Alberto Baiardi - Publications

Affiliations: 
Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
Area:
Theoretical Chemistry, Computational Chemistry, Computational Spectroscopy

44 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Glaser N, Baiardi A, Reiher M. Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations. Journal of Chemical Theory and Computation. 19: 9329-9343. PMID 38060309 DOI: 10.1021/acs.jctc.3c00902  0.329
2023 Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182  0.337
2022 Feldmann R, Muolo A, Baiardi A, Reiher M. Quantum Proton Effects from Density Matrix Renormalization Group Calculations. Journal of Chemical Theory and Computation. 18: 234-250. PMID 34978441 DOI: 10.1021/acs.jctc.1c00913  0.348
2021 Baiardi A. Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. 17: 3320-3334. PMID 34043347 DOI: 10.1021/acs.jctc.0c01048  0.307
2020 Ollitrault PJ, Baiardi A, Reiher M, Tavernelli I. Hardware efficient quantum algorithms for vibrational structure calculations. Chemical Science. 11: 6842-6855. PMID 32874524 DOI: 10.1039/D0Sc01908A  0.432
2020 Paoloni L, Fusè M, Baiardi A, Barone V. Interplay of stereo-electronic and vibrational modulation effects in tuning the UPS spectra of unsaturated hydrocarbon cage compounds. Journal of Chemical Theory and Computation. PMID 32667793 DOI: 10.1021/Acs.Jctc.0C00645  0.57
2020 Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835  0.378
2020 Muolo A, Baiardi A, Feldmann R, Reiher M. Nuclear-electronic all-particle density matrix renormalization group. The Journal of Chemical Physics. 152: 204103. PMID 32486651 DOI: 10.1063/5.0007166  0.357
2020 Baiardi A, Reiher M. The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges. The Journal of Chemical Physics. 152: 040903. PMID 32007028 DOI: 10.1063/1.5129672  0.413
2020 Ollitrault PJ, Baiardi A, Reiher M, Tavernelli I. Hardware efficient quantum algorithms for vibrational structure calculations Chemical Science. 11: 6842-6855. DOI: 10.1039/d0sc01908a  0.327
2019 Freitag L, Ma Y, Baiardi A, Knecht S, Reiher M. Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method. Journal of Chemical Theory and Computation. PMID 31670947 DOI: 10.1021/Acs.Jctc.9B00969  0.319
2019 Mendolicchio M, Baiardi A, Fronzoni G, Stener M, Grazioli C, de Simone M, Barone V. Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine. The Journal of Chemical Physics. 151: 124105. PMID 31575180 DOI: 10.1063/1.5122310  0.526
2019 Baiardi A, Reiher M. Large-scale quantum-dynamics with matrix product states. Journal of Chemical Theory and Computation. PMID 31067052 DOI: 10.1021/Acs.Jctc.9B00301  0.427
2019 Baiardi A, Stein CJ, Barone V, Reiher M. Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of Chemical Physics. 150: 094113. PMID 30849875 DOI: 10.1063/1.5068747  0.528
2018 Baiardi A, Bloino J, Barone V. Time-dependent formulation of Resonance Raman Optical Activity spectroscopy. Journal of Chemical Theory and Computation. PMID 30281300 DOI: 10.1021/Acs.Jctc.8B00488  0.567
2018 Egidi F, Fusè M, Baiardi A, Bloino J, Li X, Barone V. Computational simulation of vibrationally resolved spectra for spin-forbidden transitions. Chirality. PMID 29727500 DOI: 10.1002/Chir.22864  0.55
2017 Puzzarini C, Baiardi A, Bloino J, Barone V, Murphy TE, Drew D, Ali A. Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life. The Astronomical Journal. 154. PMID 29622815 DOI: 10.3847/1538-3881/Aa7D54  0.465
2017 Cannelli O, Giovannini T, Baiardi A, Carlotti B, Elisei F, Cappelli C. Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation. Physical Chemistry Chemical Physics : Pccp. 19: 32544-32555. PMID 29188840 DOI: 10.1039/C7Cp07104C  0.447
2017 Palmer MH, Biczysko M, Baiardi A, Coreno M, de Simone M, Grazioli C, Hoffmann SV, Jones NC, Peterson KA. The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations. The Journal of Chemical Physics. 147: 074305. PMID 28830186 DOI: 10.1063/1.4998150  0.427
2017 Baiardi A, Stein CJ, Barone V, Reiher M. Vibrational Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 28679054 DOI: 10.1021/Acs.Jctc.7B00329  0.534
2017 Baiardi A, Paoloni L, Barone V, Zakrzewski VG, Ortiz JV. Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra. Journal of Chemical Theory and Computation. PMID 28521087 DOI: 10.1021/Acs.Jctc.6B00958  0.679
2017 Palmer MH, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene. The Journal of Chemical Physics. 146: 174301. PMID 28477584 DOI: 10.1063/1.4981919  0.392
