| Year |
Citation |
Score |
| 2023 |
Simkó I, Schran C, Brieuc F, Fábri C, Asvany O, Schlemmer S, Marx D, Császár AG. Quantum nuclear delocalization and its rovibrational fingerprints. Angewandte Chemie (International Ed. in English). e202306744. PMID 37561837 DOI: 10.1002/anie.202306744 |
0.751 |
|
| 2023 |
Davies JA, Schran C, Brieuc F, Marx D, Ellis AM. Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells. Physical Review Letters. 130: 083001. PMID 36898117 DOI: 10.1103/PhysRevLett.130.083001 |
0.724 |
|
| 2022 |
Daru J, Forbert H, Behler J, Marx D. Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark. Physical Review Letters. 129: 226001. PMID 36493459 DOI: 10.1103/PhysRevLett.129.226001 |
0.724 |
|
| 2022 |
Larsson HR, Schröder M, Beckmann R, Brieuc F, Schran C, Marx D, Vendrell O. State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak. Chemical Science. 13: 11119-11125. PMID 36320484 DOI: 10.1039/d2sc03189b |
0.766 |
|
| 2022 |
Beckmann R, Brieuc F, Schran C, Marx D. Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations. Journal of Chemical Theory and Computation. 18: 5492-5501. PMID 35998360 DOI: 10.1021/acs.jctc.2c00511 |
0.764 |
|
| 2022 |
DuránCaballero L, Schran C, Brieuc F, Marx D. Neural network interaction potentials for para-hydrogen with flexible molecules. The Journal of Chemical Physics. 157: 074302. PMID 35987576 DOI: 10.1063/5.0100953 |
0.764 |
|
| 2021 |
Schran C, Brieuc F, Marx D. Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer. The Journal of Chemical Physics. 154: 051101. PMID 33557570 DOI: 10.1063/5.0035438 |
0.755 |
|
| 2020 |
Kumar N, Marx D. On the Adaptability of the Chemical Reaction of Hairpin Ribozyme to High Pressures. The Journal of Physical Chemistry Letters. 9298-9303. PMID 33085887 DOI: 10.1021/acs.jpclett.0c02902 |
0.368 |
|
| 2020 |
Topolnicki R, Brieuc F, Schran C, Marx D. Deciphering High-order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy. Journal of Chemical Theory and Computation. PMID 32960590 DOI: 10.1021/acs.jctc.0c00642 |
0.745 |
|
| 2020 |
Imoto S, Marx D. How Can Protons Migrate in Extremely Compressed Liquid Water? Physical Review Letters. 125: 086001. PMID 32909792 DOI: 10.1103/Physrevlett.125.086001 |
0.361 |
|
| 2020 |
Patel D, Marx D, East A. Improving Yield and Rate of Acid-Catalyzed Deconstruction of Lignin by Mechanochemical Activation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32845560 DOI: 10.1002/Cphc.202000671 |
0.335 |
|
| 2020 |
Schienbein P, Marx D. Supercritical Water is not Hydrogen Bonded. Angewandte Chemie (International Ed. in English). PMID 32749016 DOI: 10.1002/Anie.202009640 |
0.384 |
|
| 2020 |
Brieuc F, Schran C, Uhl F, Forbert H, Marx D. Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective. The Journal of Chemical Physics. 152: 210901. PMID 32505160 DOI: 10.1063/5.0008309 |
0.779 |
|
| 2020 |
Kumar N, Marx D. Deciphering the Self-Cleavage Reaction Mechanism of Hairpin Ribozyme. The Journal of Physical Chemistry. B. 124: 4906-4918. PMID 32453954 DOI: 10.1021/Acs.Jpcb.0C03768 |
0.542 |
|
| 2020 |
Ruiz-Barragan S, Muñoz-Santiburcio D, Körning S, Marx D. Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores. Physical Chemistry Chemical Physics : Pccp. 22: 10833-10837. PMID 32393927 DOI: 10.1039/D0Cp00916D |
0.302 |
|
| 2020 |
Pérez de Tudela R, Marx D. Generating Excess Protons in Microsolvated Acid Clusters at Ambient Conditions: An Issue of Configurational Entropy versus Internal Energy. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32080914 DOI: 10.1002/Chem.202000864 |
0.406 |
|
| 2020 |
Auer AA, Tran VA, Sharma B, Stoychev GL, Marx D, Neese F. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics Molecular Physics. 118: e1797916. DOI: 10.1080/00268976.2020.1797916 |
0.357 |
|
| 2020 |
Siemer N, Muñoz-Santiburcio D, Marx D. Solvation-Enhanced Oxygen Activation at Gold/TitaniaNanocatalysts Acs Catalysis. 10: 8530-8534. DOI: 10.1021/Acscatal.0C01326 |
0.356 |
|
| 2019 |
Pongratz T, Kibies P, Eberlein L, Tielker N, Hölzl C, Imoto S, Beck Erlach M, Kurrmann S, Schummel PH, Hofmann M, Reiser O, Winter R, Kremer W, Kalbitzer HR, Marx D, et al. Pressure-dependent electronic structure calculations using integral equation-based solvation models. Biophysical Chemistry. 257: 106258. PMID 31881504 DOI: 10.1016/J.Bpc.2019.106258 |
0.381 |
|
| 2019 |
Schran C, Behler J, Marx D. Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground. Journal of Chemical Theory and Computation. PMID 31743025 DOI: 10.1021/Acs.Jctc.9B00805 |
0.795 |
|
| 2019 |
Schienbein P, Marx D. Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects. Physical Chemistry Chemical Physics : Pccp. PMID 31720610 DOI: 10.1039/C9Cp05610F |
0.379 |
|
| 2019 |
Schran C, Marx D. Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures. Physical Chemistry Chemical Physics : Pccp. 21: 24967-24975. PMID 31702755 DOI: 10.1039/C9Cp04795F |
0.775 |
|
| 2019 |
Tripathi R, Forbert H, Marx D. Settling the Long-Standing Debate on the Proton Storage Site of the Prototype Light-Driven Proton Pump Bacteriorhodopsin. The Journal of Physical Chemistry. B. 123: 9598-9608. PMID 31638811 DOI: 10.1021/Acs.Jpcb.9B09608 |
0.321 |
|
| 2019 |
Uhl F, Marx D. Quantum Microsolvation of Protonated Methane with ^{4}He: Large-Amplitude Motion Heavily Influences Bosonic Exchange. Physical Review Letters. 123: 123002. PMID 31633943 DOI: 10.1103/Physrevlett.123.123002 |
0.316 |
|
| 2019 |
Hölzl C, Kibies P, Imoto S, Noetzel J, Knierbein M, Salmen P, Paulus M, Nase J, Held C, Sadowski G, Marx D, Kast SM, Horinek D. Structure and thermodynamics of aqueous urea solutions from ambient to kilobar pressures: From thermodynamic modeling, experiments, and first principles simulations to an accurate force field description. Biophysical Chemistry. 254: 106260. PMID 31522071 DOI: 10.1016/J.Bpc.2019.106260 |
0.347 |
|
| 2019 |
Vondracek H, Imoto S, Knake L, Schwaab G, Marx D, Havenith M. Hydrogen-Bonding in Liquid Water at Multi-Kilobar Pressures. The Journal of Physical Chemistry. B. PMID 31419128 DOI: 10.1021/Acs.Jpcb.9B06821 |
0.362 |
|
| 2019 |
Mani D, de Tudela RP, Schwan R, Pal N, Körning S, Forbert H, Redlich B, van der Meer AFG, Schwaab G, Marx D, Havenith M. Acid solvation versus dissociation at "stardust conditions": Reaction sequence matters. Science Advances. 5: eaav8179. PMID 31187059 DOI: 10.1126/Sciadv.Aav8179 |
0.361 |
|
| 2019 |
Kumar N, Marx D. How do ribozymes accommodate additional water molecules upon hydrostatic compression deep into the kilobar pressure regime? Biophysical Chemistry. 252: 106192. PMID 31173927 DOI: 10.1016/J.Bpc.2019.106192 |
0.528 |
|
| 2019 |
Pill MF, East ALL, Marx D, Beyer MK, Clausen-Schaumann H. Mechanical Activation Drastically Accelerates Amide Bond Hydrolysis, Matching Enzyme Activity. Angewandte Chemie (International Ed. in English). 58: 9787-9790. PMID 31112349 DOI: 10.1002/Anie.201902752 |
0.36 |
|
| 2019 |
