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