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Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions, file e3aacdfe-ecac-4c98-e053-3705fe0acb7e
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102
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A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules, file e3aacdfd-b692-4c98-e053-3705fe0acb7e
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87
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A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules, file e3aacdfe-34f0-4c98-e053-3705fe0acb7e
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82
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Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c3-4c98-e053-3705fe0acb7e
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80
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A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects, file e3aacdfe-c1e0-4c98-e053-3705fe0acb7e
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68
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Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm, file 1ea68cb7-7737-4111-9d3a-6d17d54f8cd9
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67
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Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity, file e3aacdfe-4dc9-4c98-e053-3705fe0acb7e
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58
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The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles, file e3aacdfe-75fd-4c98-e053-3705fe0acb7e
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58
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Chemical bonding in cuprous complexes with simple nitriles: Octet rule and resonance concepts: Versus quantitative charge-redistribution analysis, file e3aacdfe-170a-4c98-e053-3705fe0acb7e
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57
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A twist on the reaction of the CN radical with methylamine in the interstellar medium: New hints from a state-of-the-art quantum-chemical study, file 045fe572-c6b3-45d4-86a5-9e4c128cc192
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53
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Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality, file e3aacdfe-23bd-4c98-e053-3705fe0acb7e
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51
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General formulation of vibronic spectroscopy in internal coordinates, file e3aacdfe-1021-4c98-e053-3705fe0acb7e
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50
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Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches, file e3aacdfe-1470-4c98-e053-3705fe0acb7e
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48
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Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364e-4c98-e053-3705fe0acb7e
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45
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The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f109-4c98-e053-3705fe0acb7e
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44
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Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems, file e3aacdfe-2e9f-4c98-e053-3705fe0acb7e
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41
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Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach, file e3aacdfe-2ea0-4c98-e053-3705fe0acb7e
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41
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Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges, file e3aacdfe-2143-4c98-e053-3705fe0acb7e
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39
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Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach, file e3aacdfe-7bf0-4c98-e053-3705fe0acb7e
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38
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Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry and artificial intelligence: the puzzling case of homocysteine, file ca16f987-0388-47ed-854f-f68939273d6b
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37
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Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data, file e3aacdfe-3404-4c98-e053-3705fe0acb7e
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35
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Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2), file e3aacdfe-bef0-4c98-e053-3705fe0acb7e
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35
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Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene, file e3aacdfe-4b6f-4c98-e053-3705fe0acb7e
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34
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Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer, file e3aacdfe-5b3c-4c98-e053-3705fe0acb7e
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34
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Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry, file e3aacdfe-79da-4c98-e053-3705fe0acb7e
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34
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A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical : a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions, file 5c78e2c7-2cae-49b2-9f54-f18cb0a37f7b
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33
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Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism, file e3aacdfe-24d8-4c98-e053-3705fe0acb7e
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33
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Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality, file e3aacdfe-1ee0-4c98-e053-3705fe0acb7e
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32
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Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "hidden" Routes to Cresols and Benzaldehyde, file e3aacdfe-458b-4c98-e053-3705fe0acb7e
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32
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Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates, file e3aacdfe-ddc8-4c98-e053-3705fe0acb7e
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32
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CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS, file e3aacdfd-b5d8-4c98-e053-3705fe0acb7e
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29
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Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c4-4c98-e053-3705fe0acb7e
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29
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc7-4c98-e053-3705fe0acb7e
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29
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4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution, file e3aacdfe-7e4f-4c98-e053-3705fe0acb7e
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29
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Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor, file e3aacdfe-8153-4c98-e053-3705fe0acb7e
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29
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ed-4c98-e053-3705fe0acb7e
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29
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General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups, file e3aacdfe-66f5-4c98-e053-3705fe0acb7e
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27
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Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory, file e3aacdfe-6e07-4c98-e053-3705fe0acb7e
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26
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CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach, file e3aacdfd-f3f5-4c98-e053-3705fe0acb7e
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25
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Exploiting coordination geometry to selectively predict the r-donor and p-acceptor abilities of ligands: A back-and-forth journey between electronic properties and spectroscopy, file e3aacdfd-ff61-4c98-e053-3705fe0acb7e
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25
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Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection, file e3aacdfe-20f8-4c98-e053-3705fe0acb7e
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25
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Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design, file e3aacdfe-31ec-4c98-e053-3705fe0acb7e
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25
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364c-4c98-e053-3705fe0acb7e
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25
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New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra, file e3aacdfe-66a2-4c98-e053-3705fe0acb7e
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25
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The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study, file e3aacdfd-fedd-4c98-e053-3705fe0acb7e
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23
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Molecular Perception for Visualization and Computation: The Proxima Library, file e3aacdfe-7f5c-4c98-e053-3705fe0acb7e
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22
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Tuning of dye optical properties by environmental effects: a QM/MM and experimental study, file e3aacdfe-83a0-4c98-e053-3705fe0acb7e
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22
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Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file 8d9f673b-dfb4-4098-9c54-dec43e8cee29
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21
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Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer, file e3aacdfe-4587-4c98-e053-3705fe0acb7e
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21
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Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry, file e3aacdfe-dda4-4c98-e053-3705fe0acb7e
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21
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Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents, file ca697f88-5aec-4bbf-9f5b-ccaf07347fc1
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20
