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List of articles reporting calculations performed with MOLGW

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  1. A. Singh, S. Jana, S. Śmiga, The Journal of Chemical Physics 165, 134304 (2026).
    Accurate starting points for one-shot G0W0 and Bethe–Salpeter equation calculations via effective tuning of range-separated hybrid functionals
  2. V. B. Kumar, S. Śmiga, R. Araújo Mendes, B. Jezierska, R. Bartlett, I. Grabowski, Journal of Chemical Theory and Computation 22, 10036 (2026).
    Primary Role of Semi-Local and Exact-Exchange Difference in the Description of Correlation Effects in Hybrid Functionals
  3. I. Kuusik, T. Käämbre, V. Kisand, Physical Chemistry Chemical Physics 28, 24397 (2026).
    RIXS reveals sub-20-femtosecond lattice relaxation around two core excitons in MgO and MgF2
  4. X. Gao, D. Mejia-Rodriguez, W. Cao, X. Peng, Y. Jiang, N. Govind, X. Wang, The Journal of Physical Chemistry Letters 17, 10081 (2026).
    Negative Ion Photoelectron Spectroscopy of Exotic Gaseous Iron-Cyanide Dianions [Fe(CN)n]2– (n = 4–6): Experiment and Many-Body Perturbation Theory
  5. Q. Gao, I. Y. Zhang, X. Xu, The Journal of Chemical Physics 164, 214116 (2026).
    GW-BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation
  6. H. Rajbongshi, D. Kumar, M. Banuary, A. K. Gupta, Physical Chemistry Chemical Physics 28, 13673 (2026).
    Shape resonances in silane and fluorinated silanes
  7. M. Mansouri, F. Martín, Precision Chemistry, (2026).
    Excitonic Engineering in 2D-SiC through Organic Donor–Acceptor Adsorption
  8. Y. Kataoka, I. Hamada, Phys. Rev. B 113, 085143 (2026).
    Assessing the accuracy of exchange-correlation functionals in density functional theory for hydrogen-benzene and hydrogen-hydrogen interactions
  9. I. Kuusik, A. Kivimäki, V. Kisand, RSC Adv. 16, 13283 (2026).
    Which ab initio calculation methods describe the charge transfer in ionic liquid vapors? Case study on EMIM-OTF reveals the frontier orbitals and the ionization threshold
  10. S. Anhäuser, A. M. Valencia, S. I. Ivlev, M. Zeplichal, A. Terfort, C. Cocchi, G. Witte, Adv. Funct. Mater., e30499 (2026).
    Beyond the Edge: Charge-Transfer Excitons in Organic Donor-Acceptor Cocrystals
  11. G. Dall’Osto, M. Marsili, S. Corni, E. Coccia, J. Chem. Theory Comput. 22, 2442 (2026).
    Time-Dependent Open-Quantum Approach to Two-Dimensional Electronic Spectroscopy within a GW/BSE Active Space
  12. P. A. Johnson, C. Fecteau, S. Nadeau, M. Rodríguez-Mayorga, P. Loos, J. Chem. Phys. 163, 234115 (2025).
    Connections between Richardson–Gaudin states, perfect-pairing, and pair coupled-cluster theory
  13. S. Grillo, O. Pulci, T. Giovannini, Chem. Sci. 16, 22465 (2025).
    The optical response of aromatic cyclocarbons
  14. F. Bruneval, A. Förster, Y. Pavlyukh, J. Chem. Theory Comput. 21, 10223 (2025).
    GW+2SOSEX Self-Energy Made Positive Semidefinite
  15. N. Venkatareddy, V. Ghosh, H. R. Krishnamurthy, M. Jain, J. Chem. Theory Comput. 21, 12162 (2025).
    Double Excitations in Molecules Using Screened Configuration Interaction
  16. N. Al-Shamery, F. Heppner, C. Dosche, S. Morgenschweis, T. Bredow, G. Wittstock, P. S. Lee, Commun. Chem. 8, 248 (2025).
    Functionalized melanin for enhanced energy storage in aqueous and ionic liquid electrolytes
  17. D. Kumar, A. K. Gupta, J. Chem. Phys. 163, 014103 (2025).
    Application of parametric equations of motion to study uracil anion
  18. N. Al-Shamery, J. Park, S. R. Kim, F. Heppner, S. Y. Yoon, T. Bredow, T. Kwon, P. S. Lee, Mater. Adv. , (2025).
    From black pigment to green energy: shedding light on melanin electrochemistry in dye-sensitized solar cells
  19. E. Trushin, S. Fauser, A. Mölkner, J. Erhard, A. Görling, Phys. Rev. Lett. 134, 016402 (2025).
    Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation
  20. M. Mansouri, F. Martín, C. Díaz, J. Phys. Chem. C 129, 4155 (2025).
    Tunable Doping and Optoelectronic Modulation in Graphene-Covered 4H-SiC Surfaces
  21. M. Rodríguez-Mayorga, P. Loos, F. Bruneval, L. Visscher, The Journal of Chemical Physics 162, 054716 (2025).
    Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals
  22. D. Kumar, A. K. Gupta, Phys. Rev. A 110, 062821 (2024).
    Self-consistent-field solution for unstable anions
  23. A. Förster, F. Bruneval, J. Phys. Chem. Lett. 15, 12526 (2024).
    Why Does the GW Approximation Give Accurate Quasiparticle Energies? The Cancellation of Vertex Corrections Quantified
  24. O. Veteläinen, M. Babayan, A. Rahman Abid, E. Kukk, L. Pihlava, S. Urpelainen, M. Huttula, A. Kivimäki, M. Alatalo, M. Patanen, J. Phys. B 57, 225101 (2024).
    Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study
  25. D. Kumar, A. K. Gupta, J. Chem. Phys. 161, 094108 (2024).
    A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification
  26. J. Bang, M. Jang, Y. Ahn, C. W. Park, S. H. Nam, J. Macdonald, K. Cho, Y. Noh, Y. Kim, Y. Kim, J. Oh, S. Y. Lee, J. Park, J. Phys. Chem. Lett. 15, 8676 (2024).
    Remotely Modulating the Optical Properties of Organic Charge-Transfer Crystallites via Molecular Packing
  27. M. Vladaj, Q. Marécat, B. Senjean, M. Saubanère, J. Chem. Phys. 161, 074105 (2024).
    Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
  28. I. Kuusik, M. Kook, T. Käämbre, G. Michailoudi, A. Tõnisoo, V. Kisand, R. Pärna, J. Electron Spectrosc. Relat. Phenom. 275, 147462 (2024).
    Gas-phase PES and GW investigation of two widespread herbicides: MCPA and 2,4-dichlorophenoxyacetic acid
  29. D. Kumar, M. Banuary, A. K. Gupta, J. Chem. Theory Comput. 20, 6009 (2024).
    An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion
  30. A. M. Alvertis, D. B. Williams-Young, F. Bruneval, J. B. Neaton, J. Chem. Theory Comput., (2024).
    Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods
  31. M. Mansouri, C. Díaz, F. Martín, Commun. Mater. 5, 117 (2024).
    Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces
  32. F. Heppner, N. Al-Shamery, P. S. Lee, T. Bredow, Mater. Adv. 5, 5251 (2024).
    Tuning melanin: theoretical analysis of functional group impact on electrochemical and optical properties
  33. Y. Byun, J. Yoo, Int. J. Quantum Chem. 124, e27345 (2024).
    GPU acceleration of many-body perturbation theory methods in MOLGW with OpenACC
  34. M. Rodríguez-Mayorga, P. Besalú-Sala, Á. J. Pérez-Jiménez, J. C. Sancho-García, J. Comput. Chem. 45, 995 (2024).
    Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
  35. F. Bruneval, A. Förster, J. Chem. Theory Comput. 20, 3218 (2024).
    Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark
  36. A. Mandal, T. Goswami, S. Chowdhury, J. Phys. Chem. A 127, 9885 (2023).
    A Computational Exploration of Exohedrally Transition Metal Doped Si94– Superatom Based Magnetic MSi9M′ Clusters (M, M′ = Sc(II) to Cu(II))
  37. R. Tomar, L. Bernasconi, D. Fazzi, T. Bredow, J. Phys. Chem. A 127, 9661 (2023).
    Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes
  38. A. M. Valencia, D. Bischof, S. Anhäuser, M. Zeplichal, A. Terfort, G. Witte, C. Cocchi, Electronic Structure 5, 033003 (2023).
    Excitons in organic materials: revisiting old concepts with new insights
  39. A. H. Denawi, F. Bruneval, M. Torrent, M. Rodríguez-Mayorga, Phys. Rev. B 108, 125107 (2023).
    GW density matrix for estimation of self-consistent GW total energies in solids
  40. M. Mansouri, P. Koval, S. Sharifzadeh, D. Sánchez-Portal, J. Phys. Chem. C 127, 16668 (2023).
    Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights from Many-Body Perturbation Theory
  41. F. Goto, A. Calloni, I. Majumdar, R. Yivlialin, C. Filoni, C. Hogan, M. Palummo, A. O. Biroli, M. Finazzi, L. Duò, F. Ciccacci, G. Bussetti, Inorg. Chim. Acta 556, 121612 (2023).
    Exploring the range of applicability of anisotropic optical detection in axially coordinated supramolecular structures
  42. I. Kuusik, M. Kook, R. Pärna, V. Kisand, Chem. Phys. 572, 111971 (2023).
    Charge transfer and electronic relaxation effects in the photoemission of EMIM-DCA ionic liquid vapor
  43. Z. Hashemi, M. Knodt, M. R. G. Marques, L. Leppert, Electron. Struct. 5, 024006 (2023).
    Mapping charge-transfer excitations in Bacteriochlorophyll dimers from first principles
  44. C. Cocchi, M. Guerrini, J. Krumland, N. Trung Nguyen, A. M. Valencia, J. Phys. Mat. 6, 012001 (2023).
    Modeling the electronic structure of organic materials: a solid-state physicist’s perspective
  45. E. Molteni, G. Mattioli, D. Sangalli, Nuovo. Cimento C 45 C, 175 (2022).
    Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
  46. C. A. McKeon, S. M. Hamed, F. Bruneval, J. B. Neaton, J. Chem. Phys. 157, 074103 (2022).
    An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
  47. M. Marsili, S. Corni, J. Phys. Chem. C 126, 8768 (2022).
    Electronic Dynamics of a Molecular System Coupled to a Plasmonic Nanoparticle Combining the Polarizable Continuum Model and Many-Body Perturbation Theory
  48. N. Rußegger, A. M. Valencia, L. Merten, M. Zwadlo, G. Duva, L. Pithan, A. Gerlach, A. Hinderhofer, C. Cocchi, F. Schreiber, J. Phys. Chem. C 126, 4188 (2022).
    Molecular Charge Transfer Effects on Perylene Diimide Acceptor and Dinaphthothienothiophene Donor Systems
  49. X. Qi, F. Bruneval, I. Maliyov, Phys. Rev. Lett. 128, 043401 (2022).
    Ab Initio Prediction of a Negative Barkas Coefficient for Slow Protons and Antiprotons in LiF
  50. F. Bruneval, N. Dattani, M. J. van Setten, Front. Chem. 9, 749779 (2021).
    The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules
  51. D. Günder, A. M. Valencia, M. Guerrini, T. Breuer, C. Cocchi, G. Witte, J. Phys. Chem. Lett. 12, 9899 (2021).
    Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Cocrystalline Films: Limits of Nonperiodic Modeling
  52. M. Mansouri, D. Casanova, P. Koval, D. Sánchez-Portal, New J. Phys. 23, 093027 (2021).
    GW approximation for open-shell molecules: a first-principles study
  53. P. Grobas Illobre, M. Marsili, S. Corni, M. Stener, D. Toffoli, E. Coccia, J. Chem. Theory Comput. 17, 6314 (2021).
    Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
  54. M. Guerrini, A. M. Valencia, C. Cocchi, J. Phys. Chem. C 125, 20821 (2021).
    Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals
  55. Z. C. Wong, L. Ungur, Phys. Chem. Chem. Phys. 23, 19054 (2021).
    Exploring vibronic coupling in the benzene radical cation and anion with different levels of the GW approximation
  56. C. P. Theurer, A. M. Valencia, J. Hausch, C. Zeiser, V. Sivanesan, C. Cocchi, P. Tegeder, and K. Broch, J. Phys. Chem. C 125, 6313 (2021).
    Photophysics of Charge Transfer Complexes Formed by Tetracene and Strong Acceptors
  57. A. M. Valencia, O. Shargaieva, R. Schier, E. Unger, C. Cocchi, J. Phys. Chem. Lett. 12, 2299 (2021).
    Optical Fingerprints of Polynuclear Complexes in Lead Halide Perovskite Precursor Solutions
  58. F. Bruneval, M. Rodriguez-Mayorga, P. Rinke, M. Dvorak, J. Chem. Theory Comput. 17, 2126 (2021).
    Improved One-Shot Total Energies from the Linearized GW Density Matrix
  59. Z. Hashemi, L. Leppert, J. Phys. Chem. A 125, 2163 (2021).
    Assessment of the Ab Initio Bethe–Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls
  60. M. Rezaei, S. Öğüt, J. Chem. Phys. 154, 094307 (2021).
    Photoelectron spectra of early 3d-transition metal dioxide molecular anions from GW calculations
  61. C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum J. Chem. Phys. 152, 044105 (2020).
    All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
  62. M. Guerrini, E. Delgado Aznar, C. Cocchi, J. Phys. Chem. C 124, 27801 (2020).
    Electronic and Optical Properties of Protonated Triazine Derivatives
  63. C. Ovando-Vázquez, D. Salgado-Blanco, F. López-Urías, ChemistrySelect 8, 8616 (2020).
    Nanoscale Properties of the Methylation in GpC Dinucleotide Systems
  64. J. Krumland, A. M. Valencia, S. Pittalis, C. A. Rozzi, C. Cocchi, J. Chem. Phys. 153, 054106 (2020).
    Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules
  65. R. Schier, A. M. Valencia, C. Cocchi, J. Phys. Chem. C 124, 14363 (2020).
    Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab Initio Many-Body Theory
  66. F. Bruneval, I. Maliyov, C. Lapointe, and M.-C. Marinica, J. Chem. Theory Comput. 16, 4399 (2020).
    Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression
  67. K. T. Williams et al., Phys. Rev. X 10, 011041 (2020).
    Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
  68. M. Cazzaniga, F. Cargnoni, M. Penconi, A. Bossi, D. Ceresoli, J. Chem. Theory Comput. 16, 1188 (2020).
    Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes
  69. P.-F. Loos, B. Pradines, A. Scemama, E. Giner, J. Toulouse, J. Chem. Theory Comput. 16, 1018 (2020).
    Density-Based Basis-Set Incompleteness Correction for GW Methods
  70. A. M. Valencia, M. Guerrini, C. Cocchi, Phys. Chem. Chem. Phys. 22, 3527 (2020).
    Ab initio modelling of local interfaces in doped organic semiconductors
  71. I. Maliyov, J.-P. Crocombette, F. Bruneval, Phys. Rev. B 101, 035136 (2020).
    Quantitative electronic stopping power from localized basis set
  72. Y.-M. Byun, S. Öğüt, J. Chem. Phys. 151, 134305 (2019).
    Practical GW scheme for electronic structure of 3d-transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO−
  73. P. Koval, M. P. Ljungberg, M. Müller, D. Sànchez-Portal, J. Chem. Theory Comput. 15, 4564 (2019).
    Toward Efficient GW Calculations Using Numerical Atomic Orbitals: Benchmarking and Application to Molecular Dynamics Simulations
  74. F. Bruneval, J. Chem. Theory Comput. 15, 4069 (2019).
    Assessment of the linearized GW density matrix for molecules
  75. M. Guerrini, A. Calzolari, D. Varsano, S. Corni, J. Chem. Theory Comput. 15, 3197 (2019).
    Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate
  76. A. M. Valencia, C. Cocchi, J. Phys. Chem. C 123, 9617 (2019).
    Electronic and Optical Properties of Oligothiophene-F4TCNQ Charge-Transfer Complexes: The Role of Donor Conjugation Length
  77. M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, S. Corni, J. Phys. Chem. C 123, 6831 (2019).
    Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates
  78. S. Refaely-Abramson , Z.-F. Liu , F. Bruneval, J. B. Neaton, J. Phys. Chem. C 123, 6379 (2019).
    First-Principles Approach to the Conductance of Covalently Bound Molecular Junctions
  79. F. Bruneval, Phys. Rev. B 99, 041118(R) (2019).
    Improved density matrices for accurate molecular ionization potentials
  80. M. Véril, P. Romaniello, J. A. Berger, P.-F. Loos, J. Chem. Theory Comput. 14, 5220 (2018).
    Unphysical Discontinuities in GW Methods
  81. I. Maliyov, J.-P. Crocombette, F. Bruneval, Eur. Phys. J. B 91, 172 (2018).
    Electronic stopping power from time-dependent density-functional theory in Gaussian basis
  82. V. Ziaei, T. Bredow, J. Phys. Condens. Matter 30, 395501 (2018).
    Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules
  83. B. Shi, S. Weissman, F. Bruneval, L. Kronik, S. Öğüt, J. Chem. Phys. 149, 064306 (2018).
    Photoelectron spectra of copper oxide cluster anions from first principles methods
  84. G. Roma, F. Bruneval, L. Martin-Samos, J. Phys. Chem. B 122, 2023 (2018).
    Optical Properties of Saturated and Unsaturated Carbonyl Defects in Polyethylene
  85. V. Ziaei, T. Bredow, Phys. Rev. B 96, 195115 (2017).
    Simple many-body based screening mixing ansatz for improvement of GW/Bethe-Salpeter equation excitation energies of molecular systems
  86. E. Coccia, D. Varsano, L. Guidoni, J. Chem. Theory Comput. 13, 4357 (2017).
    Theoretical S1 ← S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory
  87. L. Hung, F. Bruneval, K. Baishya, S. Öğüt, J. Chem. Theory Comput. 13, 2135 (2017).
    Benchmarking the GW Approximation and Bethe-Salpeter Equation for Groups IB and IIB Atoms and Monoxides
  88. T. Rangel, S.M. Hamed, F. Bruneval, J.B. Neaton, J. Chem. Phys. 146, 194108 (2017).
    An assessment of the low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach
  89. V. Ziaei, T. Bredow, Chem. Phys. Chem. 18, 579 (2017).
    Large-scale quantum many-body perturbation on spin and charge separation in excited states of synthesized donor/acceptor hybrid PBI-macrocycle complex
  90. F. Bruneval, J. Chem. Phys. 145, 234110 (2016).
    Optimized virtual orbital subspace for faster GW calculations in localized basis
  91. V. Ziaei, T. Bredow, J. Chem. Phys. 145, 174305 (2016).
    GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment
  92. V. Ziaei, T. Bredow, J. Chem. Phys. 145, 064508 (2016).
    Red and blue shift of liquid water's excited states: A many body perturbation study
  93. F. Bruneval, T. Rangel, S.M. Hamed, M. Shao, C. Yang, J.B. Neaton, Comput. Phys. Commun. 208, 149 (2016).
    MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters
  94. T. Rangel, S.M. Hamed, F. Bruneval, J.B. Neaton, J. Chem. Theory Comput. 12, 2834 (2016).
    Evaluating the GW approximation with CCSD(T) for charged excitations across the oligoacenes
  95. X. Blase, P. Boulanger, F. Bruneval, M. Fernandez-Serra, I. Duchemin, J. Chem. Phys. 144, 034109 (2016).
    GW and Bethe-Salpeter study of small water clusters
  96. F. Bruneval, S. M. Hamed, J. B. Neaton, J. Chem. Phys. 142, 244101 (2015).
    A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
  97. M. P. Ljungberg, P. Koval, F. Ferrari, D. Foerster, D. Sànchez-Portal, Phys. Rev. B 92, 075422 (2015).
    Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems
  98. P. Koval, D. Foerster, D. Sànchez-Portal, Phys. Rev. B 89, 155417 (2014).
    Fully self-consistent GW and quasiparticle self-consistent GW for molecules
  99. F. Bruneval, M. A. L. Marques, J. Chem. Theory Comput. 9, 324 (2013).
    Benchmarking the Starting Points of the GW Approximation for Molecules
  100. F. Bruneval, J. Chem. Phys. 136, 194107 (2012).
    Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies