Journal of Chemical Theory and Computation

1-58 of 58
 
Check/Uncheck all
  • 2025 | Journal Article
    ​ ​Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation​
    Kohnke, B.; Briand, E.; Kutzner, C. & Grubmüller, H.​ (2025) 
    Journal of Chemical Theory and Computation, 21(4) pp. 1787​-1804​.​ DOI: https://doi.org/10.1021/acs.jctc.4c01319 
    ​Details  DOI 
  • 2025 | Journal Article
    ​ ​Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications​
    Briand, E.; Kohnke, B.; Kutzner, C. & Grubmüller, H.​ (2025) 
    Journal of Chemical Theory and Computation, 21(4) pp. 1762​-1786​.​ DOI: https://doi.org/10.1021/acs.jctc.4c01318 
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Guidelines for Free-Energy Calculations Involving Charge Changes​
    Petrov, D.; Perthold, J. W.; Oostenbrink, C.; de Groot, B. L. & Gapsys, V.​ (2024) 
    Journal of Chemical Theory and Computation, 20(2) pp. 914​-925​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00757 
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Local Electronic Correlation in Multicomponent Møller–Plesset Perturbation Theory​
    Hasecke, L. & Mata, R. A.​ (2024) 
    Journal of Chemical Theory and Computation, 20(22) pp. 9928​-9938​.​ DOI: https://doi.org/10.1021/acs.jctc.4c01059 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding​
    Ko, T. W.; Finkler, J. A.; Goedecker, S. & Behler, J.​ (2023) 
    Journal of Chemical Theory and Computation, 19(12) pp. 3567​-3579​.​ DOI: https://doi.org/10.1021/acs.jctc.2c01146 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Learning Conductance: Gaussian Process Regression for Molecular Electronics​
    Deffner, M.; Weise, M. P.; Zhang, H.; Mücke, M.; Proppe, J.; Franco, I. & Herrmann, C.​ (2023) 
    Journal of Chemical Theory and Computation, 19(3) pp. 992​-1002​.​ DOI: https://doi.org/10.1021/acs.jctc.2c00648 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field​
    Boothroyd, S.; Behara, P. K.; Madin, O. C.; Hahn, D. F.; Jang, H.; Gapsys, V. & Wagner, J. R. et al.​ (2023) 
    Journal of Chemical Theory and Computation, art. acs.jctc.3c00039​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00039 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Accurately Predicting Protein p K a Values Using Nonequilibrium Alchemy​
    Wilson, C. J.; Karttunen, M.; de Groot, B. L. & Gapsys, V.​ (2023) 
    Journal of Chemical Theory and Computation, art. acs.jctc.3c00721​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00721 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​CGCompiler: Automated Coarse-Grained Molecule Parametrization via Noise-Resistant Mixed-Variable Optimization​
    Stroh, K. S.; Souza, P. C. T.; Monticelli, L. & Risselada, H. J.​ (2023) 
    Journal of Chemical Theory and Computation, 19(22) pp. 8384​-8400​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00637 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Why Solvent Response Contributions to Solvation Free Energies Are Compatible with Ben-Naim’s Theorem​
    Heinz, L. P. & Grubmüller, H.​ (2023) 
    Journal of Chemical Theory and Computation, 19(22) pp. 8013​-8019​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00655 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles​
    Lam, C. K. & de Groot, B. L.​ (2023) 
    Journal of Chemical Theory and Computation, art. acs.jctc.3c00061​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00061 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Uncertainties in Markov State Models of Small Proteins​
    Kozlowski, N. & Grubmüller, H.​ (2023) 
    Journal of Chemical Theory and Computation, 19(16) pp. 5516​-5524​.​ DOI: https://doi.org/10.1021/acs.jctc.3c00372 
    ​Details  DOI 
  • 2023 | Journal Article | 
    ​ ​Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods​
    Hasecke, L. & Mata, R. A.​ (2023) 
    Journal of Chemical Theory and Computation, 19(22) pp. 8223​-8233​.​ DOI: https://doi.org/10.1021/acs.jctc.3c01055 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Efficient Quantification of Lipid Packing Defect Sensing by Amphipathic Peptides: Comparing Martini 2 and 3 with CHARMM36​
    van Hilten, N.; Stroh, K. S. & Risselada, H. J.​ (2022) 
    Journal of Chemical Theory and Computation, art. acs.jctc.2c00222​.​ DOI: https://doi.org/10.1021/acs.jctc.2c00222 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Chemical Space Exploration with Active Learning and Alchemical Free Energies​
