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JOURNAL OF COMPUTATIONAL CHEMISTRY

Journal
Identifier:
E091174
ISSN:
0192-8651
  • Overview

Overview

Outputs (45)

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A Simplified Representation of the Potential Produced by Gaussian Charge Distributions
Academic Article
A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m=fe, ru, os)
Academic Article
A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
Academic Article
A new computational strategy to analyze the interactions of ERalpha and ERbeta with Different ERE Sequences.
Academic Article
An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States+
Academic Article
An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages
Academic Article
An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study
Academic Article
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases?
Academic Article
Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case
Academic Article
Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case
Academic Article
Chemical Information from the Source Function
Academic Article
Coarse-grained force field for the nucleosome from self-consistent multiscaling
Academic Article
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character
Academic Article
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
Academic Article
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis
Academic Article
Does Enhanced Oxygen Activation Always Facilitate CO Oxidation on Gold Clusters?
Academic Article
Energy-based prediction of amino acid-nucleotide base recognition.
Academic Article
Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulations
Academic Article
FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation
Academic Article
Force-Field Modeling through Quantum Mechanical Calculations: Molecular Dynamics Simulations of a Nematogenic Molecule in its Condensed Phases
Academic Article
Free energy perturbation and molecular dynamics calculations of copper binding to azurin.
Academic Article
GolP: an atomistic force-field to describe the interaction of proteins with Au(111) surfaces
Academic Article
Halogen Bonds with Benzene: an Assessment of DFT Functionals
Academic Article
High-precision calculation of Hartree-Fock energy of crystals
Academic Article
Implementation and Use of a Direct, Partially Integral-Driven Non-Dyson Propagator Method for Molecular Ionization
Academic Article
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-draw tool
Academic Article
Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces
Academic Article
Modelling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal
Academic Article
Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories
Academic Article
Nine questions on energy decomposition analysis
Academic Article
On the efficient evaluation of Fourier patterns of nanoparticles and clusters
Academic Article
Orbital-Orthogonality Constraints and Basis-Set Optimisation
Academic Article
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure
Academic Article
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution
Academic Article
Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations
Academic Article
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases
Academic Article
Source function and plane waves: Toward complete bader analysis
Academic Article
Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis
Academic Article
TacoxDNA: A user-friendly web server for simulations of complex DNA structures, from single strands to origami
Academic Article
The Effect of the Intermolecular Potential Formulation on the State-Selected Energy Exchange Rate Coefficients in N-2-N-2 Collisions
Academic Article
The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach
Academic Article
Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches
Academic Article
Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches
Academic Article
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
Academic Article
Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study
Academic Article
No Results Found
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