Zoloff Michoff ME, Ribas-Arino J, Marx D. Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces. Physical Review Letters. 122: 086801. PMID 30932588 DOI: 10.1103/Physrevlett.122.086801 |
0.335 |
|
| 2019 |
Imoto S, Marx D. Pressure response of the THz spectrum of bulk liquid water revealed by intermolecular instantaneous normal mode analysis. The Journal of Chemical Physics. 150: 084502. PMID 30823759 DOI: 10.1063/1.5080381 |
0.363 |
|
| 2019 |
Amirjalayer S, Fuchs H, Marx D. Understanding the mechanocatalytic conversion of biomass: One-step reaction mechanism by mechanical force. Angewandte Chemie (International Ed. in English). PMID 30803114 DOI: 10.1002/Anie.201811091 |
0.362 |
|
| 2019 |
Gupta PK, Esser A, Forbert H, Marx D. Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute-solvent couplings of glycine in water. Physical Chemistry Chemical Physics : Pccp. PMID 30758388 DOI: 10.1039/C8Cp07489E |
0.382 |
|
| 2019 |
Daru J, Gupta PK, Marx D. Restricting Solvation to Two Dimensions: Soft-Landing of Microsolvated Ions on Inert Surfaces. The Journal of Physical Chemistry Letters. PMID 30707837 DOI: 10.1021/Acs.Jpclett.8B03801 |
0.359 |
|
| 2019 |
Gupta PK, Schienbein P, Daru J, Marx D. THz Spectra of Microsolvated Ions: Do they Reveal Bulk Solvation Properties? The Journal of Physical Chemistry Letters. PMID 30607961 DOI: 10.1021/Acs.Jpclett.8B03188 |
0.368 |
|
| 2019 |
Ruiz-Barragan S, Muñoz-Santiburcio D, Marx D. Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes. The Journal of Physical Chemistry Letters. 10: 329-334. PMID 30571135 DOI: 10.1021/Acs.Jpclett.8B03530 |
0.346 |
|
| 2019 |
Tripathi R, Noetzel J, Marx D. Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost. Physical Chemistry Chemical Physics : Pccp. 21: 859-867. PMID 30556562 DOI: 10.1039/C8Cp06343E |
0.384 |
|
| 2019 |
Yoo S, Siemer N, Todorova M, Marx D, Neugebauer J. Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support Journal of Physical Chemistry C. 123: 5495-5506. DOI: 10.1021/Acs.Jpcc.8B12015 |
0.341 |
|
| 2018 |
Siemer N, Lüken A, Zalibera M, Frenzel J, Muñoz-Santiburcio D, Savitsky A, Lubitz W, Muhler M, Marx D, Strunk J. Atomic scale explanation of O activation at the Au-TiO interface. Journal of the American Chemical Society. PMID 30453734 DOI: 10.1021/Jacs.8B10929 |
0.324 |
|
| 2018 |
Schienbein P, Marx D. Investigation concerning the uniqueness of separatrix lines separating liquidlike from gaslike regimes deep in the supercritical phase of water with a focus on Widom line concepts. Physical Review. E. 98: 022104. PMID 30253513 DOI: 10.1103/Physreve.98.022104 |
0.33 |
|
| 2018 |
Schran C, Brieuc F, Marx D. Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy. Journal of Chemical Theory and Computation. 14: 5068-5078. PMID 30217111 DOI: 10.1021/Acs.Jctc.8B00705 |
0.775 |
|
| 2018 |
Uhl F, Marx D. Helium-Tagging of Protonated Methane in Messenger Spectroscopy: Does it Interfere with the Fluxionality of CH5+ ? Angewandte Chemie (International Ed. in English). PMID 30207025 DOI: 10.1002/Anie.201808531 |
0.346 |
|
| 2018 |
Kumar N, Marx D. Mechanistic role of nucleobases in self-cleavage catalysis of hairpin ribozyme at ambient versus high-pressure conditions. Physical Chemistry Chemical Physics : Pccp. PMID 30067263 DOI: 10.1039/C8Cp03142H |
0.482 |
|
| 2018 |
Esser A, Forbert H, Marx D. Tagging effects on the mid-infrared spectrum of microsolvated protonated methane. Chemical Science. 9: 1560-1573. PMID 29675201 DOI: 10.1039/C7Sc04040G |
0.35 |
|
| 2018 |
Schran C, Uhl F, Behler J, Marx D. High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium. The Journal of Chemical Physics. 148: 102310. PMID 29544280 DOI: 10.1063/1.4996819 |
0.799 |
|
| 2018 |
Imoto S, Forbert H, Marx D. Aqueous TMAO solutions as seen by theoretical THz spectroscopy: hydrophilic versus hydrophobic water. Physical Chemistry Chemical Physics : Pccp. 20: 6146-6158. PMID 29457173 DOI: 10.1039/C7Cp07003A |
0.414 |
|
| 2018 |
Muñoz-Santiburcio D, Farnesi Camellone M, Marx D. Solvation-induced changes of the mechanism of alcohol oxidation at aqueous versus gas phase Au/TiO₂ nanocatalysts. Angewandte Chemie (International Ed. in English). PMID 29323447 DOI: 10.1002/Anie.201710791 |
0.325 |
|
| 2018 |
Wollenhaupt M, Schran C, Krupička M, Marx D. Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 837-847. PMID 29232496 DOI: 10.1002/Cphc.201701209 |
0.75 |
|
| 2018 |
Schienbein P, Marx D. Liquid-Vapor Phase Diagram of RPBE-D3 Water: Electronic Properties along the Coexistence Curve and in the Supercritical Phase. The Journal of Physical Chemistry. B. 122: 3318-3329. PMID 29112439 DOI: 10.1021/Acs.Jpcb.7B09761 |
0.359 |
|
| 2017 |
Pérez de Tudela R, Marx D. Publisher's Note: Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments [Phys. Rev. Lett. 119, 223001 (2017)]. Physical Review Letters. 119: 259901. PMID 29303300 DOI: 10.1103/Physrevlett.119.259901 |
0.307 |
|
| 2017 |
Pérez de Tudela R, Marx D. Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments. Physical Review Letters. 119: 223001. PMID 29286767 DOI: 10.1103/Physrevlett.119.223001 |
0.372 |
|
| 2017 |
Esser A, Forbert H, Sebastiani F, Schwaab G, Havenith M, Marx D. Hydrophilic Solvation Dominates the THz Fingerprint of Amino Acids in Water. The Journal of Physical Chemistry. B. PMID 29281284 DOI: 10.1021/Acs.Jpcb.7B08563 |
0.352 |
|
| 2017 |
Muñoz-Santiburcio D, Marx D. Nanoconfinement in Slit Pores Enhances Water Self-Dissociation. Physical Review Letters. 119: 056002. PMID 28949727 DOI: 10.1103/Physrevlett.119.056002 |
0.337 |
|
| 2017 |
Frenzel J, Meyer B, Marx D. Bicanonical Ab Initio Molecular Dynamics for Open Systems. Journal of Chemical Theory and Computation. PMID 28636824 DOI: 10.1021/Acs.Jctc.7B00263 |
0.397 |
|
| 2017 |
Muñoz-Santiburcio D, Marx D. Chemistry in nanoconfined water. Chemical Science. 8: 3444-3452. PMID 28507716 DOI: 10.1039/C6Sc04989C |
0.353 |
|
| 2017 |
Schienbein P, Schwaab G, Forbert H, Havenith M, Marx D. Correlations in the Solute-Solvent Dynamics Reach Beyond the First Hydration Shell of Ions. The Journal of Physical Chemistry Letters. 2373-2380. PMID 28488865 DOI: 10.1021/Acs.Jpclett.7B00713 |
0.358 |
|
| 2017 |
Tripathi R, Glaves R, Marx D. The GTPase hGBP1 converts GTP to GMP in two steps proton shuttle mechanisms. Chemical Science. 8: 371-380. PMID 28451182 DOI: 10.1039/C6Sc02045C |
0.392 |
|
| 2017 |
Krupička M, Dopieralski P, Marx D. Unclicking the Click: Metal-Assisted Mechanochemical Cycloreversion of Triazoles Is Possible. Angewandte Chemie (International Ed. in English). 56: 7745-7749. PMID 28436076 DOI: 10.1002/Anie.201612507 |
0.305 |
|
| 2017 |
Schuabb C, Kumar N, Pataraia S, Marx D, Winter R. Pressure modulates the self-cleavage step of the hairpin ribozyme. Nature Communications. 8: 14661. PMID 28358002 DOI: 10.1038/Ncomms14661 |
0.44 |
|
| 2017 |
