Skip to Main Content (Press Enter)
×
Home
Corsi
Insegnamenti
Professioni
Persone
Pubblicazioni
Strutture
Terza Missione
Attività
Competenze
IT
EN
☰
UNI-FIND
|
UNI-FIND
unimore.it
IT
EN
×
Home
Corsi
Insegnamenti
Professioni
Persone
Pubblicazioni
Strutture
Terza Missione
Attività
Competenze
☰
Pubblicazioni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Rivista
Codice:
E188662
ISSN:
1549-9618
Dati Generali
Dati Generali
Pubblicazioni (37)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
A Mixed Protein Structure Network and Elastic Network Model Approach to Predict the Structural Communication in Biomolecular Systems: The PDZ2 Domain from Tyrosine Phosphatase 1E As a Case Study
Articolo
A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface
Articolo
A-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement
Articolo
Accelerating Data Set Population for Training Machine Learning Potentials with Automated System Generation and Strategic Sampling
Articolo
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite
Articolo
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses
Articolo
Aromaticity of alpha-Oligothiophenes and EquivalentOligothienoacenes
Articolo
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3
Articolo
Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases
Articolo
Biased Molecular Simulations for Free-Energy Mapping: A Comparison on the KcsA Channel as a Test Case
Articolo
Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields
Articolo
Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?
Articolo
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Articolo
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study
Articolo
Computational Screening of Rhodopsin Mutations Associated with Retinitis Pigmentosa
Articolo
Computational analysis of current and noise properties of a single open ion channel
Articolo
Effect of anharmonicity on adsorption thermodynamics
Articolo
Electric Field Effects on Short Fibrils of A beta Amyloid Peptides
Articolo
Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory
Articolo
GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
Articolo
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules
Articolo
Going Beyond the GW Approximation Using the Time-Dependent Hartree-Fock Vertex
Abstract
Large scale GW calculations
Articolo
Metadynamics with Discriminants: A Tool for Understanding Chemistry
Articolo
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Articolo
Nuclear magnetoelectric shieldings for chiral discrimination in NMR spectroscopy. Theoretical study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine molecules
Articolo
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
Articolo
Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes
Articolo
Quantum chemical free energies: Structure optimization and vibrational frequencies in normal modes
Articolo
Relative weights of σ and π ring currents in a few simple monocycles
Articolo
Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions
Articolo
Ring current model and anisotropic magnetic response of cyclopropane
Articolo
Robustness of Local Predictions in Atomistic Machine Learning Models
Articolo
Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations
Articolo
Structural Determinants of Constitutive Activation of Gα Proteins: Transducin as a Paradigm
Articolo
Tautomeric Equilibrium in Condensed Phases
Articolo
Wavelet transform for spectroscopic analysis: Application to diols in water
Articolo
No Results Found
«
‹
{pageNumber}
›
»
{startItem} - {endItem} di {itemsNumber}
5 per pagina
10 per pagina
30 per pagina
vedi tutti
