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
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Rivista
Codice:
E085643
ISSN:
0020-7608
Dati Generali
Dati Generali
Pubblicazioni (67)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation
Articolo
A Mixed Basis Set of Slater and Gaussian Functions for Molecular Calculations
Articolo
A Mixed Basis Set of Slater and Gaussian Functions. Integrals with Modified Gaussian Functions
Articolo
A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals
Articolo
A molecular dynamics study of large-scale reversible aggregation of anisotropic particles
Articolo
A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study
Articolo
AB-INITIO POTENTIAL-ENERGY FUNCTION FOR THE DYNAMICS OF THE FLUORONIUM ION
Articolo
AN ANALYSIS OF THE INTEGRAND OCCURRING IN CORRELATION-ENERGY FUNCTIONALS (VOL 52, PG 705, 1994) - Errata Corrige
Articolo
Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution.
Articolo
Ab Initio Study of Preferential Interactions Between Aromatic Side Chains
Articolo
Ab initio Molecular Modeling of 13C NMR Chemical Shifts of Polymers. 1. Ethylene-Norbornene Copolymers
Articolo
Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O (1D) + hbr system
Articolo
Ab initio calculations of isotropic hyperfine coupling constants in beta-ketoenolyl radicals
Articolo
Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach
Articolo
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
Articolo
Algebraic Formulae of Matrix Elements Between Valence-Bond Determinants for Periodic Systems: The One-Band Linear Case
Articolo
An Analysis of the Integrand Occurring in Correlation Energy Functionals
Articolo
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methyl-cyclopentanone
Articolo
Classical and quantum dynamics at surfaces: Basic concepts from simple models
Articolo
Collisional transfer of rotovibrational energy from Quantum Calculations II. The case of LiH with He.
Articolo
Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations.
Articolo
Compuond I in horseradish peroxidase enzyme: magnetic state assessment by quadratic confuiguration interaction calculations
Articolo
Computational Quantum Chemistry in terms of multicenter Slater-type orbitals: entirely numerical procedure for the accurate evaluation of the basic integrals
Articolo
Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra
Articolo
DFT study on electronic properties of single- and double-shell icosahedral fullerenes
Articolo
David Bishop's approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules
Articolo
Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide
Articolo
Doped helium clusters analyzed through quantum chemistry methods
Articolo
Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline
Articolo
Electronic structure of BeH2
Articolo
Enthalpic and Entropic Contributions of Water Molecules to the Functional T-> R Transition of Human Hemoglobin in Solution
Articolo
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials
Articolo
Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide
Articolo
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
Articolo
Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems
Articolo
Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model
Articolo
Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline
Articolo
Is the S2N2 ring a singlet diradical? Critical analysis of alternative valence bond descriptions
Articolo
Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution
Articolo
Nature of the chemical bonding in D3h [MH3M]+ cations (M = Be, Mg)
Articolo
New translation method for STO's and its application to Calculation of Overlap Integrals
Articolo
New translation method for STO's and its application to Calculation of two-centre two-electron integrals
Articolo
On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion
Articolo
On the separability between valence and conduction bands in transition metal clusters
Articolo
Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory
Articolo
Orthogonal Polynomials of a discrete variable as expansion basis sets in quantum machanics.The hyperquantization algorithm.
Articolo
Potential surfaces and non-adiabatic couplings in ionic systems: a study of the (O2 + H)+ interactions.
Articolo
Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)
Articolo
Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical Gaussian Functions
Articolo
Role of the electronic properties of azurin active site in the electron-transfer process
Articolo
Semiclassical Molecular Dynamics Simulation of Surface Processes: Application to the Hydrogen Atom Recombination on Graphite
Articolo
Separability between valence and conduction bands in transition metal clusters (vol 100, pg 277, 2004) - Errata Corrige
Articolo
Static field ionization of the spherically confined hydrogen atom
Articolo
THE CHEMISORPTION OF HYDROGEN ON CU(111) - A DYNAMICAL STUDY
Articolo
THE CORE ELECTRON SHAKE PHENOMENON
Articolo
The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives
Articolo
The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces
Articolo
The role of metals in amyloid aggregation - Experiments and ab initio simulations
Articolo
Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules
Articolo
Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine
Articolo
Theory of electronically nonadiabatic reactions: Rotational, coriolis, spin-orbit couplings and the hyperquantization algorithm
Articolo
Tight binding parametrization of transition and noble metal clusters
Articolo
Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution
Articolo
Time-dependent density-functional study of the photoabsorption spectrum of Au
25
(SC
2
H
4
C
6
H
5
)
18
anion: Validation of the computational protocol
Articolo
Toward anharmonic computations of vibrational spectra for large molecular systems
Articolo
Vibronic coupling in electronic transitions with significant Duschinsky effect
Articolo
eQE: An open-source density functional embedding theory code for the condensed phase
Articolo
No Results Found
«
‹
{pageNumber}
›
»
{startItem} - {endItem} di {itemsNumber}
5 per pagina
10 per pagina
30 per pagina
vedi tutti