Dopieralski P, Ribas-Arino J, Anjukandi P, Krupicka M, Marx D. Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution. Nature Chemistry. 9: 164-170. PMID 28282046 DOI: 10.1038/Nchem.2632 |
0.775 |
|
| 2017 |
Kuchenbecker D, Uhl F, Forbert H, Jansen G, Marx D. Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms. Physical Chemistry Chemical Physics : Pccp. PMID 28280806 DOI: 10.1039/C7Cp00652G |
0.367 |
|
| 2017 |
Esser A, Belsare S, Marx D, Head-Gordon T. Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Physical Chemistry Chemical Physics : Pccp. PMID 28165073 DOI: 10.1039/C6Cp07388C |
0.375 |
|
| 2017 |
Zelleke T, Marx D. Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 18: 208-222. PMID 27860041 DOI: 10.1002/Cphc.201601113 |
0.37 |
|
| 2017 |
Drechsel-Grau C, Marx D. Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects. Physical Chemistry Chemical Physics : Pccp. 19: 2623-2635. PMID 27819088 DOI: 10.1039/C6Cp05679B |
0.379 |
|
| 2017 |
Belsare S, Esser A, Marx D, Head-Gordon T. Studying Solvation of Small Biomolecules via Molecular Dynamics using a Polarizable Force Field Biophysical Journal. 112. DOI: 10.1016/J.Bpj.2016.11.2688 |
0.38 |
|
| 2016 |
Pérez de Tudela R, Marx D. Water-Induced Zwitterionization of Glycine: Stabilization Mechanism and Spectral Signatures. The Journal of Physical Chemistry Letters. 7: 5137-5142. PMID 27973910 DOI: 10.1021/Acs.Jpclett.6B02247 |
0.347 |
|
| 2016 |
Muñoz-Santiburcio D, Marx D. On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores. Nature Communications. 7: 12625. PMID 27550616 DOI: 10.1038/Ncomms12625 |
0.388 |
|
| 2016 |
Uhl F, Marx D, Ceriotti M. Accelerated path integral methods for atomistic simulations at ultra-low temperatures. The Journal of Chemical Physics. 145: 054101. PMID 27497533 DOI: 10.1063/1.4959602 |
0.572 |
|
| 2016 |
Imoto S, Kibies P, Rosin C, Winter R, Kast SM, Marx D. Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures. Angewandte Chemie (International Ed. in English). 55: 9534-8. PMID 27351995 DOI: 10.1002/Anie.201602757 |
0.316 |
|
| 2016 |
Hölzl C, Kibies P, Imoto S, Frach R, Suladze S, Winter R, Marx D, Horinek D, Kast SM. Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures. The Journal of Chemical Physics. 144: 144104. PMID 27083705 DOI: 10.1063/1.4944991 |
0.32 |
|
| 2016 |
Śmiechowski M, Schran C, Forbert H, Marx D. Correlated Particle Motion and THz Spectral Response of Supercritical Water. Physical Review Letters. 116: 027801. PMID 26824567 DOI: 10.1103/Physrevlett.116.027801 |
0.763 |
|
| 2016 |
Dopieralski P, Ribas-Arino J, Anjukandi P, Krupicka M, Marx D. Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution. Angewandte Chemie (International Ed. in English). 55: 1304-8. PMID 26634891 DOI: 10.1002/Anie.201508005 |
0.764 |
|
| 2015 |
Krupička M, Marx D. Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance. Journal of Chemical Theory and Computation. 11: 841-6. PMID 26579737 DOI: 10.1021/Ct501058A |
0.374 |
|
| 2015 |
Böckmann M, Doltsinis NL, Marx D. Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back. Journal of Chemical Theory and Computation. 11: 2429-39. PMID 26575543 DOI: 10.1021/Acs.Jctc.5B00142 |
0.387 |
|
| 2015 |
Ivanov SD, Grant IM, Marx D. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated. The Journal of Chemical Physics. 143: 124304. PMID 26429008 DOI: 10.1063/1.4931052 |
0.4 |
|
| 2015 |
Imoto S, Forbert H, Marx D. Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar. Physical Chemistry Chemical Physics : Pccp. 17: 24224-37. PMID 26325021 DOI: 10.1039/C5Cp03069B |
0.372 |
|
| 2015 |
Seema P, Behler J, Marx D. Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures. Physical Review Letters. 115: 036102. PMID 26230805 DOI: 10.1103/Physrevlett.115.036102 |
0.72 |
|
| 2015 |
Zoloff Michoff ME, Ribas-Arino J, Marx D. Nanomechanics of bidentate thiolate ligands on gold surfaces. Physical Review Letters. 114: 075501. PMID 25763962 DOI: 10.1103/Physrevlett.114.075501 |
0.311 |
|
| 2015 |
Wollenhaupt M, Krupička M, Marx D. Should the Woodward-Hoffmann Rules be Applied to Mechanochemical Reactions? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 1593-7. PMID 25689065 DOI: 10.1002/Cphc.201500054 |
0.31 |
|
| 2015 |
Ali ME, Staemmler V, Marx D. Magnetostructural dynamics of Rieske versus ferredoxin iron-sulfur cofactors Physical Chemistry Chemical Physics. 17: 6289-6296. PMID 25648433 DOI: 10.1039/C4Cp05465B |
0.343 |
|
| 2015 |
Śmiechowski M, Sun J, Forbert H, Marx D. Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells. Physical Chemistry Chemical Physics : Pccp. 17: 8323-9. PMID 25579399 DOI: 10.1039/C4Cp05268D |
0.407 |
|
| 2015 |
Drechsel-Grau C, Marx D. Tunnelling in chiral water clusters: Protons in concert Nature Physics. 11: 216-218. DOI: 10.1038/Nphys3269 |
0.376 |
|
| 2015 |
Martínez-Suárez L, Siemer N, Frenzel J, Marx D. Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts Acs Catalysis. 5: 4201-4218. DOI: 10.1021/Acscatal.5B00442 |
0.31 |
|
| 2014 |
Krupička M, Sander W, Marx D. Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations. The Journal of Physical Chemistry Letters. 5: 905-9. PMID 26274086 DOI: 10.1021/Jz402644E |
0.317 |
|
| 2014 |
Martínez-Suárez L, Frenzel J, Marx D. Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation. Physical Chemistry Chemical Physics : Pccp. 16: 26119-36. PMID 25360808 DOI: 10.1039/C4Cp02812K |
0.326 |
|
| 2014 |
Anjukandi P, Dopieralski P, Ribas-Arino J, Marx D. The effect of tensile stress on the conformational free energy landscape of disulfide bonds. Plos One. 9: e108812. PMID 25286308 DOI: 10.1371/Journal.Pone.0108812 |
0.763 |
|
| 2014 |
Frenzel J, Marx D. Methanol synthesis on ZnO(0001¯). IV. Reaction mechanisms and electronic structure. The Journal of Chemical Physics. 141: 124710. PMID 25273464 DOI: 10.1063/1.4896053 |
0.338 |
|
| 2014 |
Uhl F, Walewski Ł, Forbert H, Marx D. Adding flexibility to the "particles-on-a-sphere" model for large-amplitude motion: POSflex force field for protonated methane. The Journal of Chemical Physics. 141: 104110. PMID 25217907 DOI: 10.1063/1.4895473 |
0.387 |
|
| 2014 |
Drechsel-Grau C, Marx D. Exceptional isotopic-substitution effect: breakdown of collective proton tunneling in hexagonal ice due to partial deuteration. Angewandte Chemie (International Ed. in English). 53: 10937-40. PMID 25154597 DOI: 10.1002/Anie.201405989 |
0.363 |
|
| 2014 |
Ali ME, Nair NN, Retegan M, Neese F, Staemmler V, Marx D. The iron-sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 19: 1287-93. PMID 25151276 DOI: 10.1007/S00775-014-1185-7 |
0.633 |
|
| 2014 |
Drechsel-Grau C, Marx D. Quantum simulation of collective proton tunneling in hexagonal ice crystals. Physical Review Letters. 112: 148302. PMID 24766024 DOI: 10.1103/Physrevlett.112.148302 |
0.374 |
|
| 2014 |
Walewski Ł, Forbert H, Marx D. Solvation of molecules in superfluid helium enhances the "interaction induced localization" effect. The Journal of Chemical Physics. 140: 144305. PMID 24735297 DOI: 10.1063/1.4870595 |
