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	1.	The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces. [electronic resource] by Aviat, Félix Lagardère, Louis Piquemal, Jean-Philip Producer: 20180611 In: The Journal of chemical physics vol. 147 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	2.	Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics. [electronic resource] by Lagardère, Louis Aviat, Félix Piquemal, Jean-Philip Publication details: The journal of physical chemistry letters May 2019 In: The journal of physical chemistry letters vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	3.	Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems. [electronic resource] by Célerse, Frédéric Lagardère, Louis Derat, Etienne Piquemal, Jean-Philip Publication details: Journal of chemical theory and computation Jun 2019 In: Journal of chemical theory and computation vol. 15 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	4.	Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding. [electronic resource] by Caprasecca, Stefano Jurinovich, Sandro Lagardère, Louis Stamm, Benjamin Lipparini, Filippo Producer: 20160310 In: Journal of chemical theory and computation vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	5.	Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model. [electronic resource] by Poier, Pier Paolo Lagardère, Louis Piquemal, Jean-Philip Jensen, Frank Producer: 20191113 In: Journal of chemical theory and computation vol. 15 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	6.	A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms. [electronic resource] by Stamm, Benjamin Lagardère, Louis Polack, Étienne Maday, Yvon Piquemal, Jean-Philip Producer: 20181005 In: The Journal of chemical physics vol. 149 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	7.	AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. [electronic resource] by Wu, Xiaojing Clavaguera, Carine Lagardère, Louis Piquemal, Jean-Philip de la Lande, Aurélien Producer: 20180614 In: Journal of chemical theory and computation vol. 14 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	8.	Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. [electronic resource] by Loco, Daniele Lagardère, Louis Caprasecca, Stefano Lipparini, Filippo Mennucci, Benedetta Piquemal, Jean-Philip Producer: 20180404 In: Journal of chemical theory and computation vol. 13 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	9.	Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li [electronic resource] by Gresh, Nohad Naseem-Khan, Sehr Lagardère, Louis Piquemal, Jean-Philip Sponer, Judit E Sponer, Jiri Producer: 20180503 In: The journal of physical chemistry. B vol. 121 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	10.	A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. [electronic resource] by Loco, Daniele Polack, Étienne Caprasecca, Stefano Lagardère, Louis Lipparini, Filippo Piquemal, Jean-Philip Mennucci, Benedetta Producer: 20180129 In: Journal of chemical theory and computation vol. 12 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	11.	LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. [electronic resource] by Kratz, Eric G Walker, Alice R Lagardère, Louis Lipparini, Filippo Piquemal, Jean-Philip Andrés Cisneros, G Producer: 20161213 In: Journal of computational chemistry vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	12.	S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations. [electronic resource] by Chaudret, Robin Gresh, Nohad Narth, Christophe Lagardère, Louis Darden, Thomas A Cisneros, G Andrés Piquemal, Jean-Philip Producer: 20150522 In: The journal of physical chemistry. A vol. 118 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13.	Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. [electronic resource] by Harger, Matthew Li, Daniel Wang, Zhi Dalby, Kevin Lagardère, Louis Piquemal, Jean-Philip Ponder, Jay Ren, Pengyu Producer: 20190521 In: Journal of computational chemistry vol. 38 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	14.	Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. [electronic resource] by Loco, Daniele Lagardère, Louis Cisneros, Gérardo A Scalmani, Giovanni Frisch, Michael Lipparini, Filippo Mennucci, Benedetta Piquemal, Jean-Philip Publication details: Chemical science Aug 2019 In: Chemical science vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	15.	Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations. [electronic resource] by Aviat, Félix Levitt, Antoine Stamm, Benjamin Maday, Yvon Ren, Pengyu Ponder, Jay W Lagardère, Louis Piquemal, Jean-Philip Producer: 20170823 In: Journal of chemical theory and computation vol. 13 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	16.	Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald. [electronic resource] by Lagardère, Louis Lipparini, Filippo Polack, Étienne Stamm, Benjamin Cancès, Éric Schnieders, Michael Ren, Pengyu Maday, Yvon Piquemal, Jean-Philip Producer: 20160616 In: Journal of chemical theory and computation vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	17.	Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald. [electronic resource] by Lagardère, Louis Lipparini, Filippo Polack, Étienne Stamm, Benjamin Cancès, Éric Schnieders, Michael Ren, Pengyu Maday, Yvon Piquemal, Jean-Philip Publication details: Journal of chemical theory and computation Feb 2014 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	18.	Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. [electronic resource] by Lipparini, Filippo Scalmani, Giovanni Lagardère, Louis Stamm, Benjamin Cancès, Eric Maday, Yvon Piquemal, Jean-Philip Frisch, Michael J Mennucci, Benedetta Producer: 20150604 In: The Journal of chemical physics vol. 141 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	19.	Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. [electronic resource] by Lipparini, Filippo Lagardère, Louis Scalmani, Giovanni Stamm, Benjamin Cancès, Eric Maday, Yvon Piquemal, Jean-Philip Frisch, Michael J Mennucci, Benedetta Producer: 20150819 In: The journal of physical chemistry letters vol. 5 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	20.	Polarizable molecular dynamics in a polarizable continuum solvent. [electronic resource] by Lipparini, Filippo Lagardère, Louis Raynaud, Christophe Stamm, Benjamin Cancès, Eric Mennucci, Benedetta Schnieders, Michael Ren, Pengyu Maday, Yvon Piquemal, Jean-Philip Producer: 20160614 In: Journal of chemical theory and computation vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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Your search returned 25 results.