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Riccardo Conte - Publications

Affiliations: 
Università degli Studi di Milano, Italy, Milano, Lombardia, Italy 
Area:
Theoretical Chemistry, Semiclassical Dynamics, QCT Dynamics
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66 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
2024 Moscato D, Mandelli G, Bondanza M, Lipparini F, Conte R, Mennucci B, Ceotto M. Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine. Journal of the American Chemical Society. PMID 38470354 DOI: 10.1021/jacs.3c12700  0.694
2024 Houston PL, Qu C, Yu Q, Pandey P, Conte R, Nandi A, Bowman JM, Kukolich SG. Formic Acid-Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer. Journal of Chemical Theory and Computation. PMID 38382541 DOI: 10.1021/acs.jctc.3c01273  0.561
2024 Pandey P, Qu C, Nandi A, Yu Q, Houston PL, Conte R, Bowman JM. Ab Initio Potential Energy Surface for NaCl-H with Correct Long-Range Behavior. The Journal of Physical Chemistry. A. PMID 38271992 DOI: 10.1021/acs.jpca.3c07687  0.544
2024 Houston PL, Qu C, Yu Q, Pandey P, Conte R, Nandi A, Bowman JM. A New Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation. The Journal of Physical Chemistry. A. PMID 38180902 DOI: 10.1021/acs.jpca.3c06985  0.761
2023 Botti G, Ceotto M, Conte R. Investigating the Spectroscopy of the Gas Phase Guanine-Cytosine Pair: Keto versus Enol Configurations. The Journal of Physical Chemistry Letters. 14: 8940-8947. PMID 37768143 DOI: 10.1021/acs.jpclett.3c02073  0.67
2023 Yu Q, Qu C, Houston PL, Nandi A, Pandey P, Conte R, Bowman JM. A Status Report on "Gold Standard" Machine-Learned Potentials for Water. The Journal of Physical Chemistry Letters. 8077-8087. PMID 37656898 DOI: 10.1021/acs.jpclett.3c01791  0.764
2023 Fischer TL, Bödecker M, Schweer SM, Dupont J, Lepère V, Zehnacker-Rentien A, Suhm MA, Schröder B, Henkes T, Andrada DM, Balabin RM, Singh HK, Bhattacharyya HP, Sarma M, Käser S, ... ... Conte R, et al. The first HyDRA challenge for computational vibrational spectroscopy. Physical Chemistry Chemical Physics : Pccp. 25: 22089-22102. PMID 37610422 DOI: 10.1039/d3cp01216f  0.689
2023 Qu C, Houston PL, Yu Q, Conte R, Pandey P, Nandi A, Bowman JM. Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations. The Journal of Chemical Physics. 159. PMID 37584439 DOI: 10.1063/5.0168590  0.755
2023 Barbiero D, Bertaina G, Ceotto M, Conte R. Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region. The Journal of Physical Chemistry. A. PMID 37477983 DOI: 10.1021/acs.jpca.3c02902  0.684
2023 Qu C, Yu Q, Houston PL, Conte R, Nandi A, Bowman JM. Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds. Journal of Chemical Theory and Computation. PMID 37249502 DOI: 10.1021/acs.jctc.3c00334  0.74
2023 Nandi A, Laude G, Khire SS, Gurav ND, Qu C, Conte R, Yu Q, Li S, Houston PL, Gadre SR, Richardson JO, Evangelista FA, Bowman JM. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society. 145: 9655-9664. PMID 37078852 DOI: 10.1021/jacs.3c00769  0.791
2023 Moscato D, Gabas F, Conte R, Ceotto M. Vibrational spectroscopy simulation of solvation effects on a G-quadruplex. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 36856120 DOI: 10.1080/07391102.2023.2180435  0.683
2023 Houston PL, Qu C, Yu Q, Conte R, Nandi A, Li JK, Bowman JM. PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials. The Journal of Chemical Physics. 158: 044109. PMID 36725524 DOI: 10.1063/5.0134442  0.756
2022 Bowman JM, Qu C, Conte R, Nandi A, Houston PL, Yu Q. Δ-Machine Learned Potential Energy Surfaces and Force Fields. Journal of Chemical Theory and Computation. PMID 36527383 DOI: 10.1021/acs.jctc.2c01034  0.786