0.413 |
|
| 2014 |
Sun J, Niehues G, Forbert H, Decka D, Schwaab G, Marx D, Havenith M. Understanding THz spectra of aqueous solutions: glycine in light and heavy water. Journal of the American Chemical Society. 136: 5031-8. PMID 24606118 DOI: 10.1021/Ja4129857 |
0.378 |
|
| 2014 |
Walewski Ł, Forbert H, Marx D. Reactive path integral quantum simulations of molecules solvated in superfluid helium Computer Physics Communications. 185: 884-899. DOI: 10.1016/J.Cpc.2013.12.011 |
0.405 |
|
| 2013 |
Farnesi Camellone M, Marx D. On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water. The Journal of Physical Chemistry Letters. 4: 514-8. PMID 26281748 DOI: 10.1021/Jz301891V |
0.357 |
|
| 2013 |
Letzner M, Gruen S, Habig D, Hanke K, Endres T, Nieto P, Schwaab G, Walewski ?, Wollenhaupt M, Forbert H, Marx D, Havenith M. High resolution spectroscopy of HCl-water clusters: IR bands of undissociated and dissociated clusters revisited. The Journal of Chemical Physics. 139: 154304. PMID 24160510 DOI: 10.1063/1.4824858 |
0.332 |
|
| 2013 |
Böckmann M, Braun S, Doltsinis NL, Marx D. Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solution. The Journal of Chemical Physics. 139: 084108. PMID 24006975 DOI: 10.1063/1.4818489 |
0.349 |
|
| 2013 |
Seema P, Behler J, Marx D. Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111). Physical Chemistry Chemical Physics : Pccp. 15: 16001-11. PMID 23959524 DOI: 10.1039/C3Cp52181H |
0.729 |
|
| 2013 |
Muñoz-Santiburcio D, Wittekindt C, Marx D. Nanoconfinement effects on hydrated excess protons in layered materials. Nature Communications. 4: 2349. PMID 23949229 DOI: 10.1038/Ncomms3349 |
0.346 |
|
| 2013 |
Kiss J, Frenzel J, Meyer B, Marx D. Methanol synthesis on ZnO(0001). II. Structure, energetics, and vibrational signature of reaction intermediates. The Journal of Chemical Physics. 139: 044705. PMID 23902001 DOI: 10.1063/1.4813404 |
0.308 |
|
| 2013 |
Dopieralski P, Ribas-Arino J, Anjukandi P, Krupicka M, Kiss J, Marx D. The Janus-faced role of external forces in mechanochemical disulfide bond cleavage. Nature Chemistry. 5: 685-91. PMID 23881500 DOI: 10.1038/Nchem.1676 |
0.768 |
|
| 2013 |
Smiechowski M, Forbert H, Marx D. Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li(+)(aq) and F(-)(aq). The Journal of Chemical Physics. 139: 014506. PMID 23822313 DOI: 10.1063/1.4812396 |
0.354 |
|
| 2013 |
Ivanov SD, Witt A, Marx D. Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues. Physical Chemistry Chemical Physics : Pccp. 15: 10270-99. PMID 23666315 DOI: 10.1039/C3Cp44523B |
0.399 |
|
| 2013 |
Witt A, Ivanov SD, Marx D. Microsolvation-induced quantum localization in protonated methane. Physical Review Letters. 110: 083003. PMID 23473141 DOI: 10.1103/Physrevlett.110.083003 |
0.364 |
|
| 2013 |
Walewski Ł, Forbert H, Marx D. Revealing the subtle interplay of thermal and quantum fluctuation effects on contact ion pairing in microsolvated HCl. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 817-26. PMID 23161850 DOI: 10.1002/Cphc.201200695 |
0.403 |
|
| 2013 |
Walewski Ł, Forbert H, Marx D. Interaction-induced localisation of protons in hydrogen bonds at superfluid helium temperatures Molecular Physics. 111: 2555-2569. DOI: 10.1080/00268976.2013.822112 |
0.395 |
|
| 2013 |
Seema P, Behler J, Marx D. Adsorption of Methanethiolate and Atomic Sulfur at the Cu(111) Surface: A Computational Study Journal of Physical Chemistry C. 117: 337-348. DOI: 10.1021/Jp309728W |
0.711 |
|
| 2013 |
Frenzel J, Kiss J, Nair NN, Meyer B, Marx D. Methanol synthesis on ZnO from molecular dynamics Physica Status Solidi (B) Basic Research. 250: 1174-1190. DOI: 10.1002/Pssb.201248446 |
0.652 |
|
| 2012 |
Mathias G, Ivanov SD, Witt A, Baer MD, Marx D. Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries. Journal of Chemical Theory and Computation. 8: 224-34. PMID 26592883 DOI: 10.1021/Ct2006665 |
0.698 |
|
| 2012 |
Heyden M, Sun J, Forbert H, Mathias G, Havenith M, Marx D. Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water. The Journal of Physical Chemistry Letters. 3: 2135-40. PMID 26295760 DOI: 10.1021/Jz300748S |
0.4 |
|
| 2012 |
Böckmann M, Doltsinis NL, Marx D. Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation. The Journal of Chemical Physics. 137: 22A505. PMID 23249042 DOI: 10.1063/1.4733673 |
0.326 |
|
| 2012 |
Wittekindt C, Marx D. Water confined between sheets of mackinawite FeS minerals. The Journal of Chemical Physics. 137: 054710. PMID 22894374 DOI: 10.1063/1.4739538 |
0.314 |
|
| 2012 |
Anjukandi P, Marx D. Unraveling solvent-mediated reaction pathways leading to regiospecific mechanochemical cleavage of disulfide bonds in peptides. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 22807135 DOI: 10.1002/Chem.201201666 |
0.777 |
|
| 2012 |
Ali ME, Nair NN, Staemmler V, Marx D. Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor. The Journal of Chemical Physics. 136: 224101. PMID 22713030 DOI: 10.1063/1.4722552 |
0.625 |
|
| 2012 |
Braun S, Böckmann M, Marx D. Unfolding a photoswitchable azo-foldamer reveals a non-covalent reaction mechanism. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1440-3. PMID 22505215 DOI: 10.1002/Cphc.201101001 |
0.319 |
|
| 2012 |
Glaves R, Mathias G, Marx D. Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solution. Journal of the American Chemical Society. 134: 6995-7000. PMID 22468651 DOI: 10.1021/Ja2101533 |
0.325 |
|
| 2012 |
Lessing J, Roy S, Reppert M, Baer M, Marx D, Jansen TL, Knoester J, Tokmakoff A. Identifying residual structure in intrinsically disordered systems: a 2D IR spectroscopic study of the GVGXPGVG peptide. Journal of the American Chemical Society. 134: 5032-5. PMID 22356513 DOI: 10.1021/Ja2114135 |
0.665 |
|
| 2012 |
Camellone MF, Marx D. Solvation of Au+ versus Au0 in aqueous solution: electronic structure governs solvation shell patterns. Physical Chemistry Chemical Physics : Pccp. 14: 937-44. PMID 22116389 DOI: 10.1039/C1Cp22961C |
0.356 |
|
| 2011 |
Dopieralski P, Ribas-Arino J, Marx D. Force-transformed free-energy surfaces and trajectory-shooting simulations reveal the mechano-stereochemistry of cyclopropane ring-opening reactions. Angewandte Chemie (International Ed. in English). 50: 7105-8. PMID 21695749 DOI: 10.1002/Anie.201100399 |
0.327 |
|
| 2011 |
Boese AD, Forbert H, Masia M, Tekin A, Marx D, Jansen G. Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets. Physical Chemistry Chemical Physics : Pccp. 13: 14550-64. PMID 21687854 DOI: 10.1039/C1Cp20991D |
0.427 |
|
| 2011 |
Schreiner E, Nair NN, Wittekindt C, Marx D. Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides. Journal of the American Chemical Society. 133: 8216-26. PMID 21561111 DOI: 10.1021/Ja111503Z |
0.646 |
|
| 2011 |
Pollet R, Nair NN, Marx D. Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanisms. Inorganic Chemistry. 50: 4791-7. PMID 21520891 DOI: 10.1021/Ic102403R |
0.668 |
|
| 2011 |
