficient computation of excited states with quantum Monte Carlo

Dash, M. & Filippi, C., 2018.

Research output: Contribution to conferencePoster

Finding the key to accurate excited states in quantum Monte Carlo

Cuzzocrea, A., Feldt, J., Moroni, S., Scemama, A. & Filippi, C., 2018.

Research output: Contribution to conferencePoster

Modeling photo-excitations: Let’s play dice!

Dash, M. & Filippi, C., 2018.

Research output: Contribution to conferencePoster

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Dash, M., Moroni, S., Scemama, A. & Filippi, C., 14 Aug 2018, In : Journal of chemical theory and computation. 14, 8, p. 4176-4182 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
13 Citations (Scopus)
20 Downloads (Pure)

Photoprogramming Allostery in Human Serum Albumin

Putri, R. M., Zulfikri, H., Fredy, J. W., Juan, A., Tananchayakul, P., Cornelissen, J. J. L. M., Koay, M. S. T., Filippi, C. & Katsonis, N., 5 Jul 2018, In : Bioconjugate chemistry. 29, 7, p. 2215-2224 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
1 Citation (Scopus)
26 Downloads (Pure)

Wavefunctions for efficient geometry optimization in quantum Monte Carlo

Dash, M. & Filippi, C., 2018.

Research output: Contribution to conferencePoster

2017

Exciting the building blocks of organic solar cells

Dash, M. & Filippi, C., 17 Jan 2017, p. -.

Research output: Contribution to conferencePoster

Optimizing the energy with quantum Monte Carlo: A lower numerical scaling for Jastrow-Slater expansions

Assaraf, R., Moroni, S. & Filippi, C., 5 Sep 2017, In : Journal of chemical theory and computation. 13, 11, p. 5273-5281 9 p., 13.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
13 Citations (Scopus)
56 Downloads (Pure)
2016

Electrostatic versus resonance interactions in photoreceptor proteins: The case of rhodopsin

Guareschi, R., Valsson, O., Curutchet, C., Mennucci, B. & Filippi, C., 2016, In : Journal of physical chemistry letters. 7, 22, p. 4547-4553 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

17 Citations (Scopus)

Exciting the building blocks of organic solar cells

Dash, M., Briels, W. J. & Filippi, C., 11 Oct 2016, p. -.

Research output: Contribution to conferencePoster

Exciting the building blocks of organic solar cells

Dash, M., Briels, W. J. & Filippi, C., 6 Dec 2016, p. -.

Research output: Contribution to conferencePoster

Introducing QMC/MMpol: Quantum Monte Carlo in polarizable force fields for excited states

Guareschi, R., Zulfikri, H., Daday, C., Floris, F. M., Amovilli, C., Mennucci, B. & Filippi, C., 2016, In : Journal of chemical theory and computation. 12, 4, p. 1674-1683

Research output: Contribution to journalArticleAcademicpeer-review

16 Citations (Scopus)

Local multi-resonance description of excited states in quantum Monte Carlo

Zulfikri, H. & Filippi, C., 28 Aug 2016, p. -.

Research output: Contribution to conferencePoster

Multiple-resonance local wave functions for accurate excited states in quantum Monte Carlo

Zulfikri, H., Amovilli, C. & Filippi, C., 2016, In : Journal of chemical theory and computation. 12, 3, p. 1157-1168 12 p.

Research output: Contribution to journalArticleAcademicpeer-review

6 Citations (Scopus)
1 Downloads (Pure)

Multiscale modeling of photoreceptor proteins: Squeezing blood from stones

Zulfikri, H., Guareschi, R. & Filippi, C., 26 Sep 2016, p. -.

Research output: Contribution to conferencePoster

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

Filippi, C., Assaraf, R. & Moroni, S., 2016, In : Journal of chemical physics. 144, 194105, p. 194105- 194105.

Research output: Contribution to journalArticleAcademicpeer-review

19 Citations (Scopus)

Strategies for computing excited states of large molecules in quantum Monte Carlo

Zulfikri, H. & Filippi, C., 11 Sep 2016, p. -.

Research output: Contribution to conferencePoster

2015

Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein

Daday, C., Curutchet, C., Sinicropi, A., Mennucci, B. & Filippi, C., 2015, In : Journal of chemical theory and computation. 11, 10, p. 4825-4839 14 p.

Research output: Contribution to journalArticleAcademicpeer-review

46 Citations (Scopus)

Linear-scaling local wave functions for ground and excited states in quantum Monte Carlo: A route to large biomolecules

Zulfikri, H., Amovilli, C. & Filippi, C., 8 Jun 2015, p. -.

Research output: Contribution to conferencePoster

Modeling excited states in complex environments: Solving a polarizing

Guareschi, R., Daday, C., Zulfikri, H. & Filippi, C., 28 Sep 2015, p. -.

