Alberto Baiardi

发表

Nuclear-electronic all-particle density matrix renormalization group.

R. Feldmann, Andrea Muolo, Alberto Baiardi, 2020, Journal of Chemical Physics.

Hardware efficient quantum algorithms for vibrational structure calculations

Pauline J Ollitrault, I. Tavernelli, Alberto Baiardi, 2020, Chemical science.

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

F. Lipparini, V. Barone, M. Biczysko, 2012, Physical chemistry chemical physics : PCCP.

Vibrational Density Matrix Renormalization Group.

V. Barone, Alberto Baiardi, M. Reiher, 2017, Journal of chemical theory and computation.

Optimization of highly excited matrix product states with an application to vibrational spectroscopy.

V. Barone, Alberto Baiardi, M. Reiher, 2018, The Journal of chemical physics.

Alberto Baiardi, M. Reiher, A. Baiardi, 2020, The Journal of chemical physics.

Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2015, The Journal of chemical physics.

Large-Scale Quantum Dynamics with Matrix Product States.

Alberto Baiardi, M. Reiher, A. Baiardi, 2019, Journal of chemical theory and computation.

Modern quantum chemistry with [Open]Molcas.

Mickaël G. Delcey, P. Malmqvist, M. Vacher, 2020, The Journal of chemical physics.

Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy.

V. Barone, Alberto Baiardi, J. Bloino, 2018, Journal of chemical theory and computation.

Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study.

V. Barone, Alberto Baiardi, J. Bloino, 2014, Dalton transactions.

General formulation of vibronic spectroscopy in internal coordinates.

V. Barone, Alberto Baiardi, J. Bloino, 2016, The Journal of chemical physics.

Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach.

V. Barone, Alberto Baiardi, J. Bloino, 2015, Journal of chemical theory and computation.

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges.

Alberto Baiardi, M. Reiher, A. Baiardi, 2019, The Journal of chemical physics.

Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine.

V. Barone, C. Grazioli, Alberto Baiardi, 2019, The Journal of chemical physics.

Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators.

Michał Lesiuk, Alberto Baiardi, M. Reiher, 2022, Journal of chemical theory and computation.

Quadratically convergent self-consistent field algorithms: from classical to quantum nuclei

R. Feldmann, Alberto Baiardi, M. Reiher, 2022, 2210.10170.

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene.

M. Biczysko, M. Coreno, C. Grazioli, 2016, The Journal of chemical physics.

Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life.

T. Murphy, V. Barone, Alberto Baiardi, 2017, The Astronomical journal.

Quantum Computing for Molecular Biology **

M. Christandl, Alberto Baiardi, M. Reiher, 2022, ChemBioChem.

Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei.

R. Feldmann, Alberto Baiardi, M. Reiher, 2022, Journal of chemical theory and computation.

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool

Vincenzo Barone, Daniele Licari, Camille Latouche, 2015, J. Comput. Chem..

Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2015, The Journal of chemical physics.

Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

M. Biczysko, Alberto Baiardi, J. Bloino, 2016 .

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds

V. Barone, Alberto Baiardi, Marco Fusè, 2020, Journal of chemical theory and computation.

Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.

J. V. Ortiz, V. Barone, Alberto Baiardi, 2017, Journal of chemical theory and computation.

The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2015, The Journal of chemical physics.

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.

Vincenzo Barone, Julien Bloino, Alberto Baiardi, 2013, Journal of chemical theory and computation.

Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method.

Markus Reiher, Leon Freitag, Stefan Knecht, 2019, Journal of chemical theory and computation.

New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.

V. Barone, Alberto Baiardi, J. Bloino, 2014, Chirality.

Excited-State DMRG Made Simple with FEAST.

Alberto Baiardi, M. Reiher, A. Kelemen, 2021, Journal of chemical theory and computation.

Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group.

Alberto Baiardi, A. Baiardi, 2020, Journal of chemical theory and computation.

Quantum Proton Effects from Density Matrix Renormalization Group Calculations.

R. Feldmann, Andrea Muolo, Alberto Baiardi, 2021, Journal of chemical theory and computation.

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

David B. Williams-Young, V. Barone, M. Frisch, 2017, Journal of chemical theory and computation.

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

V. Barone, Alberto Baiardi, J. Bloino, 2018, Chirality.

Simplified State Interaction for Matrix Product State Wave Functions

Alberto Baiardi, L. González, S. Knecht, 2021, Journal of chemical theory and computation.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Large-Scale Quantum Dynamics with Matrix Product States.

Alberto Baiardi, M. Reiher, 2019, Journal of chemical theory and computation.

Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations

Alberto Baiardi, M. Reiher, Nina Glaser, 2023, Journal of chemical theory and computation.

Quantum Computing for Molecular Biology **

M. Christandl, Alberto Baiardi, M. Reiher, 2022, Chembiochem : a European journal of chemical biology.

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths.

Jan P. Unsleber, Alberto Baiardi, M. Reiher, 2021, Accounts of chemical research.

Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method.

Alberto Baiardi, M. Reiher, S. Knecht, 2019, Journal of chemical theory and computation.

More quantum chemistry with fewer qubits

M. Christandl, Alberto Baiardi, M. Reiher, 2023, Physical Review Research.

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

V. Barone, Alberto Baiardi, J. Bloino, 2017, Journal of chemical theory and computation.

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2015, The Journal of chemical physics.

Vibrational Entanglement through the Lens of Quantum Information Measures

Alberto Baiardi, Annina Z. Lieberherr, Markus Reiher, 2024, 2405.02031.

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation.

Alberto Baiardi, F. Elisei, C. Cappelli, 2017, Physical chemistry chemical physics : PCCP.

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

T. Murphy, V. Barone, H. Drew, 2017 .

Non-iterative triples for transcorrelated coupled cluster

Alberto Baiardi, Markus Reiher, Max Morchen, 2024, 2408.07858.

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

R. Feldmann, Alberto Baiardi, M. Reiher, 2023, The journal of physical chemistry. A.