Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures von Tiwari, A., Honingh, C., Ensing, B.

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Advances in enhanced sampling along adaptive paths of collective variables von Pérez de Alba Ortíz, A., Tiwari, A., Puthenkalathil, R. C., Ensing, B.

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Mechanisms behind the enhancement of thermal properties of graphene nanofluids von Rodríguez-Laguna, M. R, Castro-Alvarez, A, Sledzinska, M, Maire, J, Costanzo, F, Ensing, B, Pruneda, M, Ordejón, P, Sotomayor Torres, C. M, Gómez-Romero, P, Chávez-Ángel, E

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Local orientational order in liquids revealed by resonant vibrational energy transfer von Panman, M R, Shaw, D J, Ensing, B, Woutersen, S

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Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-:  A Qualitative Rule To Predict Success... von Gritsenko, O. V, Ensing, B, Schipper, P. R. T, Baerends, E. J

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Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions von Ensing, Bernd, De Vivo, Marco, Liu, Zhiwei, Moore, Preston, Klein, Michael L

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A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions von Ensing, Bernd, Laio, Alessandro, Parrinello, Michele, Klein, Michael L.

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Fenton-like Chemistry in Water:  Oxidation Catalysis by Fe(III) and H2O2 von Ensing, Bernd, Buda, Francesco, Baerends, Evert Jan

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Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution von Ensing, Bernd, Baerends, Evert Jan

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Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution:  A Combined DFT and Car−Parrinello Molecular Dynamics Study von Ensing, Bernd, Buda, Francesco, Gribnau, Michiel C. M, Baerends, Evert Jan

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Lipid Bilayer Perturbations around a Transmembrane Nanotube: A Coarse Grain Molecular Dynamics Study von Nielsen, Steve O., Ensing, Bernd, Ortiz, Vanessa, Moore, Preston B., Klein, Michael L.

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DFT Study of the Active Intermediate in the Fenton Reaction von Buda, Francesco, Ensing, Bernd, Gribnau, Michiel C. M., Baerends, Evert Jan

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A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion von Ensing, Bernd, Laio, Alessandro, Gervasio, Francesco L, Parrinello, Michele, Klein, Michael L

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Promoting transparency and reproducibility in enhanced molecular simulations von Bonomi, M, Bussi, G, Camilloni, C, Tribello, GA, Banas, P, Barducci, A, Bernetti, M, Bolhuis, PG, Bottaro, S, Branduardi, D, Capelli, R, Carloni, P, Ceriotti, M, Cesari, A, Chen, H, Chen, W, Colizzi, F, De, S, De La Pierre, M, Donadio, D, Drobot, V, Ensing, B, Ferguson, AL, Filizola, M, Fraser, JS, Fu, H, Gasparotto, P, Gervasio, FL, Giberti, F, Gil-Ley, A, Giorgino, T, Heller, GT, Hocky, GM, Iannuzzi, M, Invernizzi, M, Jelfs, KE, Jussupow, A, Kirilin, E, Laio, A, Limongelli, V, Lindorff-Larsen, K, Lohr, T, Marinelli, F, Martin-Samos, L, Masetti, M, Meyer, R, Michaelides, A, Molteni, C, Morishita, T, Nava, M, Paissoni, C, Papaleo, E, Parrinello, M, Pfaendtner, J, Piaggi, P, Piccini, G, Pietropaolo, A, Pietrucci, F, Pipolo, S, Provasi, D, Quigley, D, Raiteri, P, Raniolo, S, Rydzewski, J, Salvalaglio, M, Sosso, GC, Spiwok, V, Sponer, J, Swenson, DWH, Tiwary, P, Valsson, O, Vendruscolo, M, Voth, GA, White, A

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O 2 Evolution in the Fenton Reaction von Buda, Francesco, Ensing, Bernd, Gribnau, Michiel C. M., Baerends, Evert Jan

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A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution von Ensing, Bernd, Buda, Francesco, Blöchl, Peter E., Baerends, Evert Jan

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Computational Study of Phosphatase Activity in Soluble Epoxide Hydrolase:  High Efficiency through a Water Bridge Mediated Proton Shuttle von De Vivo, Marco, Ensing, Bernd, Klein, Michael L

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Structure and Dynamics of Model Pore Insertion into a Membrane von Lopez, Carlos F., Nielsen, Steve O., Ensing, Bernd, Moore, Preston B., Klein, Michael L.

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Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction von Ensing, Bernd, Buda, Francesco, Blöchl, Peter, Baerends, Evert J.

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Strong Reduction of the Chain Rigidity of Hyaluronan by Selective Binding of Ca2+ Ions von Giubertoni, G, Pérez de Alba Ortíz, A, Bano, F, Zhang, X, Linhardt, RJ, Green, DE, DeAngelis, PL, Koenderink, GH, Richter, RP, Ensing, B, Bakker, HJ

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