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JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Rivista
Codice:
E188662
ISSN:
1549-9618
Dati Generali
Dati Generali
Pubblicazioni (36)
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A Case Study of an Energy Barrier in Li-Ion Battery Cathode Material Using DFT and Post-HF Approaches
Articolo
Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
Articolo
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description
Articolo
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
Articolo
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
Articolo
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3
Articolo
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals
Articolo
Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models
Articolo
Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles
Articolo
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Articolo
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation
Articolo
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme
Articolo
Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules
Articolo
Does Dispersion Dominate over H-Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents
Articolo
Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods
Articolo
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method
Articolo
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!
Articolo
Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree-Fock Solution
Articolo
Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function
Articolo
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
Articolo
Hole Hopping Rates in Organic Semiconductors: A Second-Order Cumulant Approach
Articolo
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces
Articolo
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
Articolo
Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation
Articolo
Method dependence of proline ring flexibility in the poly-L-proline type II polymer
Articolo
Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients
Articolo
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method
Articolo
Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation
Articolo
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
Articolo
Quantum Dynamics of Electron Transfer from Bacteriochlorophyll to Pheophytin in Bacterial Reaction Centers
Articolo
Quantum dynamics of radiationless electronic transitions including normal modes displacements and duschinsky rotations: A second-order cumulant approach
Articolo
Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates
Articolo
Simulation of Nonlinear Femtosecond Signals at Finite Temperature via a Thermo Field Dynamics-Tensor Train Method: General Theory and Application to Time- And Frequency-Resolved Fluorescence of the Fenna-Matthews-Olson Complex
Articolo
Simulation of time- And frequency-resolved four-wave-mixing signals at finite temperatures: A thermo-field dynamics approach
Articolo
Thermo-Field Dynamics Approach to Photo-induced Electronic Transitions Driven by Incoherent Thermal Radiation
Articolo
Work Function of Oxide Ultrathin Films on the Ag(100) Surface
Articolo
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