Skip to Main Content (Press Enter)
×
Home
Persone
Pubblicazioni
Strutture
Competenze
IT
EN
☰
UNI-FIND
|
UNI-FIND
cnr.it
IT
EN
×
Home
Persone
Pubblicazioni
Strutture
Competenze
☰
Pubblicazioni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (ONLINE)
Rivista
Codice:
E233995
ISSN:
1549-9626
Dati Generali
Dati Generali
Pubblicazioni (37)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations
Articolo
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method to Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
Articolo
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
Articolo
Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte Carlo
Articolo
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
Articolo
Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods
Articolo
Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases
Articolo
Exploring the Spatial Features of Electronic Transitions in Molecular and Biomolecular Systems by Swift Electrons
Articolo
First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals
Articolo
Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair
Articolo
Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
Articolo
Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms
Articolo
How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach
Articolo
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties
Articolo
Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives
Articolo
Mechanisms of differential allosteric modulation in homologous proteins: Insights from the analysis of internal dynamics and energetics of PDZ domains
Articolo
Minimalist model for the dynamics of helical polypeptides: a statistic-based parameterization
Articolo
Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ??*/n?* Decay of Thymine in Water as a Test Case
Articolo
Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics
Articolo
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution.
Articolo
Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model
Articolo
Optimization of a New Reactive Force Field for Silver-Based Materials
Articolo
Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow-Slater Expansions
Articolo
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes
Articolo
Role of Electron Correlation along the Water Splitting Reaction
Articolo
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
Articolo
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods
Articolo
Spectral "Fine" Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State
Articolo
Static and field-oriented properties of bowl-shaped polynuclear aromatic hydrocarbon fragments
Articolo
Structural Determinants of Constitutive Activation of G? Proteins: Transducin as a Paradigm
Articolo
Studying the Dynamics of a Complex G-Quadruplex System: Insights into the Comparison of MD and NMR Data
Articolo
The Structural Asymmetry of Mitochondrial Hsp90 (Trap1) Determines Fine Tuning of Functional Dynamics
Articolo
Theoretical S1 <- S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory
Articolo
Tuning Electron Transport through Functionalized C20H10 Molecular Junctions
Articolo
Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor
Articolo
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study
Articolo
Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
Articolo
No Results Found
«
‹
{pageNumber}
›
»
{startItem} - {endItem} di {itemsNumber}
5 per pagina
10 per pagina
30 per pagina
vedi tutti