Baer M, Marx D, Mathias G. Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1906-15. PMID 21413111 DOI: 10.1002/Cphc.201000955 |
0.69 |
|
| 2011 |
Forbert H, Masia M, Kaczmarek-Kedziera A, Nair NN, Marx D. Aggregation-induced chemical reactions: acid dissociation in growing water clusters. Journal of the American Chemical Society. 133: 4062-72. PMID 21351796 DOI: 10.1021/Ja1099209 |
0.67 |
|
| 2011 |
Kiss J, Frenzel J, Nair NN, Meyer B, Marx D. Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights. The Journal of Chemical Physics. 134: 064710. PMID 21322724 DOI: 10.1063/1.3541826 |
0.648 |
|
| 2011 |
Böckmann M, Marx D, Peter C, Site LD, Kremer K, Doltsinis NL. Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. Physical Chemistry Chemical Physics : Pccp. 13: 7604-21. PMID 21267491 DOI: 10.1039/C0Cp01661F |
0.554 |
|
| 2011 |
Farnesi Camellone M, Kowalski PM, Marx D. Ideal, defective, and gold-promoted rutile TiO2(110) surfaces interacting with CO, H2, and H2O: Structures, energies, thermodynamics, and dynamics from PBE+U Physical Review B. 84. DOI: 10.1103/Physrevb.84.035413 |
0.378 |
|
| 2011 |
Dopieralski P, Anjukandi P, Rückert M, Shiga M, Ribas–Arino J, Marx D. On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores Journal of Materials Chemistry. 21: 8309-8316. DOI: 10.1039/C0Jm03698F |
0.756 |
|
| 2011 |
Walewski Ł, Forbert H, Marx D. Quantum Induced Bond Centering in Microsolvated HCl: Solvent Separated versus Contact Ion Pairs Journal of Physical Chemistry Letters. 2: 3069-3074. DOI: 10.1021/Jz2013819 |
0.4 |
|
| 2011 |
Witt A, Ivanov SD, Mathias G, Marx D. Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes Journal of Physical Chemistry Letters. 2: 1377-1381. DOI: 10.1021/Jz200369C |
0.361 |
|
| 2010 |
Nair NN, Ribas-Arino J, Staemmler V, Marx D. Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin. Journal of Chemical Theory and Computation. 6: 569-75. PMID 26617310 DOI: 10.1021/Ct900547W |
0.627 |
|
| 2010 |
Kowalski PM, Camellone MF, Nair NN, Meyer B, Marx D. Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface. Physical Review Letters. 105: 146405. PMID 21230854 DOI: 10.1103/Physrevlett.105.146405 |
0.635 |
|
| 2010 |
Ivanov SD, Asvany O, Witt A, Hugo E, Mathias G, Redlich B, Marx D, Schlemmer S. Quantum-induced symmetry breaking explains infrared spectra of CH(5)(+) isotopologues. Nature Chemistry. 2: 298-302. PMID 21124511 DOI: 10.1038/Nchem.574 |
0.361 |
|
| 2010 |
Tuckerman ME, Chandra A, Marx D. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases Journal of Chemical Physics. 133. PMID 20886925 DOI: 10.1063/1.3474625 |
0.574 |
|
| 2010 |
Sun J, Bousquet D, Forbert H, Marx D. Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics. The Journal of Chemical Physics. 133: 114508. PMID 20866146 DOI: 10.1063/1.3481576 |
0.36 |
|
| 2010 |
Turanský R, Konôpka M, Doltsinis NL, Stich I, Marx D. Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means. Physical Chemistry Chemical Physics : Pccp. 12: 13922-32. PMID 20844786 DOI: 10.1039/C0Cp00588F |
0.316 |
|
| 2010 |
Baer M, Marx D, Mathias G. Theoretical messenger spectroscopy of microsolvated hydronium and Zundel cations. Angewandte Chemie (International Ed. in English). 49: 7346-9. PMID 20734366 DOI: 10.1002/Anie.201001672 |
0.661 |
|
| 2010 |
Fiethen SA, Staemmler V, Nair NN, Ribas-Arino J, Schreiner E, Marx D. Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations. The Journal of Physical Chemistry. B. 114: 11612-9. PMID 20718446 DOI: 10.1021/Jp1014912 |
0.653 |
|
| 2010 |
Heyden M, Sun J, Funkner S, Mathias G, Forbert H, Havenith M, Marx D. Dissecting the THz spectrum of liquid water from first principles via correlations in time and space. Proceedings of the National Academy of Sciences of the United States of America. 107: 12068-73. PMID 20566886 DOI: 10.1073/Pnas.0914885107 |
0.4 |
|
| 2010 |
Marx D, Chandra A, Tuckerman ME. Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton. Chemical Reviews. 110: 2174-216. PMID 20170203 DOI: 10.1021/Cr900233F |
0.523 |
|
| 2010 |
Ivanov SD, Witt A, Shiga M, Marx D. Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water. The Journal of Chemical Physics. 132: 031101. PMID 20095719 DOI: 10.1063/1.3290958 |
0.369 |
|
| 2010 |
Böckmann M, Doltsinis NL, Marx D. Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment. Journal of Physical Chemistry A. 114: 745-754. PMID 19928885 DOI: 10.1021/Jp910103B |
0.378 |
|
| 2010 |
Marx D, Chandra A, Tuckerman ME. Aqueous basic solutions: Hydroxide solvation, structural diffusion, and comparison to the hydrated proton Chemical Reviews. 110: 2174-2216. DOI: 10.1021/cr900233f |
0.465 |
|
| 2009 |
Schreiner E, Nair NN, Marx D. Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis. Journal of the American Chemical Society. 131: 13668-75. PMID 19725519 DOI: 10.1021/Ja9032742 |
0.634 |
|
| 2009 |
Gutberlet A, Schwaab G, Birer O, Masia M, Kaczmarek A, Forbert H, Havenith M, Marx D. Aggregation-induced dissociation of HCl(H2O)4 below 1 K: the smallest droplet of acid. Science (New York, N.Y.). 324: 1545-8. PMID 19541993 DOI: 10.1126/Science.1171753 |
0.384 |
|
| 2009 |
Witt A, Ivanov SD, Shiga M, Forbert H, Marx D. On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy. The Journal of Chemical Physics. 130: 194510. PMID 19466846 DOI: 10.1063/1.3125009 |
0.368 |
|
| 2009 |
Ribas-Arino J, Shiga M, Marx D. Understanding Covalent Mechanochemistry Angewandte Chemie. 48: 4190-4193. PMID 19405060 DOI: 10.1002/Anie.200900673 |
0.303 |
|
| 2009 |
Kunat M, Traeger F, Silber D, Qiu H, Wang Y, van Veen AC, Wöll Ch, Kowalski PM, Meyer B, Hättig C, Marx D. Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study. The Journal of Chemical Physics. 130: 144703. PMID 19368461 DOI: 10.1063/1.3098318 |
0.354 |
|
| 2009 |
Beret EC, Pappalardo RR, Marx D, Marcos ES. Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution. Chemphyschem. 10: 1044-1052. PMID 19253929 DOI: 10.1002/Cphc.200900027 |
0.352 |
|
| 2009 |
Kaczmarek A, Shiga M, Marx D. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics. Journal of Physical Chemistry A. 113: 1985-1994. PMID 19199678 DOI: 10.1021/Jp8081936 |
0.41 |
|
| 2009 |
Kowalski PM, Meyer B, Marx D. Composition, structure, and stability of the rutileTiO2(110)surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption Physical Review B. 79. DOI: 10.1103/Physrevb.79.115410 |
0.362 |
|
| 2009 |
Konôpka M, Turanský R, Dubecký M, Marx D, Štich I. Molecular Mechanochemistry Understood at the Nanoscale: Thiolate Interfaces and Junctions with Copper Surfaces and Clusters Journal of Physical Chemistry C. 113: 8878-8887. DOI: 10.1021/Jp9017025 |
0.402 |
|
| 2008 |
Nair NN, Schreiner E, Pollet R, Staemmler V, Marx D. Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes. Journal of Chemical Theory and Computation. 4: 1174-88. PMID 26631694 DOI: 10.1021/Ct800089X |
0.635 |
|
| 2008 |