Research output: Contribution to conferencePoster

Multiple Lewis Resonance Structures for Accurate Excited-States in Quantum Monte Carlo

Zulfikri, H., Amovilli, C. & Filippi, C., 14 Dec 2015, p. -.

Research output: Contribution to conferencePoster

Multiple Lewis Resonance Structures for Accurate Excited-States in Quantum Monte Carlo

Zulfikri, H., Amovilli, C. & Filippi, C., 1 Dec 2015, p. -.

Research output: Contribution to conferencePoster

Quantum Monte Carlo with polarizable force fields (QMC/MMpol) for excited states in complex environments

Guareschi, R., Daday, C., Zulfikri, H., Amovilli, C., Floris, F. M. & Filippi, C., 8 Jun 2015, p. -.

Research output: Contribution to conferencePoster

Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

Valsson, O., Filippi, C. & Casida, M. E., 2015, In : Journal of chemical physics. 142, 144104, p. 144104- 13 p., 144104.

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)

Why is green fluorescent protein (not) green? A multiscale excited-state study

Daday, C., Sinicropi, A., Curutchet, C., Neugebauer, J. & Filippi, C., 9 Mar 2015, p. -.

Research output: Contribution to conferencePoster

2014

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

Floris, F. M., Filippi, C. & Amovilli, C., 2014, In : Journal of chemical physics. 140, p. 034109/1-034109/9 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)

Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

Fracchia, F., Filippi, C. & Amovilli, C., 2014, In : Journal of computational chemistry. 35, 1, p. 30-38 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

4 Citations (Scopus)

Practical schemes for accurate forces in quantum Monte Carlo

Moroni, S., Saccani, S. & Filippi, C., 2014, In : Journal of chemical theory and computation. 20, p. 4823-4829 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)
1 Downloads (Pure)

Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study

Guareschi, R., Floris, F. M., Amovilli, C. & Filippi, C., 2014, In : Journal of chemical theory and computation. 10, p. 5528-5537 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)

Wavefunction-in-density functional theory embedding for excited states: Which wavefunctions, which densities?

Daday, C., König, C., Neugebauer, J. & Filippi, C., 2014, In : ChemPhysChem. 15, p. 3205-3217 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)
2012

A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium

Floris, F., Filippi, C. & Amovilli, C., 2012, In : Journal of chemical physics. 137, 7, p. 075102-1-075102-12 12 p., 075102.

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

Filippi, C., Buda, F., Guidoni, L. & Sinicropi, A., 2012, In : Journal of chemical theory and computation. 8, 1, p. 112-124 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

66 Citations (Scopus)

Excitation energies of retinal chromophores: Critical role of the structural model

Valsson, O., Angeli, C. & Filippi, C., 2012, In : Physical chemistry chemical physics. 14, 31, p. 11015-11020 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

45 Citations (Scopus)

Full Configuration Interaction excitations of ethene and butadiene: Resolution of an ancient question

Daday, C., Smart, S., Booth, G. H., Alavi, A. & Filippi, C., 2012, In : Journal of chemical theory and computation. 8, 11, p. 4441-4451 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

48 Citations (Scopus)

Gas-Phase Retinal Spectroscopy: Temperature Effects Are But a Mirage

Valsson, O. & Filippi, C., 2012, In : Journal of physical chemistry letters. 3, 7, p. 908-912 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

18 Citations (Scopus)

Multiscale modelling of photosensitive systems in a new light

Daday, C. & Filippi, C., 18 Sep 2012, p. -.

Research output: Contribution to conferencePoster

Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach

Fracchia, F., Filippi, C. & Amovilli, C., 2012, In : Journal of chemical theory and computation. 8, 6, p. 1943-1951 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

28 Citations (Scopus)
2011

\Color vision from first principles

Valsson, O. & Filippi, C., 27 Sep 2011, p. -.

Research output: Contribution to conferencePoster

Color tuning of retinal chromophore by Rhodopsin protein environment

Valsson, O. & Filippi, C., 14 Mar 2011, p. -.

Research output: Contribution to conferencePoster

Color vision from first principles

Valsson, O. & Filippi, C., 28 Nov 2011, p. -.

Research output: Contribution to conferencePoster

Electronic excitations of simple cyanine dyes: Reconciling density functional and wave function methods

Send, R., Valsson, O. & Filippi, C., 2011, In : Journal of chemical theory and computation. 7, p. 444-455 12 p.

Research output: Contribution to journalArticleAcademicpeer-review

Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

Send, R., Valsson, O. & Filippi, C., 2011, In : Journal of chemical theory and computation. 7, 2, p. 444-455

Research output: Contribution to journalArticleAcademic

94 Citations (Scopus)

Predicting color tuning in opsin proteins: A difficult case for first-principle methods?

Valsson, O. & Filippi, C., 5 Sep 2011, p. -.

Research output: Contribution to conferencePoster

Predicting color tuning in posin proteints: A difficult case for first-principle methods?

Valsson, O. & Filippi, C., 5 Sep 2011, p. -.

Research output: Contribution to conferencePoster