Sfoglia per Autore
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald
2015-01-01 Lagardã¨re, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancã¨s, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean Philip
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
2015-01-01 Caprasecca, Stefano; Jurinovich, Sandro; Louis, Lagardère; Benjamin, Stamm; Lipparini, Filippo
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
2015-01-01 Lipparini, Filippo; Louis, Lagardère; Christophe, Raynaud; Benjamin, Stamm; Eric, Cancès; Mennucci, Benedetta; Michael, Schnieders; Pengyu, Ren; Yvon, Maday; Jean Philip, Piquemal
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
2016-01-01 Kratz, Eric G.; Walker, Alice R.; Lagardã¨re, Louis; Lipparini, Filippo; Piquemal, Jean Philip; Andrés Cisneros, G.
A new discretization for the polarizable continuum model within the domain decomposition paradigm
2016-01-01 Stamm, Benjamin; Cancã¨s, Eric; Lipparini, Filippo; Maday, Yvon
Perspective: Polarizable continuum models for quantum-mechanical descriptions
2016-01-01 Lipparini, Filippo; Mennucci, Benedetta
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian
2016-01-01 Lipparini, Filippo; Gauss, Jürgen
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016-01-01 Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean Philip; Mennucci, Benedetta
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm
2017-01-01 Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
2017-01-01 Lipparini, Filippo; Kirsch, Till; Köhn, Andreas; Gauss, Jürgen
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
2017-01-01 Eriksen, Janus J; Lipparini, Filippo; Gauss, Jürgen
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
2017-01-01 Loco, Daniele; Lagardere, LOUIS MARIE BERNARD MACAIRE; Caprasecca, Stefano; Lipparini, Filippo; Mennucci, Benedetta; Piquemal, Jean Philip
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced point Dipole Polarizable Force Fields
2017-01-01 Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng; Harger, Matthew; Torabifard, Hedieh; Cisneros, Andres; Schnieders, Michael; Gresh, Nohad; Maday, Yvon; Ren, Pengyu; Ponder, Jay W.; Piquemal, Jean-Philip
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
2017-01-01 Donati, Greta; Wildman, Andrew; Caprasecca, Stefano; Lingerfelt, David B; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model
2018-01-01 Stamm, Benjamin; Lagardère, Louis; Scalmani, Giovanni; Gatto, Paolo; Cancès, Eric; Piquemal, Jean-Philip; Maday, Yvon; Mennucci, Benedetta; Lipparini, Filippo
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model
2018-01-01 Wildman, Andrew; Donati, Greta; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
2018-01-01 Caprasecca, Stefano; Cupellini, Lorenzo; Jurinovich, Sandro; Loco, Daniele; Lipparini, Filippo; Mennucci, Benedetta
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles
2019-01-01 Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains
2019-01-01 Corbella, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory; Curutchet, Carles
Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism
2019-01-01 Casotti, Gianluca; Ciancaleoni, Gianluca; Lipparini, Filippo; Nieri, Chiara; Iuliano, Anna
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald | 1-gen-2015 | Lagardã¨re, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancã¨s, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean Philip | |
| Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding | 1-gen-2015 | Caprasecca, Stefano; Jurinovich, Sandro; Louis, Lagardère; Benjamin, Stamm; Lipparini, Filippo | |
| Polarizable Molecular Dynamics in a Polarizable Continuum Solvent | 1-gen-2015 | Lipparini, Filippo; Louis, Lagardère; Christophe, Raynaud; Benjamin, Stamm; Eric, Cancès; Mennucci, Benedetta; Michael, Schnieders; Pengyu, Ren; Yvon, Maday; Jean Philip, Piquemal | |
| LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields | 1-gen-2016 | Kratz, Eric G.; Walker, Alice R.; Lagardã¨re, Louis; Lipparini, Filippo; Piquemal, Jean Philip; Andrés Cisneros, G. | |
| A new discretization for the polarizable continuum model within the domain decomposition paradigm | 1-gen-2016 | Stamm, Benjamin; Cancã¨s, Eric; Lipparini, Filippo; Maday, Yvon | |
| Perspective: Polarizable continuum models for quantum-mechanical descriptions | 1-gen-2016 | Lipparini, Filippo; Mennucci, Benedetta | |
| Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian | 1-gen-2016 | Lipparini, Filippo; Gauss, Jürgen | |
| A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations | 1-gen-2016 | Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean Philip; Mennucci, Benedetta | |
| Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm | 1-gen-2017 | Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin | |
| Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium | 1-gen-2017 | Lipparini, Filippo; Kirsch, Till; Köhn, Andreas; Gauss, Jürgen | |
| Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit | 1-gen-2017 | Eriksen, Janus J; Lipparini, Filippo; Gauss, Jürgen | |
| Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding | 1-gen-2017 | Loco, Daniele; Lagardere, LOUIS MARIE BERNARD MACAIRE; Caprasecca, Stefano; Lipparini, Filippo; Mennucci, Benedetta; Piquemal, Jean Philip | |
| Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced point Dipole Polarizable Force Fields | 1-gen-2017 | Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng; Harger, Matthew; Torabifard, Hedieh; Cisneros, Andres; Schnieders, Michael; Gresh, Nohad; Maday, Yvon; Ren, Pengyu; Ponder, Jay W.; Piquemal, Jean-Philip | |
| Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field | 1-gen-2017 | Donati, Greta; Wildman, Andrew; Caprasecca, Stefano; Lingerfelt, David B; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong | |
| How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model | 1-gen-2018 | Stamm, Benjamin; Lagardère, Louis; Scalmani, Giovanni; Gatto, Paolo; Cancès, Eric; Piquemal, Jean-Philip; Maday, Yvon; Mennucci, Benedetta; Lipparini, Filippo | |
| Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model | 1-gen-2018 | Wildman, Andrew; Donati, Greta; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong | |
| A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes | 1-gen-2018 | Caprasecca, Stefano; Cupellini, Lorenzo; Jurinovich, Sandro; Loco, Daniele; Lipparini, Filippo; Mennucci, Benedetta | |
| Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles | 1-gen-2019 | Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo | |
| Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains | 1-gen-2019 | Corbella, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory; Curutchet, Carles | |
| Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism | 1-gen-2019 | Casotti, Gianluca; Ciancaleoni, Gianluca; Lipparini, Filippo; Nieri, Chiara; Iuliano, Anna |
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