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Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program, file e3aacdfd-b5de-4c98-e053-3705fe0acb7e
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20
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc8-4c98-e053-3705fe0acb7e
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20
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A twist on the reaction of the CN radical with methylamine in the interstellar medium: New hints from a state-of-the-art quantum-chemical study, file e3aacdfe-4589-4c98-e053-3705fe0acb7e
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20
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Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds, file e3aacdfe-606b-4c98-e053-3705fe0acb7e
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20
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Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone, file e3aacdfe-79b8-4c98-e053-3705fe0acb7e
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20
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Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds, file e3aacdfd-ff64-4c98-e053-3705fe0acb7e
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19
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Fine-tuning of atomic point charges: classical simulations of pyridine in different environments, file e3aacdfe-1cb1-4c98-e053-3705fe0acb7e
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19
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Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches, file e3aacdfe-7494-4c98-e053-3705fe0acb7e
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19
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Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364f-4c98-e053-3705fe0acb7e
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18
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Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions, file e3aacdfe-4be9-4c98-e053-3705fe0acb7e
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18
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Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection, file e3aacdfe-85aa-4c98-e053-3705fe0acb7e
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18
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Gas-phase formation and isomerization reactions of cyanoacetaldehyde, a prebiotic molecule of astrochemical interest, file d16cf860-81a8-466e-9400-37b15cb2c5d9
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17
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Exploiting coordination geometry to selectively predict the r-donor and p-acceptor abilities of ligands: A back-and-forth journey between electronic properties and spectroscopy, file e3aacdfe-5492-4c98-e053-3705fe0acb7e
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17
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Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics, file e3aacdfe-7f5a-4c98-e053-3705fe0acb7e
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17
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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8698-4c98-e053-3705fe0acb7e
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17
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Gliding on Ice in search of accurate and cost-effective computational methods for Astrochemistry on Grains: the puzzling case of the HCN isomerization, file e3aacdfe-952d-4c98-e053-3705fe0acb7e
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17
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General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups, file 72a97501-ccd8-40c8-9e18-2a5589762df7
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16
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On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes, file e3aacdfe-1638-4c98-e053-3705fe0acb7e
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16
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Correct Modeling of Cisplatin: a Paradigmatic Case, file e3aacdfe-1a60-4c98-e053-3705fe0acb7e
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16
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A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond, file e3aacdfe-7653-4c98-e053-3705fe0acb7e
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16
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364d-4c98-e053-3705fe0acb7e
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15
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On the competition between weak O H⋯F and C H⋯F hydrogen bonds, in cooperation with C H⋯O contacts, in the difluoromethane – tert -butyl alcohol cluster, file e3aacdfe-9cec-4c98-e053-3705fe0acb7e
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15
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Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study, file e3aacdfe-bcf7-4c98-e053-3705fe0acb7e
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15
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Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route, file e3aacdfe-cc82-4c98-e053-3705fe0acb7e
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15
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Gas-phase identification of (Z)-1,2-ethenediol, a key prebiotic intermediate in the formose reaction, file 042307c3-d3f4-4a86-98b8-ba7e4dda1d72
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13
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Molecular dynamics simulations enforcing nonperiodic boundary conditions: new developments and application to the solvent shifts of nitroxide magnetic parameters, file b2bee6ff-1b73-4274-969b-3aa07673175b
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13
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Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning, file a8098f49-d989-4980-a638-20ce5fb07ca3
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12
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Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates, file de1f707f-1b08-4c12-9c53-d1a1a63ffdf3
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11
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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8699-4c98-e053-3705fe0acb7e
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11
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ee-4c98-e053-3705fe0acb7e
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11
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PROTEUS: an immersive tool for traveling across space and time scales, file 00806fd1-78bc-4882-86fa-51513b9fd794
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10
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Development, validation, and pilot application of a generalized fluctuating charge model for computational spectroscopy in solution, file cd175477-7cd2-4c52-89b8-3d5b0717f941
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10
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The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f10a-4c98-e053-3705fe0acb7e
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10
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Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file e3aacdfe-1531-4c98-e053-3705fe0acb7e
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10
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Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals, file e3aacdfe-737c-4c98-e053-3705fe0acb7e
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10
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Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm, file e3aacdfe-79b6-4c98-e053-3705fe0acb7e
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10
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Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy, file e3aacdfe-ea69-4c98-e053-3705fe0acb7e
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10
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VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra, file e3aacdfe-1cad-4c98-e053-3705fe0acb7e
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9
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ef-4c98-e053-3705fe0acb7e
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9
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State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space, file d0f91b14-cd99-4a6c-9fc9-4e01da051af3
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8
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Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity, file e3aacdfe-562d-4c98-e053-3705fe0acb7e
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8
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Toward the detection of cyanoketene in the interstellar medium : new hints from quantum chemistry and rotational spectroscopy, file c92b042b-5999-4334-b776-4c6820e10bb5
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7
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Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247), file e3aacdfe-7823-4c98-e053-3705fe0acb7e
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7
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New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations, file eef328d7-1eb5-40d4-92c9-f01668d53a99
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7
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Towards the SMART workflow system for computational spectroscopy, file e3aacdfe-1631-4c98-e053-3705fe0acb7e
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6
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Gas-phase identification of (Z)-1,2-ethenediol, a key prebiotic intermediate in the formose reaction, file e3aacdfe-8b35-4c98-e053-3705fe0acb7e
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6
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Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene : a comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO, file e3ab7b26-ffb8-4c2f-8e65-5fb854fe1adf
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6
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Toward spectroscopic accuracy for the structures of large molecules at DFT cost : refinement and extension of the nano-LEGO approach, file 41d8f0ae-57e3-47ab-af6e-dc888003cd9d
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5
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Virtual Reality bridge between Chemistry and Cultural Heritage: the "Sala degli Stemmi" Case Study, file d04b54d5-a988-45cb-8dc3-a7c896d67660
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5
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| Totale |
2.651 |