D. Marx

发表

Unraveling a chemically enhanced photoswitch: bridged azobenzene.

N. Doltsinis, M. Böckmann, D. Marx, 2010, Angewandte Chemie.

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

M. Parrinello, M. Tuckerman, D. Marx, 2002, Nature.

The nature of the hydrated excess proton in water

M. Parrinello, M. Tuckerman, D. Marx, 1999, Nature.

Pulling monatomic gold wires with single molecules: an Ab initio simulation.

M. Parrinello, D. Marx, D. Krüger, 2002, Physical review letters.

Tunnelling and zero-point motion in high-pressure ice

M. Parrinello, D. Marx, M. Benoit, 1998, Nature.

Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective.

D. Marx, F. Brieuc, Christoph Schran, 2020, The Journal of chemical physics.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium.

Jörg Behler, Dominik Marx, Christoph Schran, 2018, The Journal of chemical physics.

Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.

Dominik Marx, D. Marx, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Nonadiabatic Car-Parrinello molecular dynamics.

N. Doltsinis, D. Marx, 2002, Physical review letters.

Quantum and thermal fluctuation effects on the photoabsorption spectra of clusters.

D. Marx, R. Rousseau, A. Görling, 2004, Physical review letters.

AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS : BASIC IDEAS

M. Parrinello, D. Marx, 1996 .

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.

Amalendu Chandra, Dominik Marx, Mark E Tuckerman, 2010, Chemical reviews.

Ab Initio Molecular Dynamics: Computing properties

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries.

S. D. Ivanov, D. Marx, G. Mathias, 2012, Journal of chemical theory and computation.

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

Michele Parrinello, Mark E. Tuckerman, Michael L. Klein, 1997, Science.

Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules.

M. Ceotto, D. Marx, R. Conte, 2022, Physical review letters.

Supercritical Water is not Hydrogen Bonded

D. Marx, Philipp Schienbein, 2020, Angewandte Chemie.

Supercritical Water is not Hydrogen Bonded

D. Marx, Philipp Schienbein, 2020, Angewandte Chemie.

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.

D. Marx, G. Sadowski, S. Imoto, 2019, Biophysical chemistry.

Aqueous TMAO solutions as seen by theoretical THz spectroscopy: hydrophilic versus hydrophobic water.

D. Marx, H. Forbert, S. Imoto, 2018, Physical chemistry chemical physics : PCCP.

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

D. Marx, S. Imoto, R. Winter, 2016, The Journal of chemical physics.

Editorial of the PCCP themed issue on "Solvation Science".

D. Marx, M. Havenith, M. Muhler, 2015, Physical chemistry chemical physics : PCCP.

Quantum Microsolvation of Protonated Methane with ^{4}He: Large-Amplitude Motion Heavily Influences Bosonic Exchange.

D. Marx, Felix Uhl, 2019, Physical review letters.

Accelerated path integral methods for atomistic simulations at ultra-low temperatures.

Michele Ceriotti, Dominik Marx, D. Marx, 2016, The Journal of chemical physics.

Solvation of molecules in superfluid helium enhances the "interaction induced localization" effect.

Dominik Marx, Harald Forbert, Łukasz Walewski, 2014, The Journal of chemical physics.

Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues.

S. D. Ivanov, D. Marx, Alexander Witt, 2013, Physical chemistry chemical physics : PCCP.

On the Calculation of the Heat Capacity in Path Integral Monte Carlo Simulations

K. Binder, D. Marx, P. Nielaba, 1992 .

Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?

D. Marx, P. Gupta, J. Daru, 2019, The journal of physical chemistry letters.

First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal

M. Parrinello, D. Marx, I. Frank, 1999 .

Nanomechanics of bidentate thiolate ligands on gold surfaces.

D. Marx, J. Ribas-Ariño, Martin E. Zoloff Michoff, 2015, Physical review letters.

Composition, structure, and stability of the rutile TiO 2 (110) surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption

D. Marx, B. Meyer, P. Kowalski, 2009, 0902.0854.

Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field.

T. Head-Gordon, D. Marx, A. Esser, 2017, Physical chemistry chemical physics : PCCP.

Hierarchical Methods for Dynamics in Complex Molecular Systems

Johannes Grotendorst, Gerhard Gompper, Godehard Sutmann, 2012 .

Helium Tagging of Protonated Methane in Messenger Spectroscopy: Does It Interfere with the Fluxionality of CH5 + ?