Beret EC, Martínez JM, Pappalardo RR, Marcos ES, Doltsinis NL, Marx D. Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 4: 2108-21. PMID 26620482 DOI: 10.1021/Ct800010Q |
0.343 |
|
| 2008 |
Chaumont A, Baer M, Mathias G, Marx D. Potential proton-release channels in bacteriorhodopsin. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2751-8. PMID 19035376 DOI: 10.1002/Cphc.200800471 |
0.683 |
|
| 2008 |
Baer M, Mathias G, Kuo IF, Tobias DJ, Mundy CJ, Marx D. Spectral signatures of the pentagonal water cluster in bacteriorhodopsin. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2703-7. PMID 19025752 DOI: 10.1002/Cphc.200800473 |
0.669 |
|
| 2008 |
Witt A, Ivanov SD, Forbert H, Marx D. Microsolvation of protonated methane: structures and energetics of CH5(+)(H2)n. The Journal of Physical Chemistry. A. 112: 12510-7. PMID 18998659 DOI: 10.1021/Jp8054069 |
0.327 |
|
| 2008 |
Glaves R, Baer M, Schreiner E, Stoll R, Marx D. Conformational dynamics of minimal elastin-like polypeptides: the role of proline revealed by molecular dynamics and nuclear magnetic resonance. Chemphyschem. 9: 2759-2765. PMID 18972488 DOI: 10.1002/Cphc.200800474 |
0.695 |
|
| 2008 |
Böckmann M, Doltsinis NL, Marx D. Azobenzene photoswitches in bulk materials. Physical Review E. 78: 36101. PMID 18851099 DOI: 10.1103/Physreve.78.036101 |
0.354 |
|
| 2008 |
Nair NN, Schreiner E, Marx D. Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation. Journal of the American Chemical Society. 130: 14148-60. PMID 18831548 DOI: 10.1021/Ja802370C |
0.652 |
|
| 2008 |
Konôpka M, Turanský R, Reichert J, Fuchs H, Marx D, Stich I. Mechanochemistry and thermochemistry are different: stress-induced strengthening of chemical bonds. Physical Review Letters. 100: 115503. PMID 18517794 DOI: 10.1103/Physrevlett.100.115503 |
0.348 |
|
| 2008 |
Schreiner E, Nair NN, Marx D. Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media. Journal of the American Chemical Society. 130: 2768-70. PMID 18254630 DOI: 10.1021/Ja7108085 |
0.645 |
|
| 2008 |
Beret EC, Pappalardo RR, Doltsinis NL, Marx D, Marcos ES. Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations. Chemphyschem. 9: 237-240. PMID 18200478 DOI: 10.1002/Cphc.200700435 |
0.31 |
|
| 2008 |
Nair NN, Schreiner E, Pollet R, Staemmler V, Marx D. Magnetostructural dynamics with the extended broken symmetry formalism: Antiferromagnetic [2Fe-2S] complexes Journal of Chemical Theory and Computation. 4: 1174-1188. DOI: 10.1021/ct800089x |
0.571 |
|
| 2007 |
Böckmann M, Peter C, Site LD, Doltsinis NL, Kremer K, Marx D. Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. Journal of Chemical Theory and Computation. 3: 1789-802. PMID 26627622 DOI: 10.1021/Ct7000733 |
0.561 |
|
| 2007 |
Schreiner E, Nair NN, Pollet R, Staemmler V, Marx D. Dynamical magnetostructural properties of Anabaena ferredoxin. Proceedings of the National Academy of Sciences of the United States of America. 104: 20725-30. PMID 18093955 DOI: 10.1073/Pnas.0706740104 |
0.676 |
|
| 2007 |
Chandra A, Tuckerman ME, Marx D. Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions. Physical Review Letters. 99: 145901. PMID 17930688 DOI: 10.1103/Physrevlett.99.145901 |
0.58 |
|
| 2007 |
Masia M, Forbert H, Marx D. Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl-Water Aggregates† Journal of Physical Chemistry A. 111: 12181-12191. PMID 17915839 DOI: 10.1021/Jp0740494 |
0.422 |
|
| 2007 |
Pollet R, Marx D. Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution. The Journal of Chemical Physics. 126: 181102. PMID 17508784 DOI: 10.1063/1.2736369 |
0.358 |
|
| 2007 |
Mathias G, Marx D. Structures and spectral signatures of protonated water networks in bacteriorhodopsin Proceedings of the National Academy of Sciences of the United States of America. 104: 6980-6985. PMID 17438299 DOI: 10.1073/Pnas.0609229104 |
0.414 |
|
| 2007 |
Chandra A, Marx D. Creating interfaces by stretching the solvent is key to metallic ammonia solutions. Angewandte Chemie (International Ed. in English). 46: 3676-9. PMID 17407116 DOI: 10.1002/Anie.200604431 |
0.302 |
|
| 2007 |
Chandra A, Tuckerman ME, Marx D. Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions Physical Review Letters. 99. DOI: 10.1103/PhysRevLett.99.145901 |
0.498 |
|
| 2006 |
Nair NN, Schreiner E, Marx D. Glycine at the pyrite-water interface: the role of surface defects. Journal of the American Chemical Society. 128: 13815-26. PMID 17044710 DOI: 10.1021/Ja063295A |
0.653 |
|
| 2006 |
Marx D. Proton transfer 200 years after von Grotthuss: insights from ab initio simulations. Chemphyschem. 7: 1848-1870. PMID 16929553 DOI: 10.1002/Cphc.200600128 |
0.408 |
|
| 2006 |
Meyer B, Rabaa H, Marx D. Water adsorption on ZnO(1010): from single molecules to partially dissociated monolayers. Physical Chemistry Chemical Physics : Pccp. 8: 1513-20. PMID 16633635 DOI: 10.1039/B515604A |
0.353 |
|
| 2006 |
Pollet R, Boehme C, Marx D. Ab initio simulations of desorption and reactivity of glycine at a water-pyrite interface at "iron-sulfur world" prebiotic conditions. Origins of Life and Evolution of the Biosphere : the Journal of the International Society For the Study of the Origin of Life. 36: 363-79. PMID 16572295 DOI: 10.1007/S11084-006-9010-0 |
0.379 |
|
| 2006 |
Baer M, Schreiner E, Kohlmeyer A, Rousseau R, Marx D. Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation. Journal of Physical Chemistry B. 110: 3576-3587. PMID 16494413 DOI: 10.1021/Jp054805A |
0.695 |
|
| 2006 |
Tuckerman ME, Chandra A, Marx D. Structure and dynamics of OH-(aq). Accounts of Chemical Research. 39: 151-8. PMID 16489735 DOI: 10.1021/Ar040207N |
0.525 |
|
| 2006 |
P PK, Marx D. Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations Physical Chemistry Chemical Physics. 8: 573-586. PMID 16482299 DOI: 10.1039/B513089C |
0.383 |
|
| 2006 |
Tuckerman ME, Chandra A, Marx D. Structure and dynamics of OH - (aq) Accounts of Chemical Research. 39: 151-158. DOI: 10.1021/ar040207n |
0.476 |
|
| 2006 |
Marx D. Cover Picture: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (ChemPhysChem 9/2006) Chemphyschem. 7: 1833-1833. DOI: 10.1002/Cphc.200690029 |
0.311 |
|
| 2005 |
Asvany O, P PK, Redlich B, Hegemann I, Schlemmer S, Marx D. Understanding the infrared spectrum of bare CH5 Science. 309: 1219-1222. PMID 15994376 DOI: 10.1126/Science.1113729 |
0.347 |
|
| 2005 |
Markwick PRL, Doltsinis NL, Marx D. Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer. Journal of Chemical Physics. 122: 54112. PMID 15740315 DOI: 10.1063/1.1842049 |
0.363 |
|
| 2005 |
Stubbs JM, Marx D. Aspects of glycosidic bond formation in aqueous solution: chemical bonding and the role of water. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2651-9. PMID 15729673 DOI: 10.1002/Chem.200400773 |
0.37 |
|
| 2004 |
Meyer B, Marx D, Dulub O, Diebold U, Kunat M, Langenberg D, Wöll C. Partial dissociation of water leads to stable superstructures on the surface of zinc oxide. Angewandte Chemie (International Ed. in English). 43: 6642-5. PMID 15593168 DOI: 10.1002/Anie.200461696 |
