Publications by authors named "Miquel Garcia-Rates"

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Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii.
Lukas Wittmann, Miquel Garcia-Ratés, Christoph Riplinger

J Comput Chem· April 2025

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Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches.
Sinjini Bhattacharjee, Miho Isegawa, Miquel Garcia-Ratés, Frank Neese, Dimitrios A Pantazis

J Chem Theory Comput· March 2022

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Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
Miquel Garcia-Ratés, Ute Becker, Frank Neese

J Comput Chem· October 2021

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Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex.
Ahmet Altun, Miquel Garcia-Ratés, Frank Neese, Giovanni Bistoni

Chem Sci· October 2021

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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
Miquel Garcia-Ratés, Frank Neese

J Comput Chem· April 2020

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Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model.
Miquel Garcia-Ratés, Frank Neese

J Comput Chem· July 2019

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Shape control in concave metal nanoparticles by etching.
Qiang Li, Marcos Rellán-Piñeiro, Neyvis Almora-Barrios, Miquel Garcia-Ratés, Ioannis N Remediakis

Nanoscale· September 2017

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Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT.
Miquel Garcia-Ratés, Núria López

J Chem Theory Comput· March 2016

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Catalysis in a porous molecular capsule: activation by regulated access to sixty metal centers spanning a truncated icosahedron.
Sivil Kopilevich, Adrià Gil, Miquel Garcia-Ratés, Josep Bonet-Ávalos, Carles Bo

J Am Chem Soc· August 2012

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Molecular modeling of diffusion coefficient and ionic conductivity of CO2 in aqueous ionic solutions.
Miquel Garcia-Ratés, Jean-Charles de Hemptinne, Josep Bonet Avalos, Carlos Nieto-Draghi

J Phys Chem B· March 2012

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Dynamics of encapsulated water inside Mo132 cavities.
Miquel Garcia-Ratés, Pere Miró, Josep Maria Poblet, Carles Bo, Josep Bonet Avalos

J Phys Chem B· May 2011

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