Mini-grand canonical ensemble: Chemical potential in the solvation shell (English)
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In:
The journal of chemical physics
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147
, 16
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2017
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ISSN:
- Article (Journal) / Print
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Title:Mini-grand canonical ensemble: Chemical potential in the solvation shell
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Contributors:
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Published in:The journal of chemical physics ; 147, 16
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2017
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 147, Issue 16
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Preface: Special Topic: From Quantum Mechanics to Force FieldsPiquemal, Jean-Philip / Jordan, Kenneth D. et al. | 2017
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Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectraBuchholz, Max / Grossmann, Frank / Ceotto, Michele et al. | 2017
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Electronic structure of BN-aromatics: Choice of reliable computational toolsMazière, Audrey / Chrostowska, Anna / Darrigan, Clovis / Dargelos, Alain / Graciaa, Alain / Chermette, Henry et al. | 2017
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Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics studyKayal, Abhijit / Chandra, Amalendu et al. | 2017
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Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster dataStoneburner, Samuel J. / Shen, Jun / Ajala, Adeayo O. / Piecuch, Piotr / Truhlar, Donald G. / Gagliardi, Laura et al. | 2017
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Electric field controlled transport of water in graphene nano-channelsCelebi, Alper Tunga / Barisik, Murat / Beskok, Ali et al. | 2017
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From dimers to the solid-state: Distributed intermolecular force-fields for pyridineAina, Alexander A. / Misquitta, Alston J. / Price, Sarah L. et al. | 2017
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Elastic electron scattering from nitrobenzeneMaioli, Leticia S. / Bettega, Márcio H. F. et al. | 2017
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Excited states using semistochastic heat-bath configuration interactionHolmes, Adam A. / Umrigar, C. J. / Sharma, Sandeep et al. | 2017
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Geometry-dependent atomic multipole models for the water moleculeLoboda, O. / Millot, C. et al. | 2017
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The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactionsBurns, Lori A. / Faver, John C. / Zheng, Zheng / Marshall, Michael S. / Smith, Daniel G. A. / Vanommeslaeghe, Kenno / MacKerell, Alexander D. / Merz, Kenneth M. / Sherrill, C. David et al. | 2017
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Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force fieldJing, Zhifeng / Qi, Rui / Liu, Chengwen / Ren, Pengyu et al. | 2017
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Stability and carrier mobility of organic-inorganic hybrid perovskite CH3NH3PbI3 in two-dimensional limitHuang, Kui / Lai, Kang / Yan, Chang-Lin / Zhang, Wei-Bing et al. | 2017
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Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopyvon Cosel, Jan / Cerezo, Javier / Kern-Michler, Daniela / Neumann, Carsten / van Wilderen, Luuk J. G. W. / Bredenbeck, Jens / Santoro, Fabrizio / Burghardt, Irene et al. | 2017
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Off-resonance NOVELJain, Sheetal K. / Mathies, Guinevere / Griffin, Robert G. et al. | 2017
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Mapping the Drude polarizable force field onto a multipole and induced dipole modelHuang, Jing / Simmonett, Andrew C. / Pickard, Frank C. / MacKerell, Alexander D. / Brooks, Bernard R. et al. | 2017
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The study of an extended hierarchy equation of motion in the spin-boson model: The cutoff function of the sub-Ohmic spectral densityDuan, Chenru / Wang, Qianlong / Tang, Zhoufei / Wu, Jianlan et al. | 2017
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Structural study of Na2O–B2O3–SiO2 glasses from molecular simulations using a polarizable force fieldPacaud, Fabien / Delaye, Jean-Marc / Charpentier, Thibault / Cormier, Laurent / Salanne, Mathieu et al. | 2017
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Implementation of analytical gradients and of a mixed real and momentum space DVR method for excess electron systems described by a self-consistent polarization modelChoi, Tae Hoon / Vazhappilly, Tijo / Jordan, Kenneth D. et al. | 2017
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Quasi-chemical theory of F−(aq): The “no split occupancies rule” revisitedChaudhari, Mangesh I. / Rempe, Susan B. / Pratt, Lawrence R. et al. | 2017
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Damping of vibrational excitations in glasses at terahertz frequency: The case of 3-methylpentaneBaldi, Giacomo / Benassi, Paola / Fontana, Aldo / Giugni, Andrea / Monaco, Giulio / Nardone, Michele / Rossi, Flavio et al. | 2017
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Note: Rigorous results for the partition function of a square-well chain in hard-sphere solventTaylor, Mark P. et al. | 2017
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Intensity anomalies in the rotational and ro-vibrational spectra of diatomic moleculesMedvedev, Emile S. / Ushakov, Vladimir G. / Stolyarov, Andrey V. / Gordon, Iouli E. et al. | 2017