D. Marx, Felix Uhl, 2018, Angewandte Chemie.

Helium Tagging of Protonated Methane in Messenger Spectroscopy: Does It Interfere with the Fluxionality of CH5 + ?

D. Marx, Felix Uhl, 2018, Angewandte Chemie.

Improving Yield and Rate of Acid-Catalyzed Deconstruction of Lignin by Mechanochemical Activation.

A. L. L. East, D. Marx, Darpan Patel, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

Fluctuations and Bonding in Lithium Clusters

D. Marx, R. Rousseau, 1998 .

Water-Induced Zwitterionization of Glycine: Stabilization Mechanism and Spectral Signatures.

D. Marx, R. Pérez de Tudela, 2016, The journal of physical chemistry letters.

Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond.

K. Kremer, N. Doltsinis, M. Böckmann, 2011, Physical chemistry chemical physics : PCCP.

Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.

K. Kremer, N. Doltsinis, M. Böckmann, 2007, Journal of chemical theory and computation.

Chemistry in nanoconfined water† †Electronic supplementary information (ESI) available: Details on the theory and methods, computational setup, and exhaustive description of the results. See DOI: 10.1039/c6sc04989c Click here for additional data file.

D. Marx, D. Muñoz-Santiburcio, 2017, Chemical science.

On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores

D. Marx, D. Muñoz-Santiburcio, 2016, Nature Communications.

Magnetostructural dynamics of Rieske versus ferredoxin iron-sulfur cofactors.

D. Marx, V. Staemmler, M. E. Ali, 2015, Physical chemistry chemical physics : PCCP.

Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back.

N. Doltsinis, M. Böckmann, D. Marx, 2015, Journal of chemical theory and computation.

The phase diagram of a two-dimensional fluid with internal quantum states

K. Binder, D. Marx, S. Sengupta, 1994 .

Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach

D. Marx, 1994 .

Unclicking the Click: Metal-Assisted Mechanochemical Cycloreversion of Triazoles Is Possible.

D. Marx, P. Dopieralski, M. Krupička, 2017, Angewandte Chemie.

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

D. Marx, A. Chandra, Jan M. L. Martin, 2003, physics/0306154.

QUANTUM MELTING OF ORIENTATIONALLY ORDERED PHYSISORBATES

D. Marx, P. Nielaba, 1995 .

Pressure-dependent electronic structure calculations using integral equation-based solvation models.

H. Kalbitzer, M. Hofmann, D. Marx, 2019, Biophysical chemistry.

The Janus-faced role of external forces in mechanochemical disulfide bond cleavage.

D. Marx, J. Ribas-Ariño, J. Kiss, 2013, Nature chemistry.

Force-transformed free-energy surfaces and trajectory-shooting simulations reveal the mechano-stereochemistry of cyclopropane ring-opening reactions.

D. Marx, J. Ribas-Ariño, P. Dopieralski, 2011, Angewandte Chemie.

Understanding THz spectra of aqueous solutions: glycine in light and heavy water.

D. Marx, H. Forbert, G. Schwaab, 2014, Journal of the American Chemical Society.

Quantum fluctuations driven orientational disordering: A finite-size scaling study

D. Marx, R. Martoňák, P. Nielaba, 1996, cond-mat/9609110.

Advances in Solid State Physics

N. Doltsinis, D. Marx, M. Konopka, 2009 .

Neural network interaction potentials for para-hydrogen with flexible molecules.

D. Marx, F. Brieuc, Christoph Schran, 2022, The Journal of chemical physics.

Density-functional study of the structure and stability of ZnO surfaces

D. Marx, B. Meyer, 2002, cond-mat/0206549.

Solvation-Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase.

D. Marx, Matteo Farnesi Camellone, D. Muñoz-Santiburcio, 2018, Angewandte Chemie.

Molecular understanding of reactivity and selectivity for methanol oxidation at the Au/TiO2 interface.

D. Marx, M. Muhler, Lanying Jin, 2013, Angewandte Chemie.

Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations.

D. Marx, R. Beckmann, F. Brieuc, 2022, Journal of chemical theory and computation.

Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations.

