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The Journal of Chemical Physics
|
August 22, 2021
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
Sophia Burger, Filippo Lipparini, Jürgen Gauss, et al.
Journal of Chemical Theory and Computation
|
July 3, 2019
Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States
Sijin Ren, Filippo Lipparini, Benedetta Mennucci, et al.
Journal of Chemical Theory and Computation
|
June 14, 2017
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
Filippo Lipparini, Till Kirsch, Andreas Köhn, et al.
The Journal of Chemical Physics
|
September 22, 2011
Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects
Chiara Cappelli, Filippo Lipparini, Julien Bloino, et al.
Physical Review. B, Condensed Matter
|
September 15, 1995
Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials
Alasia, Serra, Broglia, et al.
Journal of Chemical Theory and Computation
|
September 12, 2019
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
Michele Nottoli, Benjamin Stamm, Giovanni Scalmani, et al.
The Journal of Physical Chemistry. A
|
March 2, 2026
A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
February 8, 2016
A new discretization for the polarizable continuum model within the domain decomposition paradigm
Benjamin Stamm, Eric Cancès, Filippo Lipparini, et al.
The Journal of Physical Chemistry Letters
|
August 21, 2015
Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase
Chiara Cappelli, Julien Bloino, Filippo Lipparini, et al.
Journal of Computational Chemistry
|
December 24, 2024
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini, et al.
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Search research articles
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Showing results (41-50 of 139) with videos related to
Sort By:
Page
of 14
The Journal of Chemical Physics
|
August 22, 2021
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
Sophia Burger, Filippo Lipparini, Jürgen Gauss, et al.
Journal of Chemical Theory and Computation
|
July 3, 2019
Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States
Sijin Ren, Filippo Lipparini, Benedetta Mennucci, et al.
Journal of Chemical Theory and Computation
|
June 14, 2017
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
Filippo Lipparini, Till Kirsch, Andreas Köhn, et al.
The Journal of Chemical Physics
|
September 22, 2011
Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects
Chiara Cappelli, Filippo Lipparini, Julien Bloino, et al.
Physical Review. B, Condensed Matter
|
September 15, 1995
Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials
Alasia, Serra, Broglia, et al.
Journal of Chemical Theory and Computation
|
September 12, 2019
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
Michele Nottoli, Benjamin Stamm, Giovanni Scalmani, et al.
The Journal of Physical Chemistry. A
|
March 2, 2026
A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
February 8, 2016
A new discretization for the polarizable continuum model within the domain decomposition paradigm
Benjamin Stamm, Eric Cancès, Filippo Lipparini, et al.
The Journal of Physical Chemistry Letters
|
August 21, 2015
Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase
Chiara Cappelli, Julien Bloino, Filippo Lipparini, et al.
Journal of Computational Chemistry
|
December 24, 2024
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini, et al.
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of 14