    Khalak, Y.; Tresadern, G.; Hahn, D. F.; de Groot, B. L.   & Gapsys, V. ​ (2022) 
    Journal of Chemical Theory and Computation, art. acs.jctc.2c00752​.​ DOI: https://doi.org/10.1021/acs.jctc.2c00752 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper | 
    ​ ​Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics​
    Schultze, S. & Grubmüller, H. ​ (2021) 
    Journal of chemical theory and computation, 17(9) pp. 5766​-5776​.​ DOI: https://doi.org/10.1021/acs.jctc.1c00273 
    ​Details  DOI  PMID  PMC 
  • 2021 | Journal Article
    ​ ​Quantifying Membrane Curvature Sensing of Peripheral Proteins by Simulated Buckling and Umbrella Sampling​
    Stroh, K. S. & Risselada, H. J.​ (2021) 
    Journal of Chemical Theory and Computation, 17(8) pp. 5276​-5286​.​ DOI: https://doi.org/10.1021/acs.jctc.1c00021 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections​
    Buelens, F. P.; Leonov, H.; de Groot, B. L.   & Grubmüller, H. ​ (2021) 
    Journal of Chemical Theory and Computation, 17(3) pp. 1922​-1930​.​ DOI: https://doi.org/10.1021/acs.jctc.0c01205 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Per​
    Heinz, L. P. & Grubmüller, H. ​ (2021) 
    Journal of Chemical Theory and Computation, 17(4) pp. 2090​-2098​.​ DOI: https://doi.org/10.1021/acs.jctc.0c00961 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides​
    Dobrev, P.; Vemulapalli, S. P. B.; Nath, N. ; Griesinger, C.   & Grubmüller, H. ​ (2020) 
    Journal of Chemical Theory and Computation, 16(4) pp. 2561​-2569​.​ DOI: https://doi.org/10.1021/acs.jctc.9b01232 
    ​Details  DOI 
  • 2020 | Journal Article | Erratum
    ​ ​Correction to “Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides”​
    Dobrev, P.; Vemulapalli, S. P. B.; Nath, N. ; Griesinger, C. ; Groenhof, G.   & Grubmüller, H. ​ (2020) 
    Journal of Chemical Theory and Computation, 16(7) pp. 4753​-4753​.​ DOI: https://doi.org/10.1021/acs.jctc.0c00500 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Determining Free-Energy Differences Through Variationally Derived Intermediates​
    Reinhardt, M. & Grubmüller, H. ​ (2020) 
    Journal of Chemical Theory and Computation, 16(6) pp. 3504​-3512​.​ DOI: https://doi.org/10.1021/acs.jctc.0c00106 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy​
    Kohnke, B.; Kutzner, C. & Grubmüller, H. ​ (2020) 
    Journal of Chemical Theory and Computation, 16(11) pp. 6938​-6949​.​ DOI: https://doi.org/10.1021/acs.jctc.0c00744 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials​
    Singraber, A.; Behler, J.   & Dellago, C.​ (2019) 
    Journal of Chemical Theory and Computation, 15(3) pp. 1827​-1840​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00770 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5​
    Eckhoff, M. & Behler, J. ​ (2019) 
    Journal of Chemical Theory and Computation, 15(6) pp. 3793​-3809​.​ DOI: https://doi.org/10.1021/acs.jctc.8b01288 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Parallel Multistream Training of High-Dimensional Neural Network Potentials​
    Singraber, A.; Morawietz, T.; Behler, J.   & Dellago, C.​ (2019) 
    Journal of Chemical Theory and Computation, 15(5) pp. 3075​-3092​.​ DOI: https://doi.org/10.1021/acs.jctc.8b01092 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations​
    Chen, P.-c.; Shevchuk, R.; Strnad, F. M.; Lorenz, C.; Karge, L.; Gilles, R. & Stadler, A. M. et al.​ (2019) 
    Journal of Chemical Theory and Computation, 15(8) pp. 4687​-4698​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00292 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy​
    Hermann, M. R. & Hub, J. S. ​ (2019) 
    Journal of Chemical Theory and Computation, 15(9) pp. 5103​-5115​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00338 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground​
    Schran, C.; Behler, J.   & Marx, D.​ (2019) 
    Journal of Chemical Theory and Computation, 16(1) pp. 88​-99​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00805 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​SESCA: Predicting Circular Dichroism Spectra from Protein Molecular Structures​
    Nagy, G.; Igaev, M.; Jones, N. C.; Hoffmann, S. V. & Grubmüller, H. ​ (2019) 