D. Marx, W. Sander, M. Krupička, 2014, The journal of physical chemistry letters.

Generating Excess Protons in Microsolvated Acid Clusters under Ambient Conditions: An Issue of Configurational Entropy versus Internal Energy

D. Marx, R. Pérez de Tudela, 2020, Chemistry.

On the Overwhelming Complexity of Mechanochemical Disulphide Bond Reduction in Alkaline Solution

D. Marx, J. Ribas-Ariño, P. Dopieralski, 2018 .

Density-functional study of Cu atoms, monolayers, films, and coadsorbates on polar ZnO surfaces

D. Marx, B. Meyer, 2003, cond-mat/0303143.

Ideal, defective, and gold-promoted rutile TiO 2 (110) surfaces interacting with CO, H 2 , and H 2 O: Structures, energies, thermodynamics, and dynamics from PBE+U

D. Marx, P. Kowalski, Matteo Farnesi Camellone, 2011 .

Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute-solvent couplings of glycine in water.

D. Marx, P. Gupta, H. Forbert, 2019, Physical chemistry chemical physics : PCCP.

Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water.

D. Marx, H. Forbert, G. Schwaab, 2017, The journal of physical chemistry. B.

A combined infrared photodissociation and theoretical study of the interaction of ethanol with small gold clusters

D. Marx, M. Knickelbein, Geoffrey M. Koretsky and, 2001 .

Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution.

D. Marx, R. Pappalardo, E. Sánchez Marcos, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum effects and orientational ordering in adsorbed layers of linear molecules

D. Marx, S. Sengupta, P. Nielaba, 1994 .

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space

Jian Sun, Dominik Marx, Stefan Funkner, 2010, Proceedings of the National Academy of Sciences.

Hydrogen-Bonding in Liquid Water at Multi-Kilobar Pressures.

D. Marx, S. Imoto, G. Schwaab, 2019, The journal of physical chemistry. B.

Correlations in the Solute-Solvent Dynamics Reach Beyond the First Hydration Shell of Ions.

D. Marx, H. Forbert, G. Schwaab, 2017, The journal of physical chemistry letters.

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water.

D. Marx, G. Mathias, M. Heyden, 2012, The journal of physical chemistry letters.

Internal Electric Field-Induced Formation of Exotic Linear Acetonitrile Chains.

D. Marx, H. Forbert, G. Schwaab, 2022, The journal of physical chemistry letters.

Quantum Induced Bond Centering in Microsolvated HCl: Solvent Separated versus Contact Ion Pairs

Dominik Marx, Harald Forbert, Łukasz Walewski, 2011 .

Aggregation-induced chemical reactions: acid dissociation in growing water clusters.

D. Marx, H. Forbert, Anna Kaczmarek-Kȩdziera, 2011, Journal of the American Chemical Society.

Connecting structure to infrared spectra of molecular and autodissociated HCl--water aggregates.

D. Marx, H. Forbert, M. Masia, 2007, The journal of physical chemistry. A.

Solvation-Enhanced Oxygen Activation at Gold/Titania Nanocatalysts

D. Marx, D. Muñoz-Santiburcio, Niklas Siemer, 2020 .

Theoretical messenger spectroscopy of microsolvated hydronium and Zundel cations.

D. Marx, G. Mathias, M. Baer, 2010, Angewandte Chemie.

Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations.

D. Marx, Padma Kumar P, 2006, Physical chemistry chemical physics : PCCP.

Fast anomalous diffusion of small hydrophobic species in water.

John M. Stubbs, D. Marx, B. Kirchner, 2002, Physical review letters.

FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

Nikos L. Doltsinis, Dominik Marx, N. Doltsinis, 2002 .

Chemistry in nanoconfined water

D. Marx, D. Muñoz-Santiburcio, 2017 .

Probing Local Electrostatics of Glycine in Aqueous Solution by THz Spectroscopy

D. Marx, H. Forbert, G. Schwaab, 2020, Angewandte Chemie.

Prebiotic Chemistry in Nanoconﬁnement

K. Binder, D. Marx, D. Muñoz-Santiburcio, 2016 .

Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds".

D. Marx, 2019, Journal of Physical Chemistry A.

Tagging effects on the mid-infrared spectrum of microsolvated protonated methane† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04040g

D. Marx, H. Forbert, A. Esser, 2017, Chemical science.

Microsolvation-induced quantum localization in protonated methane.

S. D. Ivanov, D. Marx, Alexander Witt, 2013, Physical review letters.

Quantum-induced symmetry breaking explains infrared spectra of CH(5)(+) isotopologues.

S. D. Ivanov, D. Marx, S. Schlemmer, 2010, Nature chemistry.

Microsolvation of protonated methane: structures and energetics of CH5(+)(H2)n.

S. D. Ivanov, D. Marx, H. Forbert, 2008, The journal of physical chemistry. A.

Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.

