Publications


This page lists the publications of the CCP group for the last few years.

For comprehensive lists, please visit the pages of Menno Bokdam, Wim Briels, Geert Brocks, Claudia Filippi, and Linn Leppert.

2022
  • S. Mohanakumar, H. Kriegs, W. J. Briels, and S. Wiegand
    Overlapping hydration shells in salt solutions causing non-monotonic Soret coefficients with varying concentration
    Phys. Chem. Chem. Phys. (2022) DOI: 10.1039/D2CP04089A
  • S. Shepard, R. L. Panades-Barrueta, S. Moroni, A. Scemama, and C. Filippi
    Double excitation energies from quantum Monte Carlo using state-specific energy optimization
    J. Chem. Theory Comput. 18, 11, 6722–6731 (2022) DOI: 10.1021/acs.jctc.2c0076
  • R. Matheu, F. Ke, A. Breidenbach, N. Wolf, Y. Lee, Z. Liu, L. Leppert, Y. Lin, H. Karunadasa
    Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High-Pressure Conductivity through Redox-Active Molecules
    Ang. Chem. Int. Ed. e202202911 (2022) DOI: 10.1002/anie.202202911
  • V. R. Ahuja, J. van der Gucht, and W. Briels
    Large Scale Hydrodynamically Coupled Brownian Dynamics Simulations of Polymer Solutions Flowing through Porous Media
    Polymers 14, 1422 (2022) DOI: 10.3390/polym14071422
  • M. Dvorak, B. Baumeier, D. Golze, L. Leppert, and P. Rinke
    Editorial: Many-Body Green’s functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems
    Front. Chem. 10, 866492 (2022) DOI: 10.3389/fchem.2022.866492
  • A. Cuzzocrea, S. Moroni, A. Scemama, and C. Filippi
    Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
    J. Chem. Theory Comput. 18, 1089–1095 (2022) DOI: 0.1021/acs.jctc.1c01162
  • J. van Rhijn, C. Filippi, S. de Palo, and S. Moroni
    Energy derivatives in real-space diffusion Monte Carlo
    J. Chem. Theory Comput. 18, 118-123 (2022) DOI: 10.1021/acs.jctc.1c00496
  • J. Lahnsteiner and M. Bokdam
    Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: CsPbBr3 a phonon liquid with Cs rattlers
    Phys. Rev. B 105, 024302 (2022) DOI: 10.1103/PhysRevB.105.024302
2021
  • S. Hammon, L. Leppert, and S. Kümmel
    Magnetic Moment Quenching in Small Pd Clusters in Solution
    Eur. Phys. J. D 75, 309 (2021) DOI: 10.1140/epjd/s10053-021-00322-1
  • P. D. Mitev, W. J. Briels, and K. Hermansson
    Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2
    J. Phys. Chem. B 125, 13886−13895 (2021) DOI: 10.1021/acs.jpcb.1c06123
  • R.-I. Biega, L. Leppert
    Halogen vacancy migration at surfaces of CsPbBr3 perovskites: insights from density functional theory
    J. Phys. Energy 3, 034017 (2021). DOI: 10.1088/2515-7655/ac10fe
  • M. Dash, S. Moroni, C. Filippi, and A. Scemama
    Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
    J. Chem. Theory Comput. 17 3426–3434 (2021) DOI: 10.1021/acs.jctc.1c00212
  • J. K. G. Dhont, W. Briels, and G. W. Park
    Motility-Induced Inter-Particle Correlations and Dy- namics: a Microscopic Approach for Active Brownian Particles
    Soft Matter 17, 5613-5632 (2021). DOI: 10.1039/D1SM00426C.
  • Z. Hashemi, L. Leppert
    Assessment of the Ab Initio Bethe-Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls
    J. Phys. Chem. A 125, 2163-2172 (2021). DOI: 10.1021/acs.jpca.1c01240
  • R.-I. Biega, M. Filip, L. Leppert, J.B. Neaton
    Chemically-Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites
    J. Phys. Chem. Lett. 12, 2057-2063 (2021). DOI: 10.1021/acs.jpclett.0c03579
  • T. Branquinho de Queiroz, E. R. de Figueroa, M. D. Coutinho-Neto, C. D. Maciel, E. Tapavicza, Z. Hashemi, L. Leppert
    First principles theoretical spectroscopy of Methylene Blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent
    J. Chem. Phys. 154, 044106 (2021). DOI: 10.1063/5.0029727
  • S. Girdzis, Y. Lin, L. Leppert, A. Slavney, S. Park, K. Chapman, H. Karunadasa, W. Mao
    Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression
    J. Phys. Chem. Lett. 12, 532-536 (2021). DOI: 10.1021/acs.jpclett.0c03412
2020
  • A. Cuzzocrea, A. Scemama, W. J. Briels, S. Moroni, and C. Filippi
    Variational principles in quantum Monte Carlo: the troubled story of variance minimization
    J. Chem. Theory Comput. 16, 4203–4212 (2020). DOI: 10.1021/acs.jctc.0c00147
  • G.-J. Linker, P. T. van Duijnen, and R. Broer
    Understanding trends in molecular bond angles
    J. Phys. Chem. A 124, 1306-1311 (2020). DOI: 10.1021/acs.jpca.9b10248
  • J. Feldt and C. Filippi
    Excited-state calculations with quantum Monte Carlo
    in Quantum Chemistry and Dynamics of Excited States: Methods and Applications
    edited by R. Lindh and L. Gonzalez (Wiley, 2020). arXiv:2002.03622
2019
  • J. Hendricks, A. Louhichi, V. Metri, R. Fournier, N. Reddy, L. Bouteiller, M. Cloitre, C. Clasen, D. Vlassopoulos, and W. J. Briels
    Nonmonotonic Stress Relaxation after Cessation of Steady Shear Flow in Supramolecular Assemblies
    Phys. Rev. Lett. 123, 218003 (2019). DOI: 10.1103/PhysRevLett.123.218003
  • R. Nifosì, B. Mennucci, and C. Filippi
    The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation
    Phys. Chem. Chem. Phys. 21, 18988-18998 (2019). DOI: 10.1039/C9CP03722E
  • M. Dash, J. Feldt, S. Moroni, A. Scemama, and C. Filippi
    Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
    J. Chem. Theory Comput. 15, 4896-4906 (2019). DOI: 10.1021/acs.jctc.9b00476
  • H. Zulfikri, M. A. J. Koenis, M. M. Lerch, M. Di Donato, W. Szymanski, C. Filippi, B. L. Feringa, and W. J. Buma
    Taming the complexity of donor–acceptor Stenhouse adducts: IR motion pictures of the complete switching pathway
    J. Am. Chem. Soc. 141, 7376–7384 (2019). DOI: 10.1021/jacs.9b00341
  • V. Metri and W. J. Briels
    Brownian dynamics investigation of the Boltzmann superposition principle for orthogonal superposition rheology
    J. Phys. Chem. 150, 014903 (2019) DOI: 0.1063/1.5080333