    Journal of Chemical Theory and Computation, 15(9) pp. 5087​-5102​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00203 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Computing Spatially Resolved Rotational Hydration Entropies from Atomistic Simulations​
    Heinz, L. P. & Grubmüller, H. ​ (2019) 
    Journal of Chemical Theory and Computation, 16(1) pp. 108​-118​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00926 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes​
    Feldt, M.; Phung, Q. M.; Pierloot, K.; Mata, R. A.   & Harvey, J. N.​ (2019) 
    Journal of Chemical Theory and Computation, 15(2) pp. 922​-937​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00963 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges​
    Bojarowski, S. A.; Kumar, P.; Wandtke, C. M.; Dittrich, B.   & Dominiak, P. M.​ (2018) 
    Journal of Chemical Theory and Computation, 14(12) pp. 6336​-6345​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00781 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations​
    Bastys, T.; Gapsys, V. ; Doncheva, N. T.; Kaiser, R.; de Groot, B. L.   & Kalinina, O. V.​ (2018) 
    Journal of Chemical Theory and Computation, 14(7) pp. 3397​-3408​.​ DOI: https://doi.org/10.1021/acs.jctc.7b01109 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Faster Simulations with a 5 fs Time Step for Lipids in the CHARMM Force Field​
    Olesen, K.; Awasthi, N.; Bruhn, D. S.; Pezeshkian, W. & Khandelia, H.​ (2018) 
    Journal of Chemical Theory and Computation, 14(6) pp. 3342​-3350​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00267 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation Ensembles​
    Lutz, H.; Jaeger, V.; Weidner, T. & de Groot, B. L. ​ (2018) 
    Journal of Chemical Theory and Computation, 15(1) pp. 698​-707​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00840 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems​
    Feldt, M. & Mata, R. A. ​ (2018) 
    Journal of Chemical Theory and Computation, 14(10) pp. 5192​-5202​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00727 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article
    ​ ​Alchemical Free Energy Calculations for Nucleotide Mutations in Protein–DNA Complexes​
    Gapsys, V.   & de Groot, B. L. ​ (2017) 
    Journal of Chemical Theory and Computation, 13(12) pp. 6275​-6289​.​ DOI: https://doi.org/10.1021/acs.jctc.7b00849 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes​
    Hub, J. S. & Awasthi, N.​ (2017) 
    Journal of Chemical Theory and Computation, 13(5) pp. 2352​-2366​.​ DOI: https://doi.org/10.1021/acs.jctc.7b00106 
    ​Details  DOI  PMID  PMC  WoS 
  • 2017 | Journal Article
    ​ ​Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pK(a) Calculations​
    Dobrev, P.; Donnini, S.; Groenhof, G.   & Grubmüller, H. ​ (2017) 
    Journal of chemical theory and computation, 13(1) pp. 147​-160​.​ DOI: https://doi.org/10.1021/acs.jctc.6b00807 
    ​Details  DOI  PMID  PMC 
  • 2016 | Journal Article
    ​ ​Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer​
    Donnini, S.; Ullmann, R. T.; Groenhof, G.   & Grubmüller, H. ​ (2016) 
    Journal of Chemical Theory and Computation, 12(3) pp. 1040​-1051​.​ DOI: https://doi.org/10.1021/acs.jctc.5b01160 
    ​Details  DOI  PMID  PMC 
  • 2016 | Journal Article
    ​ ​Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability​
    Dieterich, J. M. & Hartke, B.​ (2016) 
    Journal of Chemical Theory and Computation, 12(10) pp. 5226​-5233​.​ DOI: https://doi.org/10.1021/acs.jctc.6b00716 
    ​Details  DOI  PMID  PMC  WoS 
  • 2016 | Journal Article
    ​ ​Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects​
    Awasthi, N. & Hub, J. S.​ (2016) 
    Journal of Chemical Theory and Computation, 12(7) pp. 3261​-3269​.​ DOI: https://doi.org/10.1021/acs.jctc.6b00369 
    ​Details  DOI  PMID  PMC  WoS 
  • 2015 | Journal Article | Research Paper
    ​ ​Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment​
    Rauscher, S.; Gapsys, V. ; Gajda, M. J.; Zweckstetter, M. ; Groot, B. L. de   & Grubmüller, H. ​ (2015) 
    Journal of Chemical Theory and Computation, 11(11) pp. 5513​-5524​.​ DOI: https://doi.org/10.1021/acs.jctc.5b00736 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​AMBER-DYES: Characterization of Charge Fluctuations and Force Field Parameterization of Fluorescent Dyes for Molecular Dynamics Simulations​