D. Marx, E. Schreiner, N. N. Nair, 2008, Journal of the American Chemical Society.

Mechanochemical disulfide reduction reveals imprints of noncovalent sulfuroxygen chalcogen bonds in protein-inspired mimics in aqueous solution.

D. Marx, P. Dopieralski, Martin E. Zoloff Michoff, 2020, Physical chemistry chemical physics : PCCP.

Unexpected mechanochemical complexity: distinct reaction mechanisms in disulfide bond reduction in alkaline solution

D. Marx, P. Dopieralski, M. Krupička, 2020 .

Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution.

D. Marx, J. Ribas-Ariño, P. Dopieralski, 2016, Angewandte Chemie.

Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes.

D. Marx, D. Muñoz-Santiburcio, Sergi Ruiz-Barragan, 2019, The journal of physical chemistry letters.

Towards "mechanochemistry": mechanically induced isomerizations of thiolate-gold clusters.

D. Marx, D. Krüger, H. Fuchs, 2003, Angewandte Chemie.

Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark.

J. Behler, D. Marx, H. Forbert, 2022, Physical review letters.

State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak

D. Marx, R. Beckmann, F. Brieuc, 2022, Chemical science.

Herringbone Orientational Transition in Monolayer N2 Adsorbed on Graphite by Density Functional Theory

D. Marx, S. Sengupta, P. Nielaba, 1993 .

First-principles study of CO adsorption on ZnO surfaces

D. Marx, B. Meyer, 2003 .

Conformational dynamics of minimal elastin-like polypeptides: the role of proline revealed by molecular dynamics and nuclear magnetic resonance.

Dominik Marx, Raphael Stoll, Eduard Schreiner, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Nonadiabatic Car-Parrinello Molecular Dynamics Study of the Tautomerism of DNA Bases

N. Doltsinis, D. Marx, H. Langer, 2004 .

Ab Initio Molecular Dynamics: Outlook

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

Reactive path integral quantum simulations of molecules solvated in superfluid helium

Dominik Marx, Lukasz Walewski, Harald Forbert, 2014, Comput. Phys. Commun..

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy.

Dominik Marx, Sergei D Ivanov, S. D. Ivanov, 2009, The Journal of chemical physics.

Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.

D. Marx, M. Shiga, A. Kaczmarek, 2009, The journal of physical chemistry. A.

Glycine on a wet pyrite surface at extreme conditions.

D. Marx, C. Boehme, 2003, Journal of the American Chemical Society.

Restricting Solvation to Two Dimensions: Soft Landing of Microsolvated Ions on Inert Surfaces.

D. Marx, P. Gupta, J. Daru, 2019, The journal of physical chemistry letters.

Torquoselective Mechanochemical Activation of the Staudinger Reaction To Form β-Lactams.

D. Marx, M. I. Menéndez, 2018, The Journal of organic chemistry.

Molecular dynamics in low-spin excited states

M. Parrinello, D. Marx, J. Hutter, 1998 .

Aspects of glycosidic bond formation in aqueous solution: chemical bonding and the role of water.

Dominik Marx, John M. Stubbs, D. Marx, 2005, Chemistry.

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation.

N. Doltsinis, M. Böckmann, D. Marx, 2012, The Journal of chemical physics.

Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solution.

N. Doltsinis, M. Böckmann, D. Marx, 2013, The Journal of chemical physics.

Structural quantum effects and three-centre two-electron bonding in CH+5

M. Parrinello, D. Marx, 1995, Nature.

Should the Woodward-Hoffmann Rules be Applied to Mechanochemical Reactions?

D. Marx, M. Krupička, M. Wollenhaupt, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Covalent mechanochemistry: theoretical concepts and computational tools with applications to molecular nanomechanics.

D. Marx, J. Ribas-Ariño, 2012, Chemical reviews.

Understanding covalent mechanochemistry.

D. Marx, M. Shiga, J. Ribas-Ariño, 2009, Angewandte Chemie.

Mechanochemical transduction of externally applied forces to mechanophores.

D. Marx, M. Shiga, J. Ribas-Ariño, 2010, Journal of the American Chemical Society.

Aggregation-Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid

D. Marx, H. Forbert, G. Schwaab, 2009, Science.

Monte Carlo investigation of head-tail ordering of CO monolayers on graphite

K. Binder, D. Marx, S. Sengupta, 1994 .

An Introduction to Ab Initio Molecular Dynamics Simulations

Dominik Marx, D. Marx, 2006 .