2022 Conte R, Nandi A, Qu C, Yu Q, Houston PL, Bowman JM. Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of - and -Ethanol Using a CCSD(T) Potential Energy Surface. The Journal of Physical Chemistry. A. 126: 7709-7718. PMID 36240438 DOI: 10.1021/acs.jpca.2c06322  0.793
2022 Han S, Zhao B, Conte R, Malbon CL, Bowman JM, Yarkony DR, Guo H. Nonadiabatic Reactive Quenching of OH(Σ) by H: Origin of High Vibrational Excitation in the HO Product. The Journal of Physical Chemistry. A. PMID 36137233 DOI: 10.1021/acs.jpca.2c05704  0.507
2022 Nandi A, Conte R, Qu C, Houston PL, Yu Q, Bowman JM. Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase and Ethanol Conformers. Journal of Chemical Theory and Computation. PMID 35951990 DOI: 10.1021/acs.jctc.2c00760  0.809
2022 Bowman JM, Qu C, Conte R, Nandi A, Houston PL, Yu Q. The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials. The Journal of Chemical Physics. 156: 240901. PMID 35778068 DOI: 10.1063/5.0089200  0.787
2022 Yu Q, Qu C, Houston PL, Conte R, Nandi A, Bowman JM. q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase. The Journal of Physical Chemistry Letters. 5068-5074. PMID 35652912 DOI: 10.1021/acs.jpclett.2c00966  0.794
2022 Botti G, Aieta C, Conte R. The complex vibrational spectrum of proline explained through the adiabatically switched semiclassical initial value representation. The Journal of Chemical Physics. 156: 164303. PMID 35490010 DOI: 10.1063/5.0089720  0.342
2022 Schwaab G, Pérez de Tudela R, Mani D, Pal N, Roy TK, Gabas F, Conte R, Durán Caballero L, Ceotto M, Marx D, Havenith M. Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules. Physical Review Letters. 128: 033001. PMID 35119904 DOI: 10.1103/PhysRevLett.128.033001  0.611
2022 Gabas F, Conte R, Ceotto M. Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation. The Journal of Physical Chemistry Letters. 13: 1350-1355. PMID 35109652 DOI: 10.1021/acs.jpclett.1c04087  0.676
2022 Houston PL, Qu C, Nandi A, Conte R, Yu Q, Bowman JM. Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods. The Journal of Chemical Physics. 156: 044120. PMID 35105104 DOI: 10.1063/5.0080506  0.739
2021 Botti G, Ceotto M, Conte R. On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules. The Journal of Chemical Physics. 155: 234102. PMID 34937370 DOI: 10.1063/5.0075220  0.706
2021 Nandi A, Qu C, Houston PL, Conte R, Yu Q, Bowman JM. A CCSD(T)-Based 4-Body Potential for Water. The Journal of Physical Chemistry Letters. 12: 10318-10324. PMID 34662138 DOI: 10.1021/acs.jpclett.1c03152  0.784
2021 Qu C, Houston PL, Conte R, Nandi A, Bowman JM. MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 34110169 DOI: 10.1021/acs.jpca.1c03738  0.785
2021 Qu C, Houston PL, Conte R, Nandi A, Bowman JM. Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone. The Journal of Physical Chemistry Letters. 4902-4909. PMID 34006096 DOI: 10.1021/acs.jpclett.1c01142  0.781
2021 Rognoni A, Conte R, Ceotto M. Caldeira-Leggett model vs ab initio potential: A vibrational spectroscopy test of water solvation. The Journal of Chemical Physics. 154: 094106. PMID 33685187 DOI: 10.1063/5.0040494  0.699
2021 Nandi A, Qu C, Houston PL, Conte R, Bowman JM. Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory. The Journal of Chemical Physics. 154: 051102. PMID 33557535 DOI: 10.1063/5.0038301  0.789
2020 Rognoni A, Conte R, Ceotto M. How many water molecules are needed to solvate one? Chemical Science. 12: 2060-2064. PMID 34163968 DOI: 10.1039/d0sc05785a  0.665