    Graen, T.; Hoefling, M. & Grubmüller, H. ​ (2014) 
    Journal of Chemical Theory and Computation, 10(12) pp. 5505​-5512​.​ DOI: https://doi.org/10.1021/ct500869p 
    ​Details  DOI 
  • 2014 | Journal Article | Research Paper
    ​ ​Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge​
    Hub, J. S. ; Groot, B. L. de ; Grubmüller, H.   & Groenhof, G. ​ (2014) 
    Journal of Chemical Theory and Computation, 10(1) pp. 381​-390​.​ DOI: https://doi.org/10.1021/ct400626b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites​
    Andrejic, M. & Mata, R. A.​ (2014) 
    Journal of Chemical Theory and Computation, 10(12) pp. 5397​-5404​.​ DOI: https://doi.org/10.1021/ct5008313 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article | Erratum
    ​ ​Correction to Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics​
    Donnini, S.; Tegeler, F. ; Groenhof, G.   & Grubmüller, H. ​ (2013) 
    Journal of Chemical Theory and Computation, 9(7) pp. 3261​-3261​.​ DOI: https://doi.org/10.1021/ct400439g 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Estimation of Interaction Potentials through the Configurational Temperature Formalism​
    Mechelke, M. & Habeck, M. ​ (2013) 
    Journal of Chemical Theory and Computation, 9(12) pp. 5685​-5692​.​ DOI: https://doi.org/10.1021/ct400580p 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article
    ​ ​Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction​
    Li, J.-L.; Mata, R. A.   & Ryde, U.​ (2013) 
    Journal of Chemical Theory and Computation, 9(3) pp. 1799​-1807​.​ DOI: https://doi.org/10.1021/ct301094r 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations​
    Gapsys, V. ; Seeliger, D. & de Groot, B. L. ​ (2012) 
    Journal of Chemical Theory and Computation, 8(7) pp. 2373​-2382​.​ DOI: https://doi.org/10.1021/ct300220p 
    ​Details  DOI 
  • 2012 | Journal Article
    ​ ​Application of local second-order Møller-plesset perturbation theory to the study of structures in solution​
    Dieterich, J. M.; Oliveira, J. C. A. & Mata, R. A. ​ (2012) 
    Journal of Chemical Theory and Computation, 8(9) pp. 3053​-3060​.​ DOI: https://doi.org/10.1021/ct300009n 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics​
    Donnini, S.; Tegeler, F. ; Groenhof, G.   & Grubmüller, H. ​ (2011) 
    Journal of Chemical Theory and Computation, 7(6) pp. 1962​-1978​.​ DOI: https://doi.org/10.1021/ct200061r 
    ​Details  DOI  PMID  PMC 
  • 2011 | Journal Article
    ​ ​Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS​
    Kutzner, C.; Czub, J. & Grubmüller, H. ​ (2011) 
    Journal of Chemical Theory and Computation, 7(5) pp. 1381​-1393​.​ DOI: https://doi.org/10.1021/ct100666v 
    ​Details  DOI  PMID  PMC 
  • 2010 | Journal Article
    ​ ​g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates​
    Hub, J. S. ; de Groot, B. L.   & van der Spoel, D.​ (2010) 
    Journal of Chemical Theory and Computation, 6(12) pp. 3713​-3720​.​ DOI: https://doi.org/10.1021/ct100494z 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​A simple one-body approach to the calculation of the first electronic absorption band of water​
    Mata, R. A. ; Stoll, H. & Cabral, B. J. C.​ (2009) 
    Journal of Chemical Theory and Computation, 5(7) pp. 1829​-1837​.​ DOI: https://doi.org/10.1021/ct9001653 
    ​Details  DOI 
  • 2008 | Journal Article | Research Paper
    ​ ​United-Atom Discrete Molecular Dynamics of Proteins Using Physics-Based Potentials​
    Emperador, A.; Meyer, T.   & Orozco, M.​ (2008) 
    Journal of Chemical Theory and Computation, 4(12) pp. 2001​-2010​.​ DOI: https://doi.org/10.1021/ct8003832 
    ​Details  DOI  PMID  PMC 
  • 2006 | Journal Article
    ​ ​How well can coarse-grained models of real polymers describe their structure? The case of polybutadiene​
    Yelash, L.; Mueller, M.; Paul, W. & Binder, K.​ (2006) 
    Journal of Chemical Theory and Computation, 2(3) pp. 588​-597​.​ DOI: https://doi.org/10.1021/ct0502099 
    ​Details  DOI  PMID  PMC  WoS 

Type

Subtype

Date issued

Publication Affiliation

Fulltext

Options

Citation Style

GRO View APA Chicago MLA Vancouver

Sort

Issue Date
ASC DESC
Title
ASC DESC

Embed

JavaScript
Link

Export

Activate Export Mode
Deactivate Export Mode

Select some or all items (max. 800 for CSV/Excel) from the publications list, then choose an export format below.