Computational Materials Physics

Publications

Publications per year 1976 2000 2001 2002 2003 2004 2005 2006 2008 2009 2010 2014 2024

• 930 Article
• 61 Contribution to proceedings
• 34 Meeting abstract/Conference paper
• 15 Review
• 38 More
  • 8 Editorial
  • 7 Correction
  • 6 Chapter
  • 6 Short communication
  • 5 Newspaper/Magazine article
  • 3 Working paper
  • 2 Preprint
  • 1 Other

Publications per year

Publications per year

Search results

• 2024

  A Multitechnique Study of C₂H₄ Adsorption on a Model Single-Atom Rh₁ Catalyst

  Wang, C., Sombut, P., Puntscher, L., Ulreich, M., Pavelec, J., Rath, D., Balajka, J., Meier, M., Schmid, M., Diebold, U., Franchini, C. & Parkinson, G. S., 19 Sep 2024, In: Journal of Physical Chemistry C. 128, 37, p. 15404-15411 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Analytic method for quadratic polarons in nonparabolic bands

  Klimin, S. N., Tempere, J., Houtput, M., Ragni, S., Hahn, T., Franchini, C. & Mishchenko, A. S., 15 Aug 2024, In: Physical Review B. 110, 7, 13 p., 075107.

  Publications: Contribution to journal › Article › Peer Reviewed

• CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst

  Wang, C., Sombut, P., Puntscher, L., Jakub, Z., Meier, M., Pavelec, J., Bliem, R., Schmid, M., Diebold, U., Franchini, C. & Parkinson, G. S., 15 Apr 2024, In: Angewandte Chemie - International Edition. 63, 16, 9 p., e202317347.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

  Schmiedmayer, B. & Kresse, G., 28 Aug 2024, In: Journal of Chemical Physics. 161, 8, 10 p., 084703.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Extending the definition of atomic basis sets to atoms with fractional nuclear charge

  Domenichini, G., 28 Mar 2024, In: Journal of Chemical Physics. 160, 12, 7 p., 124107.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Global sampling of Feynman's diagrams through normalizing flow

  Leoni, L. & Franchini, C., Jul 2024, In: Physical Review Research. 6, 3, 8 p., 033041.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

  Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., & 25 othersKresse, G., Kühne, T. D., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Müller, T. M. A., Petretto, G., Pickard, C. J., Poncé, S., Rignanese, G. M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B. & Pizzi, G., Jan 2024, In: Nature Reviews Physics. 6, p. 45–58 14 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• Impact of noise on inverse design: the case of NMR spectra matching

  Lemm, D., von Rudorff, G. F. & Anatole von Lilienfeld, O., Jan 2024, In: Digital Discovery. 3, 1, p. 136-144 9 p., 136-144.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Layer-by-layer phase transformation in Ti₃O₅ revealed by machine-learning molecular dynamics simulations

  Liu, M., Wang, J., Hu, J., Liu, P., Niu, H., Yan, X., Li, J., Yan, H., Yang, B., Sun, Y., Chen, C., Kresse, G., Zuo, L. & Chen, X. Q., 9 Apr 2024, In: Nature Communications. 15, 10 p., 3079.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Machine learning-aided first-principles calculations of redox potentials

  Jinnouchi, R., Karsai, F. & Kresse, G., 20 May 2024, In: npj Computational Materials. 10, 1, 11 p., 107.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Machine learning-based prediction of polaron-vacancy patterns on the TiO₂(110) surface

  Birschitzky, V. C., Sokolović, I., Prezzi, M., Palotás, K., Setvín, M., Diebold, U., Reticcioli, M. & Franchini, C., 6 May 2024, In: npj Computational Materials. 10, 1, 9 p., 89.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Molecular hydrogen in the N-doped LuH₃ system as a possible path to superconductivity

  Tresca, C., Forcella, P. M., Angeletti, A., Ranalli, L., Franchini, C., Reticcioli, M. & Profeta, G., Aug 2024, In: Nature Communications. 15, 1, 7 p., 7283.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO₃ (M = Ti-Ni) and La₂CuO₄

  Liu, C. Y., Celiberti, L., Decker, R., Ruotsalainen, K., Siewierska, K., Kusch, M., Wang, R. P., Kim, D. J., Olaniyan, I. I., Di Castro, D., Tomiyasu, K., van der Minne, E., Birkhölzer, Y. A., Kiens, E. M., van den Bosch, I. C. G., Patil, K. N., Baeumer, C., Koster, G., Lazemi, M., de Groot, F. M. F., & 3 othersDubourdieu, C., Franchini, C. & Föhlisch, A., 14 May 2024, In: Communications Physics. 7, 1, 7 p., 156.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Quasiparticle and excitonic properties of monolayer SrTiO₃

  Varrassi, L., Liu, P. & Franchini, C., Feb 2024, In: Physical Review Materials. 8, 2, 10 p., 024001.

  Publications: Contribution to journal › Article › Peer Reviewed

• Solving Millions of Eigenvectors in Large-Scale Quantum-Many-Body-Theory Computations

  Tal, A., Marsman, M., Kresse, G., Anders, A., Rodriguez, S., Kim, K., Kalinkin, A., Romanenko, A., Noack, M., Atkinson, P. & Maintz, S., 10 May 2024, ISC High Performance 2024 Research Paper Proceedings (39th International Conference): Hamburg, Germany, May 12 - 16, 2024. Hamburg: Prometeus GmbH, 11 p.

  Publications: Contribution to book › Contribution to proceedings › Peer Reviewed

  Open Access

• Spin-orbital Jahn-Teller bipolarons

  Celiberti, L., Fiore Mosca, D., Allodi, G., Pourovskii, L. V., Tassetti, A., Forino, P. C., Cong, R., Garcia, E., Tran, P. M., Renzi, R. D., Woodward, P. M., Mitrović, V. F., Sanna, S. & Franchini, C., 18 Mar 2024, In: Nature Communications. 15, 9 p., 2429.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Stoichiometric reconstruction of the Al₂O₃(0001) surface

  Hütner, J. I., Conti, A., Kugler, D., Mittendorfer, F., Kresse, G., Schmid, M., Diebold, U. & Balajka, J., 13 Sep 2024, In: Science. 385, 6714, p. 1241-1244 4 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• The Mott transition in the 5d¹ compound Ba₂NaOsO₆: a DFT+DMFT study with PAW spinor projectors

  Fiore Mosca, D., Schnait, H., Celiberti, L., Aichhorn, M. & Franchini, C., 30 Jan 2024, In: Computational Materials Science. 233, 6 p., 112764.

  Publications: Contribution to journal › Article › Peer Reviewed

• Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

  Sukurma, Z., Schlipf, M., Humer, M., Taheridehkordi, A. & Kresse, G., 28 May 2024, In: Journal of Chemical Theory and Computation. 20, 10, p. 4205–4217 13 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Ultrastrong Coupling between Polar Distortion and Optical Properties in Ferroelectric MoBr₂O₂

  Li, Z., Varrassi, L., Yang, Y., Franchini, C., Bellaiche, L. & He, J., 5 Jun 2024, In: Journal of the American Chemical Society. 146, 22, p. 15411–15419 9 p.

  Publications: Contribution to journal › Article › Peer Reviewed
• 2023

  Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface

  Vörös, D., Angeletti, A., Franchini, C., Mai, S. & González, L., 30 Nov 2023, In: Journal of Physical Chemistry C. 127, 47, p. 22964-22974 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Adsorption 100%
  • Silicon Dioxide 100%
  • Surface 100%
  • Glass 100%
  • Stilbene 50%

• A Multitechnique Study of C₂H₄ Adsorption on Fe₃O₄(001)

  Puntscher, L., Sombut, P., Wang, C., Ulreich, M., Pavelec, J., Rafsanjani-Abbasi, A., Meier, M., Lagin, A., Setvin, M., Diebold, U., Franchini, C., Schmid, M. & Parkinson, G. S., 21 Sep 2023, In: Journal of Physical Chemistry C. 127, 37, p. 18378-18388 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Adsorption 100%
  • Ethylene 100%
  • Molecule 57%
  • Desorption 57%
  • Reaction Temperature 42%

• Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

  Corrias, M., Papa, L., Sokolović, I., Birschitzky, V., Gorfer, A., Setvín, M., Schmid, M., Diebold, U., Reticcioli, M. & Franchini, C., 8 Feb 2023, In: Machine Learning: Science and Technology. 4, 1, 9 p., 015015.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Clustering Algorithm 100%
  • Complexity 100%
  • Domains 100%
  • Machine Learning Technique 100%
  • Material Surface 100%

• Band-gap trend of corundum oxides α - M₂O₃ (M = Co, Rh, Ir): An ab initio study

  Cai, X., Wei, S. H., Deák, P., Franchini, C., Li, S. S. & Deng, H. X., 15 Aug 2023, In: Physical Review B. 108, 7, 6 p., 075137.