2017 Baiardi A, Bloino J, Barone V. Simulation of vibronic spectra of flexible systems: hybrid DVR-harmonic approaches. Journal of Chemical Theory and Computation. PMID 28467703 DOI: 10.1021/Acs.Jctc.7B00236  0.562
2017 Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218  0.589
2017 Palmer MH, Coreno M, de Simone M, Hoffmann SV, Jones NC, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. The Journal of Chemical Physics. 146: 084302. PMID 28249445 DOI: 10.1063/1.4975672  0.387
2016 Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA. Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene. The Journal of Chemical Physics. 144: 204305. PMID 27250304 DOI: 10.1063/1.4949548  0.463
2016 Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. The Journal of Chemical Physics. 144: 124302. PMID 27036443 DOI: 10.1063/1.4944078  0.36
2016 Banerjee S, Baiardi A, Bloino J, Barone V. Vibronic effects on rates of excitation energy transfer and their temperature dependence. Journal of Chemical Theory and Computation. PMID 27023485 DOI: 10.1021/Acs.Jctc.6B00157  0.553
2016 Baiardi A, Bloino J, Barone V. General formulation of vibronic spectroscopy in internal coordinates. The Journal of Chemical Physics. 144: 084114. PMID 26931688 DOI: 10.1063/1.4942165  0.555
2016 Bloino J, Baiardi A, Biczysko M. Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview International Journal of Quantum Chemistry. 116: 1543-1574. DOI: 10.1002/Qua.25188  0.521
2015 Banerjee S, Baiardi A, Bloino J, Barone V. Temperature dependence of radiative and non-radiative rates from time-dependent correlation function methods. Journal of Chemical Theory and Computation. PMID 26683207 DOI: 10.1021/Acs.Jctc.5B01017  0.508
2015 Baiardi A, Mendolicchio M, Barone V, Fronzoni G, Cardenas Jimenez GA, Stener M, Grazioli C, de Simone M, Coreno M. Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment. The Journal of Chemical Physics. 143: 204102. PMID 26627945 DOI: 10.1063/1.4935715  0.531
2015 Baiardi A, Bloino J, Barone V. Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach. Journal of Chemical Theory and Computation. 11: 3267-80. PMID 26575763 DOI: 10.1021/Acs.Jctc.5B00241  0.613
2015 Palmer MH, Ridley T, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson K. Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations. The Journal of Chemical Physics. 143: 164303. PMID 26520509 DOI: 10.1063/1.4933419  0.488
2015 Palmer MH, Ridley T, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Biczysko M, Baiardi A, Limão-Vieira P. Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations. The Journal of Chemical Physics. 142: 134302. PMID 25854238 DOI: 10.1063/1.4916121  0.394
2015 Palmer MH, Ridley T, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Biczysko M, Baiardi A. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations. The Journal of Chemical Physics. 142: 134301. PMID 25854237 DOI: 10.1063/1.4916120  0.422
2015 Latouche C, Baiardi A, Barone V. Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives. The Journal of Physical Chemistry. B. 119: 7253-7. PMID 25417746 DOI: 10.1021/Jp510589U  0.564
2015 Licari D, Baiardi A, Biczysko M, Egidi F, Latouche C, Barone V. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. Journal of Computational Chemistry. 36: 321-34. PMID 25408126 DOI: 10.1002/Jcc.23785  0.487
2014 Baiardi A, Bloino J, Barone V. A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects. The Journal of Chemical Physics. 141: 114108. PMID 25240346 DOI: 10.1063/1.4895534  0.587
2014 Baiardi A, Latouche C, Bloino J, Barone V. Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study. Dalton Transactions (Cambridge, England : 2003). 43: 17610-4. PMID 25207752 DOI: 10.1039/C4Dt02151G  0.535
2014 Barone V, Baiardi A, Bloino J. New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra. Chirality. 26: 588-600. PMID 24839096 DOI: 10.1002/Chir.22325  0.596
2014 Baiardi A, Bloino J, Barone V. Publisher's Note: “A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller, and Duschinsky effects” [J. Chem. Phys. 141, 114108 (2014)] The Journal of Chemical Physics. 141: 149902. DOI: 10.1063/1.4897516  0.493
2013 Baiardi A, Bloino J, Barone V. General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. Journal of Chemical Theory and Computation. 9: 4097-115. PMID 26592403 DOI: 10.1021/Ct400450K  0.598
2012 Barone V, Baiardi A, Biczysko M, Bloino J, Cappelli C, Lipparini F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. Physical Chemistry Chemical Physics : Pccp. 14: 12404-22. PMID 22772710 DOI: 10.1039/C2Cp41006K  0.665
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