Sfoglia per Autore
Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics
2015-01-01 Gresh, N.; Hage, K. E.; Goldwaser, E.; de Courcy, B.; Chaudret, R.; Perahia, D.; Narth, C.; Lagardere, L.; Lipparini, F.; Piquemal, J. -P.
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
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
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
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
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.
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
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
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
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
2017-01-01 Eriksen, Janus J; Lipparini, Filippo; Gauss, Jürgen
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
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
Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm
2017-01-01 Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin
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
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
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States
2019-01-01 Ren, Sijin; Lipparini, Filippo; Mennucci, Benedetta; Caricato, Marco
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
2019-01-01 Nottoli, M.; Stamm, B.; Scalmani, G.; Lipparini, F.
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging
2019-01-01 Brünken, Sandra; Lipparini, Filippo; Stoffels, Alexander; Jusko, Pavol; Redlich, Britta; Gauss, Jürgen; Schlemmer, Stephan
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics | 1-gen-2015 | Gresh, N.; Hage, K. E.; Goldwaser, E.; de Courcy, B.; Chaudret, R.; Perahia, D.; Narth, C.; Lagardere, L.; Lipparini, F.; Piquemal, J. -P. | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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. | |
| 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 | |
| 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 | |
| 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 | |
| Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit | 1-gen-2017 | Eriksen, Janus J; Lipparini, Filippo; Gauss, Jürgen | |
| 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 | |
| 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 | |
| Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm | 1-gen-2017 | Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin | |
| 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 | |
| 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 | |
| Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States | 1-gen-2019 | Ren, Sijin; Lipparini, Filippo; Mennucci, Benedetta; Caricato, Marco | |
| Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model | 1-gen-2019 | Nottoli, M.; Stamm, B.; Scalmani, G.; Lipparini, F. | |
| Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging | 1-gen-2019 | Brünken, Sandra; Lipparini, Filippo; Stoffels, Alexander; Jusko, Pavol; Redlich, Britta; Gauss, Jürgen; Schlemmer, Stephan |
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