  Publications: Contribution to journal › Article › Peer Reviewed

• Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules: Journal of Chemical Theory and Computation

  Sukurma, Z., Schlipf, M., Humer, M., Taheridehkordi, A. & Kresse, G., 8 Aug 2023, In: Journal of Chemical Theory and Computation. 19, 15, p. 4921–4934 14 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

  Liu, P., Wang, J., Avargues, N., Verdi, C., Singraber, A., Karsai, F., Chen, X-Q. & Kresse, G., 17 Feb 2023, In: Physical Review Letters. 130, 7, 6 p., 078001.

  Publications: Contribution to journal › Article › Peer Reviewed

• Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials

  Kyvala, L., Angeletti, A., Franchini, C. & Dellago, C., 14 Dec 2023, In: Journal of Physical Chemistry C. 127, 49, p. 23743-23751 9 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba₂Na_1−xCa_xOsO₆

  Cong, R., Garcia, E., Forino, P. C., Tassetti, A., Allodi, G., Reyes, A. P., Tran, P. M., Woodward, P. M., Franchini, C., Sanna, S. & Mitrović, V. F., Aug 2023, In: Physical Review Materials. 7, 8, 16 p., 084409.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Insulators 100%
  • Symmetry 100%
  • Spin-Orbit Coupling 100%
  • Ground State 50%
  • Degrees of Freedom 50%

• Electronic correlations and universal long-range scaling in kagome metals

  Di Sante, D., Kim, B., Hanke, W., Wehling, T., Franchini, C., Thomale, R. & Sangiovanni, G., Jan 2023, In: Physical Review Research. 5, 1, 7 p., L012008.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Encrypted machine learning of molecular quantum properties

  Weinreich, J., Rudorff, G. F. V. & Lilienfeld, O. A. V., Jun 2023, In: Machine Learning: Science and Technology. 4, 2, 13 p., 025017.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Models 100%
  • Machine Learning 100%
  • Evaluation Models 40%
  • Kernel Ridge Regression 20%
  • Fully Homomorphic Encryption 20%

• Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

  Karandashev, K., Weinreich, J., Heinen, S., Arismendi Arrieta, D. J., von Rudorff, G. F., Hermansson, K. & von Lilienfeld, O. A., 12 Dec 2023, In: Journal of Chemical Theory and Computation. 19, 23, p. 8861-8870 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Optimization 100%
  • Electrolyte 100%
  • Sampling 50%
  • Procedure 33%
  • Number 16%

• Excitons in mesoscopically reconstructed moiré heterostructures

  Zhao, S., Li, Z., Huang, X., Rupp, A., Göser, J., Vovk, I. A., Kruchinin, S. Y., Watanabe, K., Taniguchi, T., Bilgin, I., Baimuratov, A. S. & Högele, A., Jun 2023, In: Nature Nanotechnology. 18, 6, p. 572–579 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt

  Ergönenç Yavas, Z., Cevher, D., Silis, H. T., Cirpan, A., Gülseren, O. & Franchini, C., 13 Apr 2023, In: Journal of Physical Chemistry C. 127, 14, p. 6813–6824 12 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• Improved decision making with similarity based machine learning: applications in chemistry

  Lemm, D., Falk von Rudorff, G. & Anatole von Lilienfeld, O., 1 Dec 2023, In: Machine Learning: Science and Technology. 4, 4, 15 p., 045043.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Learning System 100%
  • Molecular Design 25%
  • Chemical Compound 25%
  • Rosenbrock Function 25%
  • Intrinsic Dimensionality 25%

• Machine Learning Density Functionals from the Random-Phase Approximation

  Riemelmoser, S., Verdi, C., Kaltak, M. & Kresse, G., 24 Oct 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 7287-7299 13 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Molecular Hessian matrices from a machine learning random forest regression algorithm

  Domenichini, G. & Dellago, C., 21 Nov 2023, In: Journal of Chemical Physics. 159, 19, 12 p., 194111 .

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Hessian Matrix 100%
  • Translational Invariance 33%

• Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)

  Kraushofer, F., Meier, M., Jakub, Z., Hütner, J., Balajka, J., Hulva, J., Schmid, M., Franchini, C., Diebold, U. & Parkinson, G. S., 6 Apr 2023, In: Journal of Physical Chemistry Letters. 14, 13, p. 3258-3265 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Pb₉Cu(PO₄)₆O is a charge-transfer semiconductor

  Celiberti, L., Varrassi, L. & Franchini, C., 15 Nov 2023, In: Physical Review B. 108, 20, 4 p., L201117.

  Publications: Contribution to journal › Article › Peer Reviewed

• Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

  Taheridehkordi, A., Schlipf, M., Sukurma, Z., Humer, M., Grüneis, A. & Kresse, G., 28 Jul 2023, In: Journal of Chemical Physics. 159, 4, 14 p., 044109.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Polaron with quadratic electron-phonon interaction

  Ragni, S., Hahn, T., Zhang, Z., Prokof'ev, N., Kuklov, A., Klimin, S., Houtput, M., Svistunov, B., Tempere, J., Nagaosa, N., Franchini, C. & Mishchenko, A. S., 15 Mar 2023, In: Physical Review B. 107, 12, 5 p., L121109.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Electron-Phonon Interaction 100%
  • Electron Particle 100%
  • Polaron 100%
  • Dimension 33%
  • Phonon 33%

• Proton Transport in Perfluorinated Ionomer Simulated by Machine-Learned Interatomic Potential

  Jinnouchi, R., Minami, S., Karsai, F., Verdi, C. & Kresse, G., 13 Apr 2023, In: Journal of Physical Chemistry Letters. 14, 14, p. 3581-3588 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model

  Sahre, M. J., von Rudorff, G. F. & von Lilienfeld, O. A., 15 Mar 2023, In: Journal of the American Chemical Society. 145, 10, p. 5899-5908 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Atom 100%
  • Electronegativity 100%
  • Model 100%
  • Atoms 60%
  • Energy 50%

• Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

  Verdi, C., Ranalli, L., Franchini, C. & Kresse, G., Mar 2023, In: Physical Review Materials. 7, 3, 6 p., L030801.

  Publications: Contribution to journal › Article › Peer Reviewed

• Real-space investigation of polarons in hematite Fe₂O₃

  Redondo, J., Reticcioli, M., Gabriel, V., Wrana, D., Ellinger, F., Riva, M., Franceschi, G., Rheinfrank, E., Sokolovic, I., Jakub, Z., Kraushofer, F., Alexander, A., Patera, L. L., Repp, J., Schmid, M., Diebold, U., Parkinson, G. S., Franchini, C., Kocan, P. & Setvin, M., 31 Mar 2023.

  Publications: Working paper › Preprint

  • Polarons 100%
  • Hematite 100%
  • Quasiparticle 40%
  • Density Functional Theory 20%
  • Transition State 20%

• Small Polaron Formation on the Nb-doped SrTiO₃(001) Surface

  Ellinger, F., Shafiq, M., Ahmad, I., Reticcioli, M. & Franchini, C., 28 Jun 2023, In: Physical Review Materials. 7, 9 p., 064602.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• Stabilization of Guest Molecules inside Cation-Lidded Cucurbiturils Reveals that Hydration of Receptor Sites Can Impede Binding

  He, S., Huang, B., Xiao, B., Chang, S., Podalko, M. & Nau, W. M., 4 Dec 2023, In: Angewandte Chemie - International Edition. 62, 49, 7 p., e202313864.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Molecule 100%
  • Cation 100%
  • Water Type 50%
  • Solvation 33%
  • Steric Hindrance 33%

• Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr₂RuO₄

  Kim, B., Khmelevskyi, S., Franchini, C. & Mazin, I. I., 13 Jan 2023, In: Physical Review Letters. 130, 2, 6 p., 026702.

  Publications: Contribution to journal › Article › Peer Reviewed

• Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO₃ by First Principles and Machine-Learned Force Fields

  Ranalli, L., Verdi, C., Monacelli, L., Kresse, G., Calandra, M. & Franchini, C., Apr 2023, In: Advanced Quantum Technologies. 6, 4, 7 p., 2200131.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

• The central role of density functional theory in the AI age

  Huang, B., von Rudorff, G. F. & von Lilienfeld, O. A., 14 Jul 2023, In: Science. 381, 6654, p. 170-175 6 p.

  Publications: Contribution to journal › Review › Peer Reviewed

  Open Access

  • Density Functional Theory 100%
  • Age 100%
  • Density 100%
  • Artificial Intelligence 100%
  • Learning System 100%

• Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML

  Huang, B., von Lilienfeld, O. A., Krogel, J. T. & Benali, A., 28 Mar 2023, In: Journal of Chemical Theory and Computation. 19, 6, p. 1711–1721 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access