0.414 |
|
| 2004 |
Konopka M, Rousseau R, Stich I, Marx D. Detaching thiolates from copper and gold clusters: which bonds to break? Journal of the American Chemical Society. 126: 12103-12111. PMID 15382946 DOI: 10.1021/Ja047946J |
0.317 |
|
| 2004 |
Ramı́rez R, López-Ciudad T, P PK, Marx D. Quantum corrections to classical time-correlation functions: hydrogen bonding and anharmonic floppy modes. Journal of Chemical Physics. 121: 3973-3983. PMID 15332943 DOI: 10.1063/1.1774986 |
0.379 |
|
| 2004 |
Della Sala F, Rousseau R, Görling A, Marx D. Quantum and thermal fluctuation effects on the photoabsorption spectra of clusters. Physical Review Letters. 92: 183401. PMID 15169488 DOI: 10.1103/Physrevlett.92.183401 |
0.363 |
|
| 2004 |
Schreiner E, Nicolini C, Ludolph B, Ravindra R, Otte N, Kohlmeyer A, Rousseau R, Winter R, Marx D. Folding and unfolding of an elastinlike oligopeptide: inverse temperature transition, reentrance, and hydrogen-bond dynamics Physical Review Letters. 92: 148101. PMID 15089575 DOI: 10.1103/Physrevlett.92.148101 |
0.395 |
|
| 2004 |
Rousseau R, Schreiner E, Kohlmeyer A, Marx D. Temperature-Dependent Conformational Transitions and Hydrogen-Bond Dynamics of the Elastin-Like Octapeptide GVG(VPGVG): A Molecular-Dynamics Study Biophysical Journal. 86: 1393-1407. PMID 14990469 DOI: 10.1016/S0006-3495(04)74210-1 |
0.379 |
|
| 2004 |
Marx D. Throwing tetrahedral dice Science. 303: 634-636. PMID 14752150 DOI: 10.1126/Science.1094001 |
0.383 |
|
| 2004 |
Rousseau R, Kleinschmidt V, Schmitt UW, Marx D. Modeling protonated water networks in bacteriorhodopsin Physical Chemistry Chemical Physics. 6: 1848-1859. DOI: 10.1039/B313220J |
0.423 |
|
| 2003 |
Stubbs JM, Marx D. Glycosidic bond formation in aqueous solution: on the oxocarbenium intermediate. Journal of the American Chemical Society. 125: 10960-2. PMID 12952477 DOI: 10.1021/Ja035600N |
0.366 |
|
| 2003 |
Staemmler V, Fink K, Meyer B, Marx D, Kunat M, Girol SG, Burghaus U, Wöll C. Stabilization of polar ZnO surfaces: Validating microscopic models by using CO as a probe molecule Physical Review Letters. 90. DOI: 10.1103/Physrevlett.90.106102 |
0.35 |
|
| 2003 |
Meyer B, Marx D. Density-functional study of the structure and stability of ZnO surfaces Physical Review B. 67: 35403. DOI: 10.1103/Physrevb.67.035403 |
0.3 |
|
| 2003 |
Knoll L, Vager Z, Marx D. Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+ Physical Review A. 67: 22506-22506. DOI: 10.1103/Physreva.67.022506 |
0.351 |
|
| 2003 |
Boese AD, Chandra A, Martin JML, Marx D. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia The Journal of Chemical Physics. 119: 5965-5980. DOI: 10.1063/1.1599338 |
0.391 |
|
| 2003 |
Boehme C, Marx D. Glycine on a Wet Pyrite Surface at Extreme Conditions Journal of the American Chemical Society. 125: 13362-13363. DOI: 10.1021/Ja0359714 |
0.407 |
|
| 2002 |
Kirchner B, Stubbs J, Marx D. Fast anomalous diffusion of small hydrophobic species in water. Physical Review Letters. 89: 215901. PMID 12443432 DOI: 10.1103/Physrevlett.89.215901 |
0.349 |
|
| 2002 |
Krüger D, Fuchs H, Rousseau R, Marx D, Parrinello M. Pulling monatomic gold wires with single molecules: an Ab initio simulation. Physical Review Letters. 89: 186402. PMID 12398622 DOI: 10.1103/Physrevlett.89.186402 |
0.6 |
|
| 2002 |
Benoit M, Romero AH, Marx D. Reassigning hydrogen-bond centering in dense ice. Physical Review Letters. 89: 145501. PMID 12366053 DOI: 10.1103/Physrevlett.89.145501 |
0.552 |
|
| 2002 |
Tuckerman ME, Marx D, Parrinello M. The nature and transport mechanism of hydrated hydroxide ions in aqueous solution Nature. 417: 925-929. PMID 12087398 DOI: 10.1038/Nature00797 |
0.699 |
|
| 2002 |
Doltsinis NL, Marx D. Nonadiabatic Car-Parrinello molecular dynamics. Physical Review Letters. 88: 166402. PMID 11955242 DOI: 10.1103/Physrevlett.88.166402 |
0.35 |
|
| 2002 |
Doltsinis NL, Marx D. First Principles Molecular Dynamics Involving Excited States And Nonadiabatic Transitions Journal of Theoretical and Computational Chemistry. 1: 319-349. DOI: 10.1142/S0219633602000257 |
0.373 |
|
| 2001 |
Tuckerman ME, Marx D. Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds. Physical Review Letters. 86: 4946-9. PMID 11384388 DOI: 10.1103/Physrevlett.86.4946 |
0.594 |
|
| 2001 |
Krüger D, Fuchs H, Rousseau R, Marx D, Parrinello M. Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics Journal of Chemical Physics. 115: 4776-4786. DOI: 10.1063/1.1386806 |
0.605 |
|
| 2001 |
Koretsky GM, Knickelbein MB, Rousseau R, Marx D. A combined infrared photodissociation and theoretical study of the interaction of ethanol with small gold clusters Journal of Physical Chemistry A. 105: 11197-11203. DOI: 10.1021/Jp0129636 |
0.306 |
|
| 2000 |
Mohr M, Marx D, Parrinello M, Zipse H. Solvation of Radical Cations in Water—Reactive or Unreactive Solvation? Chemistry: a European Journal. 6: 4009-4015. PMID 11126963 DOI: 10.1002/1521-3765(20001103)6:21<4009::Aid-Chem4009>3.0.Co;2-G |
0.612 |
|
| 2000 |
Rousseau R, Marx D. Exploring the electronic structure of elemental lithium: from small molecules to nanoclusters, bulk metal, and surfaces Chemistry: a European Journal. 6: 2982-2993. PMID 10993259 DOI: 10.1002/1521-3765(20000818)6:16<2982::Aid-Chem2982>3.0.Co;2-S |
0.37 |
|
| 2000 |
Marx D, Tuckerman ME, Parrinello M. Solvated excess protons in water: quantum effects on the hydration structure Journal of Physics: Condensed Matter. 12: 153-159. DOI: 10.1088/0953-8984/12/8A/317 |
0.718 |
|
| 2000 |
Rousseau R, Marx D. The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH Journal of Chemical Physics. 112: 761-769. DOI: 10.1063/1.480719 |
0.384 |
|
| 2000 |
Knoll L, Marx D. Molecular structure calculations via path integral simulations: Estimating finite-discretization errors European Physical Journal D. 10: 353-362. DOI: 10.1007/S100530050559 |
0.32 |
|
| 1999 |
Marx D, Parrinello M. CH5+: The Cheshire Cat Smiles Science. 284: 59-61. DOI: 10.1126/Science.284.5411.59 |
0.59 |
|
| 1999 |
Marx D, Müser MH. Path integral simulations of rotors: theory and applications Journal of Physics: Condensed Matter. 11. DOI: 10.1088/0953-8984/11/11/003 |
0.36 |
|
| 1999 |
Rousseau R, Marx D. The role of quantum and thermal fluctuations upon properties of lithium clusters Journal of Chemical Physics. 111: 5091-5101. DOI: 10.1063/1.479765 |
0.396 |
|
| 1999 |
Marx D, Tuckerman ME, Hutter J, Parrinello M. The nature of the hydrated excess proton in water Nature. 397: 601-604. DOI: 10.1038/17579 |
0.78 |
|
| 1999 |
Frank I, Marx D, Parrinello M. First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal The Journal of Physical Chemistry A. 103: 7341-7344. DOI: 10.1021/Jp991238G |
0.621 |
|
| 1999 |
Benoit M, Marx D, Parrinello M. The role of quantum effects and ionic defects in high-density ice Solid State Ionics. 125: 23-29. DOI: 10.1016/S0167-2738(99)00154-X |
0.615 |
|
| 1999 |
Marx D, Tuckerman ME, Martyna GJ. Quantum dynamics via adiabatic ab initio centroid molecular dynamics Computer Physics Communications. 118: 166-184. DOI: 10.1016/S0010-4655(99)00208-8 |
0.607 |
|
| 1998 |
Rousseau R, Marx D. Fluctuations and Bonding in Lithium Clusters Physical Review Letters. 80: 2574-2577. DOI: 10.1103/Physrevlett.80.2574 |
0.327 |
|
| 1998 |
Frank I, Hutter J, Marx D, Parrinello M. Molecular dynamics in low-spin excited states The Journal of Chemical Physics. 108: 4060-4069. DOI: 10.1063/1.475804 |
0.691 |
|
| 1998 |
Benoit M, Marx D, Parrinello M. Tunnelling and zero-point motion in high-pressure ice Nature. 392: 258-261. DOI: 10.1038/32609 |
0.599 |
|
| 1998 |
Biermann S, Hohl D, Marx D. Proton Quantum Effects in High Pressure Hydrogen Journal of Low Temperature Physics. 110: 97-102. DOI: 10.1023/A:1022566818119 |
0.387 |
|
| 1998 |
Benoit M, Marx D, Parrinello M. Quantum effects on phase transitions in high-pressure ice Computational Materials Science. 10: 88-93. DOI: 10.1016/S0927-0256(97)00091-8 |
0.581 |
|
| 1998 |
Biermann S, Hohl D, Marx D. Quantum effects in solid hydrogen at ultra-high pressure Solid State Communications. 108: 337-341. DOI: 10.1016/S0038-1098(98)00388-3 |
0.373 |
|
| 1998 |
Rousseau R, Dietrich G, Krückeberg S, Lützenkirchen K, Marx D, Schweikhard L, Walther C. Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters Chemical Physics Letters. 295: 41-46. DOI: 10.1016/S0009-2614(98)00926-9 |
0.338 |
|
| 1997 |
Tuckerman ME, Marx D, Klein ML, Parrinello M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science (New York, N.Y.). 275: 817-20. PMID 9012345 DOI: 10.1126/Science.275.5301.817 |
0.702 |
|
| 1997 |
Stich I, Marx D, Parrinello M, Terakura K. Proton-Induced Plasticity In Hydrogen Clusters Physical Review Letters. 78: 3669-3672. DOI: 10.1103/Physrevlett.78.3669 |
0.598 |
|
| 1997 |
Štich I, Marx D, Parrinello M, Terakura K. Protonated hydrogen clusters Journal of Chemical Physics. 107: 9482-9492. DOI: 10.1063/1.475245 |
0.625 |
|
| 1997 |
Mohr M, Zipse H, Marx D, Parrinello M. Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory Journal of Physical Chemistry A. 101: 8942-8948. DOI: 10.1021/Jp972344Q |
0.621 |
|
| 1997 |
Marx D, Sprik M, Parrinello M. Ab initio molecular dynamics of ion solvation. The case of Be2+ in water Chemical Physics Letters. 273: 360-366. DOI: 10.1016/S0009-2614(97)00618-0 |
0.621 |
|
| 1997 |
Marx D, Parrinello M. Structure and dynamics of protonated methane: CH 5 + at finite temperatures European Physical Journal D. 41: 253-260. DOI: 10.1007/S004600050320 |
0.603 |
|
| 1996 |
Marx D, Parrinello M. The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C2H3 Science. 271: 179-181. DOI: 10.1126/Science.271.5246.179 |
0.609 |
|
| 1996 |
Tuckerman ME, Marx D, Klein ML, Parrinello M. Efficient and general algorithms for path integral Car–Parrinello molecular dynamics The Journal of Chemical Physics. 104: 5579-5588. DOI: 10.1063/1.471771 |
0.678 |
|
| 1996 |
Frank I, Marx D, Parrinello M. Structure and electronic properties of quinizarin chemisorbed on alumina The Journal of Chemical Physics. 104: 8143-8150. DOI: 10.1063/1.471490 |
0.596 |
|
| 1996 |
Marx D, Parrinello M. Ab Initio Path Integral Molecular Dynamics : Basic Ideas Journal of Chemical Physics. 104: 4077-4082. DOI: 10.1063/1.471221 |
0.612 |
|
| 1996 |
Marx D, Fois ES, Parrinello M. Static and dynamic density functional investigation of hydrated beryllium dications International Journal of Quantum Chemistry. 57: 655-662. DOI: 10.1002/(Sici)1097-461X(1996)57:4<655::Aid-Qua12>3.0.Co;2-# |
0.604 |
|
| 1995 |
Weber H, Marx D, Binder K. Melting transition in two dimensions: A finite-size scaling analysis of bond-orientational order in hard disks. Physical Review B. 51: 14636-14651. PMID 9978399 DOI: 10.1103/Physrevb.51.14636 |
0.461 |
|
| 1995 |
Schneider F, Marx D, Nielaba P. Gibbs-ensemble path-integral Monte Carlo simulations of a mixed quantum-classical fluid Physical Review E. 51: 5162-5165. PMID 9963240 DOI: 10.1103/Physreve.51.5162 |
0.327 |
|
| 1995 |
Marx D, Parrinello M. Structural quantum effects and three-centre two-electron bonding in CH+5 Nature. 375: 216-218. DOI: 10.1038/375216A0 |
0.603 |
|
| 1995 |
Frank I, Marx D, Parrinello M. First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3 Journal of the American Chemical Society. 117: 8037-8038. DOI: 10.1021/Ja00135A031 |
0.499 |
|
| 1995 |
Ermakova E, Solca J, Huber H, Marx D. Many-body and quantum effects in the radial distribution function of liquid neon and argon Chemical Physics Letters. 246: 204-208. DOI: 10.1016/0009-2614(95)01108-L |
0.315 |
|
| 1995 |
Marx D, Hutter J, Parrinello M. Density functional study of small aqueous Be2+ clusters Chemical Physics Letters. 241: 457-462. DOI: 10.1016/0009-2614(95)00643-I |
0.723 |
|
| 1994 |
Marx D, Sengupta S, Nielaba P, Binder K. The phase diagram of a two-dimensional fluid with internal quantum states Journal of Physics: Condensed Matter. 6: A175-A180. DOI: 10.1088/0953-8984/6/23A/025 |
0.479 |
|
| 1994 |
Marx D, Sengupta S, Opitz O, Nielaba P, Binder K. N2monolayers physisorbed on graphite: the herringbone transition revisited Molecular Physics. 83: 31-62. DOI: 10.1080/00268979400101071 |
0.348 |
|
| 1994 |
Marx D, Sengupta S, Nielaba P, Binder K. Monte Carlo investigation of head-tail ordering of CO monolayers on graphite Surface Science. 321: 195-216. DOI: 10.1016/0039-6028(94)90040-X |
0.388 |
|
| 1994 |
Marx D, Parrinello M. Ab initio path-integral molecular dynamics European Physical Journal B. 95: 143-144. DOI: 10.1007/Bf01312185 |
0.632 |
|
| 1993 |
Marx D, Opitz O, Nielaba P, Binder K. Quantum effects on the herringbone ordering of N2 on graphite. Physical Review Letters. 70: 2908-2911. PMID 10053684 DOI: 10.1103/Physrevlett.70.2908 |
0.478 |
|
| 1993 |
Mitus AC, Marx D, Sengupta S, Nielaba P, Patashinskii AZ, Hahn H. Locating liquid-solid transitions in computer simulations based on local structure analysis Journal of Physics: Condensed Matter. 5: 8509-8522. DOI: 10.1088/0953-8984/5/45/003 |
0.338 |
|
| 1993 |
Opitz O, Marx D, Sengupta S, Nielaba P, Binder K. On the order of the herringbone transition of N2 on graphite: a Monte Carlo study Surface Science. 297: L122-L126. DOI: 10.1016/0039-6028(93)90210-B |
0.332 |
|
| 1992 |
MARX D, NIELABA P, BINDER K. ON THE CALCULATION OF THE HEAT CAPACITY IN PATH INTEGRAL MONTE CARLO SIMULATIONS International Journal of Modern Physics C. 3: 337-346. DOI: 10.1142/S0129183192000270 |
0.379 |
|
| 1991 |
Marx D, Nielaba P, Binder K. Phase transitions in two-dimensional fluids with internal quantum states Physical Review Letters. 67: 3124-3127. PMID 10044647 DOI: 10.1103/Physrevlett.67.3124 |
0.463 |
|
| 1989 |
Marx D, Kleinhesselink D, Wolfsberg M. A note on some reported C and N isotope effects Journal of the American Chemical Society. 111: 1493-1494. DOI: 10.1021/Ja00186A053 |
0.573 |
|
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