Unfolding a photoswitchable azo-foldamer reveals a non-covalent reaction mechanism.

M. Böckmann, D. Marx, S. Braun, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mechanochemistry of Ring-Opening Reactions: From Cyclopropane in the Gas Phase to Thiotic Acid on Gold in the Liquid Phase

D. Marx, M. Wollenhaupt, M. E. Z. Michoff, 2016 .

Identifying residual structure in intrinsically disordered systems: a 2D IR spectroscopic study of the GVGXPGVG peptide.

J. Lessing, D. Marx, A. Tokmakoff, 2012, Journal of the American Chemical Society.

Diatomic molecules, rotations, and path‐integral Monte Carlo simulations: N2 and H2 on graphite

D. Marx, S. Sengupta, P. Nielaba, 1993 .

Reassigning hydrogen-bond centering in dense ice.

D. Marx, M. Benoit, A. Romero, 2002, Physical review letters.

Quantum corrections to classical time-correlation functions: hydrogen bonding and anharmonic floppy modes.

D. Marx, R. Ramírez, Padma Kumar P, 2004, The Journal of chemical physics.

Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.

D. Marx, E. Schreiner, N. N. Nair, 2011, Journal of the American Chemical Society.

On the Adaptability of the Chemical Reaction of Hairpin Ribozyme to High Pressures.

D. Marx, Narendra Kumar, 2020, The journal of physical chemistry letters.

Deciphering the Self-Cleavage Reaction Mechanism of Hairpin Ribozyme.

D. Marx, Narendra Kumar, 2020, The journal of physical chemistry. B.

How do ribozymes accommodate additional water molecules upon hydrostatic compression deep into the kilobar pressure regime?

D. Marx, Narendra Kumar, 2019, Biophysical chemistry.

Mechanistic role of nucleobases in self-cleavage catalysis of hairpin ribozyme at ambient versus high-pressure conditions.

D. Marx, Narendra Kumar, 2018, Physical chemistry chemical physics : PCCP.

Pressure modulates the self-cleavage step of the hairpin ribozyme

D. Marx, Narendra Kumar, R. Winter, 2017, Nature Communications.

Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells.

D. Marx, H. Forbert, Maciej Śmiechowski, 2015, Physical chemistry chemical physics : PCCP.

Quantum simulation of collective proton tunneling in hexagonal ice crystals.

D. Marx, C. Drechsel-Grau, 2014, Physical review letters.

Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li(+)(aq) and F(-)(aq).

D. Marx, H. Forbert, Maciej Śmiechowski, 2013, The Journal of chemical physics.

Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface.

Dominik Marx, Bernd Meyer, D. Marx, 2010, Physical review letters.

Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost.

D. Marx, R. Tripathi, Jan Noetzel, 2019, Physical chemistry chemical physics : PCCP.

Exceptional isotopic-substitution effect: breakdown of collective proton tunneling in hexagonal ice due to partial deuteration.

D. Marx, C. Drechsel-Grau, 2014, Angewandte Chemie.

Understanding the Infrared Spectrum of Bare CH5+

D. Marx, S. Schlemmer, B. Redlich, 2005, Science.

A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water

F. Neese, D. Marx, E. Bordignon, 2021, Journal of chemical theory and computation.

Glycosidic bond formation in aqueous solution: on the oxocarbenium intermediate.

John M. Stubbs, D. Marx, 2003, Journal of the American Chemical Society.

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water.

D. Marx, Matteo Farnesi Camellone, 2013, The journal of physical chemistry letters.

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations.

N. Doltsinis, D. Marx, E. Marcos, 2008, Journal of chemical theory and computation.

Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations.

N. Doltsinis, D. Marx, R. Pappalardo, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments.

Dominik Marx, D. Marx, R. Pérez de Tudela, 2017, Physical review letters.

Protonated hydrogen clusters

M. Parrinello, D. Marx, K. Terakura, 1997 .

Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamics.

D. Marx, G. Mathias, M. Baer, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+

D. Marx, Z. Vager, L. Knoll, 2003 .

Computational Trends in Solvation and Transport in Liquids - Lecture Notes

G. Gompper, D. Marx, J. Grotendorst, 2015 .

Hydrophobic Solvation in Liquid Water Via Car-Parrinello Molecular Dynamics: Progress and First Results

D. Marx, B. Kirchner, 2002 .

Cover Picture

W. Andreoni, D. Marx, M. Sprik, 2018, Math. Log. Q..

Deciphering High-order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy.

D. Marx, F. