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List of articles reporting calculations performed with MOLGW

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  1. 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
  2. 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
  3. H. Rajbongshi, D. Kumar, M. Banuary, A. K. Gupta, Physical Chemistry Chemical Physics 28, 13673 (2026).
    Shape resonances in silane and fluorinated silanes
  4. M. Mansouri, F. Martín, Precision Chemistry, (2026).
    Excitonic Engineering in 2D-SiC through Organic Donor–Acceptor Adsorption
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. S. Grillo, O. Pulci, T. Giovannini, Chem. Sci. 16, 22465 (2025).
    The optical response of aromatic cyclocarbons
  11. F. Bruneval, A. Förster, Y. Pavlyukh, J. Chem. Theory Comput. 21, 10223 (2025).
    GW+2SOSEX Self-Energy Made Positive Semidefinite
  12. N. Venkatareddy, V. Ghosh, H. R. Krishnamurthy, M. Jain, J. Chem. Theory Comput. 21, 12162 (2025).
    Double Excitations in Molecules Using Screened Configuration Interaction
  13. 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
  14. D. Kumar, A. K. Gupta, J. Chem. Phys. 163, 014103 (2025).
    Application of parametric equations of motion to study uracil anion
  15. 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
  16. 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
  17. M. Mansouri, F. Martín, C. Díaz, J. Phys. Chem. C 129, 4155 (2025).
    Tunable Doping and Optoelectronic Modulation in Graphene-Covered 4H-SiC Surfaces
  18. 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
  19. D. Kumar, A. K. Gupta, Phys. Rev. A 110, 062821 (2024).
    Self-consistent-field solution for unstable anions
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. M. Mansouri, C. Díaz, F. Martín, Commun. Mater. 5, 117 (2024).
    Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces
  29. 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
  30. Y. Byun, J. Yoo, Int. J. Quantum Chem. 124, e27345 (2024).
    GPU acceleration of many-body perturbation theory methods in MOLGW with OpenACC
  31. 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
  32. F. Bruneval, A. Förster, J. Chem. Theory Comput. 20, 3218 (2024).
    Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark
  33. 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))
  34. R. Tomar, L. Bernasconi, D. Fazzi, T. Bredow, J. Phys. Chem. A 127, 9661 (2023).
    Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. M. Rezaei, S. Öğüt, J. Chem. Phys. 154, 094307 (2021).
    Photoelectron spectra of early 3d-transition metal dioxide molecular anions from GW calculations
  58. 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
  59. M. Guerrini, E. Delgado Aznar, C. Cocchi, J. Phys. Chem. C 124, 27801 (2020).
    Electronic and Optical Properties of Protonated Triazine Derivatives
  60. C. Ovando-Vázquez, D. Salgado-Blanco, F. López-Urías, ChemistrySelect 8, 8616 (2020).
    Nanoscale Properties of the Methylation in GpC Dinucleotide Systems
  61. 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
  62. 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
  63. 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
  64. K. T. Williams et al., Phys. Rev. X 10, 011041 (2020).
    Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
  65. 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
  66. 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
  67. A. M. Valencia, M. Guerrini, C. Cocchi, Phys. Chem. Chem. Phys. 22, 3527 (2020).
    Ab initio modelling of local interfaces in doped organic semiconductors
  68. I. Maliyov, J.-P. Crocombette, F. Bruneval, Phys. Rev. B 101, 035136 (2020).
    Quantitative electronic stopping power from localized basis set
  69. 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−
  70. 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
  71. F. Bruneval, J. Chem. Theory Comput. 15, 4069 (2019).
    Assessment of the linearized GW density matrix for molecules
  72. 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
  73. 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
  74. 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
  75. 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
  76. F. Bruneval, Phys. Rev. B 99, 041118(R) (2019).
    Improved density matrices for accurate molecular ionization potentials
  77. M. Véril, P. Romaniello, J. A. Berger, P.-F. Loos, J. Chem. Theory Comput. 14, 5220 (2018).
    Unphysical Discontinuities in GW Methods
  78. 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
  79. V. Ziaei, T. Bredow, J. Phys. Condens. Matter 30, 395501 (2018).
    Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules
  80. 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
  81. G. Roma, F. Bruneval, L. Martin-Samos, J. Phys. Chem. B 122, 2023 (2018).
    Optical Properties of Saturated and Unsaturated Carbonyl Defects in Polyethylene
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. F. Bruneval, J. Chem. Phys. 145, 234110 (2016).
    Optimized virtual orbital subspace for faster GW calculations in localized basis
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. P. Koval, D. Foerster, D. Sànchez-Portal, Phys. Rev. B 89, 155417 (2014).
    Fully self-consistent GW and quasiparticle self-consistent GW for molecules
  96. F. Bruneval, M. A. L. Marques, J. Chem. Theory Comput. 9, 324 (2013).
    Benchmarking the Starting Points of the GW Approximation for Molecules
  97. F. Bruneval, J. Chem. Phys. 136, 194107 (2012).
    Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies