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Pubblicazioni
THE JOURNAL OF CHEMICAL PHYSICS
Rivista
Codice:
E090899
ISSN:
0021-9606
Dati Generali
Dati Generali
Pubblicazioni (84)
Pulisci
Ordina Pubblicazioni:
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A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations
Articolo
A diffusion Monte Carlo accurate interaction potential between H and PsH
Articolo
A post-HF approach to the sunscreen octyl methoxycinnamate
Articolo
A spline approach to trial wave functions for variational and diffusion Monte Carlo
Articolo
An investigation of nodal structures and the construction of trial wave functions
Articolo
An unconstrained DFT approach to microphase formation and application to binary Gaussian mixtures
Articolo
Annihilation rate in positronic systems by quantum Monte Carlo: e(+)LiH as test case
Articolo
Antisymmetry in the quantum Monte Carlo method with the A‐function technique: H b Σ, H c Π, He 1 S
Articolo
Bayesian calibration of force-fields from experimental data: TIP4P water
Articolo
Broken particle-hole symmetry in critical fluids
Articolo
CONTROL OF THE ADIABATIC ELECTRONIC STATE IN ABINITIO MOLECULAR-DYNAMICS
Articolo
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Articolo
Cation-anion versus cation-framework interactions in sodalites: First-principles study of model Cu-exchanged sodalites
Articolo
Classical polarizable force fields parametrized from ab initio calculations
Articolo
Communication: Nucleation of quantized vortex rings in 4He nanodroplets
Articolo
Compact boundary-condition-determined wave function for positronium hydride (PsH)
Articolo
Comparison of different propagators in diffusion Monte Carlo simulations of noble gas clusters
Articolo
Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization
Articolo
Conjugating precision and acquisition time in a Doppler broadening regime by interleaved frequency-agile rapid-scanning cavity ring-down spectroscopy
Articolo
Delayed rejection variational Monte Carlo
Articolo
Diffusion Monte Carlo simulations of gas phase and adsorbed D2-(H2)n clusters
Articolo
Dipolar host guest interactions and geometrical confinement at the basis of the stability of one-dimensional ice in zeolite bikitaite
Articolo
Discretization error-free estimate of low temperature statistical dissociation rates in gas phase: Applications to Lennard-Jones clusters X(13-n)Y(n) (n=0-3)
Articolo
Dynamics of photoexcited Ba+ cations in 4He nanodroplets
Articolo
Effect of the cluster angular momentum J and the projectile orbital momentum L on capture probability and postcollision dynamics
Articolo
Efficient and robust quantum Monte Carlo estimate of the total and spin electron densities at nuclei
Articolo
Efficient calculation of low energy statistical rates for gas phase dissociation using umbrella sampling
Articolo
Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities
Articolo
Energy and density analyses of the H2 molecule from the united atom to dissociation: the 1 Sigma g states.
Articolo
Energy and density analysis of the H2 molecule from the united atom to dissociation: The 3 Sigma g and 3 Sigma u states.
Articolo
Enhancement of depletion forces by electrostatic depletant repulsion
Articolo
Exploring run-and-tumble movement in confined settings through simulation
Articolo
Exploring the importance of quantum effects in nucleation: The archetypical Ne_n case
Articolo
Fluctuating pseudoatoms in metallic fluids
Articolo
Ground state and excitation dynamics in Ag doped helium clusters
Articolo
Ground state and excitation dynamics in Ag doped helium clusters
Articolo
Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation
Articolo
Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O(2)@He(n)
Articolo
Hydrophobic effects: A computer simulation study of the temperature influence in dilute O-2 aqueous solutions
Articolo
Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates
Articolo
Improved diffusion Monte Carlo for bosonic systems using time-step extrapolation "on the fly"
Articolo
Improved diffusion Monte Carlo propagators for bosonic systems using Ito calculus
Articolo
Improved importance sampling distribution for rate constant calculation
Articolo
Independent center, independent electron approximation for dynamics of molecules and clusters
Articolo
Independent center, independent electron approximation for dynamics of molecules and clusters
Articolo
Infinite swapping in curved spaces
Articolo
Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He-2 and He-LiH
Articolo
Macroscopic evidences for non-Rice-Ramsperger-Kassel effects in the reaction between H3O+ and D2O: The occurrence of nonstatistical isotopic branching ratio
Articolo
Nodal surfaces and interdimensional degeneracies
Articolo
On possible simplifications in the theoretical description of gas phase atomic cluster dissociation
Articolo
On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion
Articolo
On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks
Articolo
On the nodal structure of single-particle approximation based atomic wave functions
Articolo
Optical extinction, refractive index, and multiple scattering for suspensions of interacting colloidal particles
Articolo
Positron and positronium chemistry by quantum Monte Carlo. III. Ground state of OH,Ps , CH,Ps , and NH2,Ps complexes
Articolo
Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?
Articolo
Positron and positronium chemistry by quantum Monte Carlo. V. The ground state potential energy curve of e(+)LiH
Articolo
Positron and positronium chemistry by quantum Monte Carlo. VI. The ground state of LiPs, NaPs, e(+)Be, and e(+)Mg
Articolo
Positron chemistry by quantum Monte Carlo. II. Ground-state of position-polar molecule complexes
Articolo
Positronium chemistry by quantum Monte Carlo. I. Positronium-first row atom complexes
Articolo
Predicting atomic dopant solvation in helium clusters: The MgHen case
Articolo
Quantum Monte Carlo calculations of molecular electron affinities: First-row hydrides
Articolo
Quantum Monte Carlo calculations of the dimerization energy of borane
Articolo
Quantum Monte Carlo investigation of small He-4 clusters with a He-3 impurity
Articolo
Quantum Monte Carlo simulations of selected ammonia clusters (n=2-5): Isotope effects on the ground state of typical hydrogen bonded systems
Articolo
Quantum Monte Carlo study of the H- impurity in small helium clusters
Articolo
Quantum simulations of the hydrogen molecule on ammonia clusters
Articolo
Random-walk approach to mapping nodal regions of N-body wave functions: Ground-state Hartree-Fock wave functions for Li-C
Articolo
Response to "Comment on 'Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?' " J. Chem. Phys. 111, 108 (1999)
Articolo
Robust wave function optimization procedures in quantum Monte Carlo methods
Articolo
SELF-INTERACTION CORRECTED DENSITY FUNCTIONALS AND THE STRUCTURE OF METAL-CLUSTERS
Articolo
SOLVATED ALKALI ATOMS AND ELECTRON-TRANSFER PARAMAGNETIC ION-PAIRS - SOME COMMON TRENDS FROM COMPUTER-SIMULATION STUDIES
Articolo
Sedimentation equilibrium and the Generalized Archimedes' Principle
Articolo
Spatial-partitioning-based acceleration for variational Monte Carlo
Articolo
Stability and production of positron-diatomic molecule complexes
Articolo
Temperature-driven flows in nanochannels: Theory and simulations
Articolo
The stability of e+H-2
Articolo
Theoretical characterization of dihydrogen adducts with alkaline cations
Articolo
Theoretical characterization of dihydrogen adducts with halide anions
Articolo
Thermodynamic properties of ammonia clusters (NH(3))(n) n=2-11: Comparing classical and quantum simulation results for hydrogen bonded species
Articolo
Two positrons can form a chemical bond in (PsH)2
Articolo
Universal behavior of soft-core fluids near the threshold of thermodynamic stability
Articolo
Zero temperature quantum properties of small protonated water clusters (H2O)(n)H+ (n=1-5)
Articolo
e+(PsH)2: A three-positron molecule with a positronic chemical bond
Articolo
No Results Found
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