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Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conductionFowler, Patrick W. / Sciriha, Irene / Borg, Martha / Seville, Victoria E. / Pickup, Barry T. et al. | 2017
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Hyperfine interaction constants of 14NO2 in 14 500–16 800 cm−1 energy regionTada, Kohei / Hirata, Michihiro / Kasahara, Shunji et al. | 2017
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Two-component, ab initio potential energy surface for CO2—H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of bothWang, Qingfeng (Kee) / Bowman, Joel M. et al. | 2017
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Predictions of homogeneous nucleation rates for n-alkanes accounting for the diffuse phase interface and capillary wavesPlanková, Barbora / Vinš, Václav / Hrubý, Jan et al. | 2017
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How does methylation suppress the electron-induced decomposition of 1-methyl-nitroimidazoles?Kossoski, F. / Varella, M. T. do N. et al. | 2017
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Interpolation of intermolecular potentials using Gaussian processesUteva, Elena / Graham, Richard S. / Wilkinson, Richard D. / Wheatley, Richard J. et al. | 2017
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Li+ solvation and kinetics of Li+–BF4−/PF6− ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theoriesChang, Tsun-Mei / Dang, Liem X. et al. | 2017
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Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexesHallmen, P. P. / Köppl, C. / Rauhut, G. / Stoll, H. / van Slageren, J. et al. | 2017
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Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipolesBoateng, H. A. et al. | 2017
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Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivativesAl-Hamdani, Yasmine S. / Michaelides, Angelos / von Lilienfeld, O. Anatole et al. | 2017
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Improving the accuracy of Møller-Plesset perturbation theory with neural networksMcGibbon, Robert T. / Taube, Andrew G. / Donchev, Alexander G. / Siva, Karthik / Hernández, Felipe / Hargus, Cory / Law, Ka-Hei / Klepeis, John L. / Shaw, David E. et al. | 2017
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Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forcesRogers, T. Ryan / Wang, Feng et al. | 2017
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Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–KrKao, Der-you / Withanage, Kushantha / Hahn, Torsten / Batool, Javaria / Kortus, Jens / Jackson, Koblar et al. | 2017
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Addition and removal energies of circular quantum dotsYuan, Fei / Novario, Samuel J. / Parzuchowski, Nathan M. / Reimann, Sarah / Bogner, S. K. / Hjorth-Jensen, Morten et al. | 2017
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Virial coefficients, equation of state, and demixing of binary asymmetric nonadditive hard-disk mixturesFiumara, Giacomo / Saija, Franz / Pellicane, Giuseppe / López de Haro, Mariano / Santos, Andrés / Yuste, Santos B. et al. | 2017
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A comparison of sodium and hydrogen halides at the air-water interfaceWick, Collin D. et al. | 2017
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Structure and polarization near the Li+ ion in ethylene and propylene carbonatesPollard, Travis P. / Beck, Thomas L. et al. | 2017
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Combining configurational energies and forces for molecular force field optimizationVlcek, Lukas / Sun, Weiwei / Kent, Paul R. C. et al. | 2017
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Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculationsDemerdash, Omar / Mao, Yuezhi / Liu, Tianyi / Head-Gordon, Martin / Head-Gordon, Teresa et al. | 2017
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Gaussian and plane-wave mixed density fitting for periodic systemsSun, Qiming / Berkelbach, Timothy C. / McClain, James D. / Chan, Garnet Kin-Lic et al. | 2017
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Negative effect of nanoconfinement on water transport across nanotube membranesZhao, Kuiwen / Wu, Huiying / Han, Baosan et al. | 2017
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Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing unitsSong, Chenchen / Martínez, Todd J. et al. | 2017
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A general intermolecular force field based on tight-binding quantum chemical calculationsGrimme, Stefan / Bannwarth, Christoph / Caldeweyher, Eike / Pisarek, Jana / Hansen, Andreas et al. | 2017
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Crossing conditions in coupled cluster theoryKjønstad, Eirik F. / Myhre, Rolf H. / Martínez, Todd J. / Koch, Henrik et al. | 2017
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Excitation energies with spin-orbit couplings using equation-of-motion coupled-cluster singles and doubles eigenvectorsBokhan, Denis / Perera, Ajith / Trubnikov, Dmitrii N. / Bartlett, Rodney J. et al. | 2017
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Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium saltsHouriez, Céline / Vallet, Valérie / Réal, Florent / Meot-Ner (Mautner), Michael / Masella, Michel et al. | 2017
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Exact molecular direct, cavity, and bridge functions in water systemBelloni, Luc et al. | 2017
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Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fieldsSteffen, Julien / Hartke, Bernd et al. | 2017