2020 Conte R, Houston PL, Qu C, Li J, Bowman JM. Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics. The Journal of Chemical Physics. 153: 244301. PMID 33380113 DOI: 10.1063/5.0037175  0.584
2020 Gandolfi M, Rognoni A, Aieta C, Conte R, Ceotto M. Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide. The Journal of Chemical Physics. 153: 204104. PMID 33261493 DOI: 10.1063/5.0031892  0.674
2020 Qu C, Conte R, Houston PL, Bowman JM. Full-dimensional potential energy surface for acetylacetone and tunneling splittings. Physical Chemistry Chemical Physics : Pccp. PMID 32969434 DOI: 10.1039/D0Cp04221H  0.615
2020 Houston P, Conte R, Qu C, Bowman JM. Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics. The Journal of Chemical Physics. 153: 024107. PMID 32668941 DOI: 10.1063/5.0011973  0.591
2020 Gabas F, Conte R, Ceotto M. Semiclassical Vibrational Spectroscopy of Biological Molecules using Force Fields. Journal of Chemical Theory and Computation. PMID 32374992 DOI: 10.1021/Acs.Jctc.0C00127  0.718
2020 Conte R, Qu C, Houston PL, Bowman JM. Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules. Journal of Chemical Theory and Computation. PMID 32212729 DOI: 10.1021/Acs.Jctc.0C00001  0.53
2020 Conte R, Botti G, Ceotto M. Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde Vibrational Spectroscopy. 106: 103015. DOI: 10.1016/J.Vibspec.2019.103015  0.725
2019 Conte R, Parma L, Aieta C, Rognoni A, Ceotto M. Improved semiclassical dynamics through adiabatic switching trajectory sampling. The Journal of Chemical Physics. 151: 214107. PMID 31822104 DOI: 10.1063/1.5133144  0.702
2019 Conte R, Gabas F, Botti G, Zhuang Y, Ceotto M. Semiclassical vibrational spectroscopy with Hessian databases. The Journal of Chemical Physics. 150: 244118. PMID 31255076 DOI: 10.1063/1.5109086  0.72
2019 Micciarelli M, Gabas F, Conte R, Ceotto M. An effective semiclassical approach to IR spectroscopy. The Journal of Chemical Physics. 150: 184113. PMID 31091908 DOI: 10.1063/1.5096968  0.706
2018 Gabas F, Di Liberto G, Conte R, Ceotto M. Protonated glycine supramolecular systems: the need for quantum dynamics. Chemical Science. 9: 7894-7901. PMID 30542548 DOI: 10.1039/C8Sc03041C  0.689
2018 Ma X, Di Liberto G, Conte R, Hase WL, Ceotto M. A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes. The Journal of Chemical Physics. 149: 164113. PMID 30384681 DOI: 10.1063/1.5054399  0.716
2018 Micciarelli M, Conte R, Suarez J, Ceotto M. Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics. The Journal of Chemical Physics. 149: 064115. PMID 30111132 DOI: 10.1063/1.5041911  0.721
2018 Di Liberto G, Conte R, Ceotto M. "Divide-and-conquer" semiclassical molecular dynamics: An application to water clusters. The Journal of Chemical Physics. 148: 104302. PMID 29544263 DOI: 10.1063/1.5023155  0.729
2018 Di Liberto G, Conte R, Ceotto M. "Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems. The Journal of Chemical Physics. 148: 014307. PMID 29306274 DOI: 10.1063/1.5010388  0.723
2017 Ceotto M, Di Liberto G, Conte R. Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems. Physical Review Letters. 119: 010401. PMID 28731742 DOI: 10.1103/Physrevlett.119.010401  0.708
2017 Gabas F, Conte R, Ceotto M. On-the-fly ab initio Semiclassical Calculation of Glycine Vibrational Spectrum. Journal of Chemical Theory and Computation. PMID 28489368 DOI: 10.1021/Acs.Jctc.6B01018  0.724
2016 Houston PL, Conte R, Bowman JM. Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation. The Journal of Physical Chemistry. A. PMID 26885745 DOI: 10.1021/Acs.Jpca.6B00488  0.557
2015 Conte R, Qu C, Bowman JM. Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane-Water-Water. Journal of Chemical Theory and Computation. 11: 1631-8. PMID 26574372 DOI: 10.1021/Acs.Jctc.5B00091  0.599
2015 Homayoon Z, Conte R, Qu C, Bowman JM. Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. The Journal of Chemical Physics. 143: 084302. PMID 26328838 DOI: 10.1063/1.4929338  0.557
2015 Conte R, Houston PL, Bowman JM. Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab Initio Potential. The Journal of Physical Chemistry. A. PMID 26299678 DOI: 10.1021/Acs.Jpca.5B06595  0.584
2015 Houston PL, Conte R, Bowman JM. A model for energy transfer in collisions of atoms with highly excited molecules. The Journal of Physical Chemistry. A. 119: 4695-710. PMID 25907301 DOI: 10.1021/Acs.Jpca.5B00219  0.566
2015 Qu C, Conte R, Houston PL, Bowman JM. "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O. Physical Chemistry Chemical Physics : Pccp. 17: 8172-81. PMID 25726765 DOI: 10.1039/C4Cp05913A  0.63
2014 Houston PL, Conte R, Bowman JM. Collisional energy transfer in highly excited molecules. The Journal of Physical Chemistry. A. 118: 7758-75. PMID 25116732 DOI: 10.1021/Jp506202G  0.603
2014 Conte R, Houston PL, Bowman JM. Trajectory study of energy transfer and unimolecular dissociation of highly excited allyl with argon. The Journal of Physical Chemistry. A. 118: 7742-57. PMID 25116695 DOI: 10.1021/Jp5062013  0.564
2014 Tamascelli D, Dambrosio FS, Conte R, Ceotto M. Graphics processing units accelerated semiclassical initial value representation molecular dynamics. The Journal of Chemical Physics. 140: 174109. PMID 24811627 DOI: 10.1063/1.4873137  0.683
2014 Conte R, Houston PL, Bowman JM. Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO Journal of Chemical Physics. 140. DOI: 10.1063/1.4871371  0.584
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories. The Journal of Physical Chemistry Letters. 4: 3407-12. PMID 26705583 DOI: 10.1021/Jz401603F  0.702
2013 Conte R, Houston PL, Bowman JM. Classical trajectory study of energy transfer in collisions of highly excited allyl radical with argon. The Journal of Physical Chemistry. A. 117: 14028-41. PMID 24299271 DOI: 10.1021/Jp410315R  0.59
2013 Conte R, Fu B, Kamarchik E, Bowman JM. A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH∗ by H2. The Journal of Chemical Physics. 139: 044104. PMID 23901957 DOI: 10.1063/1.4816277  0.6
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories Journal of Physical Chemistry Letters. 4: 3407-3412. DOI: 10.1021/jz401603f  0.654
2012 Conte R, Pollak E. Continuum limit frozen Gaussian approximation for the reduced thermal density matrix of dissipative systems. The Journal of Chemical Physics. 136: 094101. PMID 22401423 DOI: 10.1063/1.3682241  0.526
2010 Conte R, Pollak E. Comparison between different Gaussian series representations of the imaginary time propagator. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 81: 036704. PMID 20365901 DOI: 10.1103/Physreve.81.036704  0.487
2008 Olivier S, Conte R, Fortunelli A. Derivation of an empirical potential for gold with angular corrections Physical Review B. 77: 54104. DOI: 10.1103/Physrevb.77.054104  0.361
2007 Conte R, Arrighini GP, Guidotti C. Direct evaluation via forced oscillation method of the electronic state density of sizable clusters. Journal of Computational Chemistry. 28: 584-93. PMID 17186475 DOI: 10.1002/Jcc.20501  0.321
2004 Conte R, Arrighini G, Guidotti C. Direct evaluation of the density of states of simple metal clusters via forced oscillator method (FOM): a preliminary report Chemical Physics Letters. 395: 290-295. DOI: 10.1016/J.Cplett.2004.07.087  0.308
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