INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Journal

Identifier:

E085643

ISSN:

0020-7608

Overview

Outputs (67)

5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation

Academic Article

A Mixed Basis Set of Slater and Gaussian Functions for Molecular Calculations

Academic Article

A Mixed Basis Set of Slater and Gaussian Functions. Integrals with Modified Gaussian Functions

Academic Article

A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals

Academic Article

A molecular dynamics study of large-scale reversible aggregation of anisotropic particles

Academic Article

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study

Academic Article

AB-INITIO POTENTIAL-ENERGY FUNCTION FOR THE DYNAMICS OF THE FLUORONIUM ION

Academic Article

AN ANALYSIS OF THE INTEGRAND OCCURRING IN CORRELATION-ENERGY FUNCTIONALS (VOL 52, PG 705, 1994) - Errata Corrige

Academic Article

Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution.

Academic Article

Ab Initio Study of Preferential Interactions Between Aromatic Side Chains

Academic Article

Ab initio Molecular Modeling of 13C NMR Chemical Shifts of Polymers. 1. Ethylene-Norbornene Copolymers

Academic Article

Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O (1D) + hbr system

Academic Article

Ab initio calculations of isotropic hyperfine coupling constants in beta-ketoenolyl radicals

Academic Article

Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

Academic Article

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Academic Article

Algebraic Formulae of Matrix Elements Between Valence-Bond Determinants for Periodic Systems: The One-Band Linear Case

Academic Article

An Analysis of the Integrand Occurring in Correlation Energy Functionals

Academic Article

Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methyl-cyclopentanone

Academic Article

Classical and quantum dynamics at surfaces: Basic concepts from simple models

Academic Article

Collisional transfer of rotovibrational energy from Quantum Calculations II. The case of LiH with He.

Academic Article

Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations.

Academic Article

Compuond I in horseradish peroxidase enzyme: magnetic state assessment by quadratic confuiguration interaction calculations

Academic Article

Computational Quantum Chemistry in terms of multicenter Slater-type orbitals: entirely numerical procedure for the accurate evaluation of the basic integrals

Academic Article

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

Academic Article

DFT study on electronic properties of single- and double-shell icosahedral fullerenes

Academic Article

David Bishop's approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules

Academic Article

Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide

Academic Article

Doped helium clusters analyzed through quantum chemistry methods

Academic Article

Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline

Academic Article

Electronic structure of BeH2

Academic Article

Enthalpic and Entropic Contributions of Water Molecules to the Functional T-> R Transition of Human Hemoglobin in Solution

Academic Article

Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials

Academic Article

Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide

Academic Article

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

Academic Article

Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems

Academic Article

Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

Academic Article

Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline

Academic Article

Is the S2N2 ring a singlet diradical? Critical analysis of alternative valence bond descriptions

Academic Article

Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution

Academic Article

Nature of the chemical bonding in D3h [MH3M]+ cations (M = Be, Mg)

Academic Article

New translation method for STO's and its application to Calculation of Overlap Integrals

Academic Article

New translation method for STO's and its application to Calculation of two-centre two-electron integrals

Academic Article

On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion

Academic Article

On the separability between valence and conduction bands in transition metal clusters

Academic Article

Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

Academic Article

Orthogonal Polynomials of a discrete variable as expansion basis sets in quantum machanics.The hyperquantization algorithm.

Academic Article

Potential surfaces and non-adiabatic couplings in ionic systems: a study of the (O2 + H)+ interactions.

Academic Article

Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)

Academic Article

Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical Gaussian Functions

Academic Article

Role of the electronic properties of azurin active site in the electron-transfer process

Academic Article

Semiclassical Molecular Dynamics Simulation of Surface Processes: Application to the Hydrogen Atom Recombination on Graphite

Academic Article

Separability between valence and conduction bands in transition metal clusters (vol 100, pg 277, 2004) - Errata Corrige

Academic Article

Static field ionization of the spherically confined hydrogen atom

Academic Article

THE CHEMISORPTION OF HYDROGEN ON CU(111) - A DYNAMICAL STUDY

Academic Article

THE CORE ELECTRON SHAKE PHENOMENON

Academic Article

The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives

Academic Article

The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces

Academic Article

The role of metals in amyloid aggregation - Experiments and ab initio simulations

Academic Article

Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules

Academic Article

Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine

Academic Article

Theory of electronically nonadiabatic reactions: Rotational, coriolis, spin-orbit couplings and the hyperquantization algorithm

Academic Article

Tight binding parametrization of transition and noble metal clusters

Academic Article

Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution

Academic Article

Time-dependent density-functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18anion: Validation of the computational protocol

Academic Article

Toward anharmonic computations of vibrational spectra for large molecular systems

Academic Article

Vibronic coupling in electronic transitions with significant Duschinsky effect

Academic Article

eQE: An open-source density functional embedding theory code for the condensed phase

Academic Article

No Results Found

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Overview

Outputs (67)