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Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffsLiu, Kuan-Yu / Herbert, John M. et al. | 2017
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The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forcesAviat, Félix / Lagardère, Louis / Piquemal, Jean-Philip et al. | 2017
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Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfacesRiera, Marc / Mardirossian, Narbe / Bajaj, Pushp / Götz, Andreas W. / Paesani, Francesco et al. | 2017
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Watching proton transfer in real time: Ultrafast photoionization-induced proton transfer in phenol-ammonia complex cationShen, Ching-Chi / Tsai, Tsung-Ting / Wu, Jun-Yi / Ho, Jr-Wei / Chen, Yi-Wei / Cheng, Po-Yuan et al. | 2017
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Erratum: “On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation” [J. Chem. Phys. 145, 244701 (2016)]Novko, Dino / Tremblay, Jean Christophe / Blanco-Rey, María et al. | 2017
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Electronic structure and stability of the SiO2+ dications produced in tomographic atom probe experimentsZanuttini, D. / Blum, I. / Rigutti, L. / Vurpillot, F. / Douady, J. / Jacquet, E. / Anglade, P.-M. / Gervais, B. et al. | 2017
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Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFTSelli, Daniele / Fazio, Gianluca / Di Valentin, Cristiana et al. | 2017
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Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methodsChristensen, Anders S. / Kromann, Jimmy C. / Jensen, Jan H. / Cui, Qiang et al. | 2017
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Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulationsWu, Jingheng / Shen, Lin / Yang, Weitao et al. | 2017
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Configuration path integral Monte Carlo approach to the static density response of the warm dense electron gasGroth, Simon / Dornheim, Tobias / Bonitz, Michael et al. | 2017
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On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radiiSpezia, Riccardo / Migliorati, Valentina / D’Angelo, Paola et al. | 2017
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Substituent effects on the spectroscopic properties of Criegee intermediatesTrabelsi, Tarek / Kumar, Manoj / Francisco, Joseph S. et al. | 2017
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Exact exchange-correlation potentials of singlet two-electron systemsRyabinkin, Ilya G. / Ospadov, Egor / Staroverov, Viktor N. et al. | 2017
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Mini-grand canonical ensemble: Chemical potential in the solvation shellDixit, Purushottam D. / Bansal, Artee / Chapman, Walter G. / Asthagiri, Dilip et al. | 2017
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Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applicationsTorabifard, Hedieh / Reed, Luke / Berry, Matthew T. / Hein, Jason E. / Menke, Erik / Cisneros, G. Andrés et al. | 2017
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Minimal distributed charges: Multipolar quality at the cost of point charge electrostaticsUnke, Oliver T. / Devereux, Mike / Meuwly, Markus et al. | 2017
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Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensionsLorenzi, Juan M. / Stecher, Thomas / Reuter, Karsten / Matera, Sebastian et al. | 2017
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Fokker-Planck equation for the non-Markovian Brownian motion in the presence of a magnetic fieldDas, Joydip / Mondal, Shrabani / Bag, Bidhan Chandra et al. | 2017
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Excitation variance matching with limited configuration interaction expansions in variational Monte CarloRobinson, Paul J. / Pineda Flores, Sergio D. / Neuscamman, Eric et al. | 2017
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Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescalingNúñez, M. / Robie, T. / Vlachos, D. G. et al. | 2017
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An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridineHolland, D. M. P. / Powis, I. / Trofimov, A. B. / Menzies, R. C. / Potts, A. W. / Karlsson, L. / Badsyuk, I. L. / Moskovskaya, T. E. / Gromov, E. V. / Schirmer, J. et al. | 2017
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Links between the charge model and bonded parameter force constants in biomolecular force fieldsCerutti, David S. / Debiec, Karl T. / Case, David A. / Chong, Lillian T. et al. | 2017
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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactionsDuignan, Timothy T. / Baer, Marcel D. / Schenter, Gregory K. / Mundy, Chistopher J. et al. | 2017
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Erratum: “Ion distribution and selectivity of ionic liquids in microporous electrodes” [J. Chem. Phys. 146, 174701 (2017)]Neal, Justin N. / Wesolowski, David J. / Henderson, Douglas / Wu, Jianzhong et al. | 2017
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Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental dataChen, Chen / Arntsen, Christopher / Voth, Gregory A. et al. | 2017
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Threshold collision-induced dissociation and theoretical study of protonated azobenzeneRezaee, Mohammadreza / McNary, Christopher P. / Armentrout, P. B. et al. | 2017
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Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexesCoupry, Damien E. / Addicoat, Matthew A. / Heine, Thomas et al. | 2017