RELATED PUBLICATIONS

ddCOSMO: 

 

[1] E. Cancès, Y. Maday, B. Stamm, Domain decomposition for implicit solvation models, Journal of Chemical Physics, Vol. 139, No. 5, pp. 054111 (2013)

 

[2] F. Lipparini, B. Stamm, E. Cancès, Y. Maday, B. Mennucci, A Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives, J. Chem. Theory Comput., Vol. 9, No. 8, pp. 3637–3648 (2013)

 

[3] F. Lipparini, L. Lagardère, G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch, B. Mennucci, Quantum calculations in solution for large to very large molecules: a new linear scaling QM/continuum approach, J. Phys. Chem. Lett., Vol. 5, No. 4, pp. 953-958 (2014)

 

[4] F. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. Frisch and B. Mennucci, Quantum, Classical and Hybrid QM/MM Calculations in Solution: General Implementation of the ddCOSMO Linear Scaling Strategy, Journal of Chemical Physics., Vol. 141, pp. 184108 (2014)

 

[5] S. Caprasecca, S. Jurinovich, L. Lagardère, B. Stamm, F. Lipparini, Achieving linear scaling in computational cost for a fully polarizable MM/Continuum embedding, J. Chem. Theory Comput., Vol. 11, No. 2, pp. 694-704 (2015) 

 

[6] F. Lipparini, L. Lagardère, Ch. Raynaud, B. Stamm, E. Cancès, B. Mennucci, M. Schnieders, P. Ren,Y. Maday, J.-P. Piquemal, Polarizable Molecular Dynamics in a Polarizable Continuum Solvent, J. Chem. Theory Comput., Vol. 11, No. 2, pp. 623-634 (2015) 

 

[7] B. Stamm, L. Lagardère, G. Scalmani, P. Gatto, E. Cances, J. Piquemal, Y. Maday, B. Mennucci, F. Lipparini, 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, IJQC, 2018

ddPCM: 

[8] B. Stamm, E. Cancès, F. Lipparini,Y. Maday, A new discretization for the Polarizable Continuum Model within the domain decomposition paradigm, J. Chem. Physics, Vol. 144, 054101 (2016)

[9] P. Gatto, F. Lipparini, and B. Stamm, Computation of Forces arising from the Polarizable Continuum Model within the Domain-Decomposition Paradigm,  J. Chem. Physics, Vol. 147, 224108 (2017) 

ddPCM4SES: 

[10] Ch. Quan, B. Stamm, Mathematical Analysis and Calculation of Molecular Surfaces, J. Comput. Phys., Vol. 322, pp. 760–782 (2016)

[11] Ch. Quan, B. Stamm, Meshing Molecular Surfaces Based on Analytical Implicit Representation, J. Mol. Graph. Model., Vol. 71, pp. 200–210 (2017)

[12] Ch. Quan, B. Stamm, Y. Maday, Polarizable Continuum Model based on the Solvent Excluded Surface, Math. Models Methods Appl. Sci., Vol. 28, No. 07, (2018) 

ddLPB: 

[13] Ch. Quan, B. Stamm, Y. Maday, A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models, SIAM J. Sci. Comput., Vol. 41, No. 2, pp. B320-B350, (2019)

© the ddCOSMO wonderteam 2018

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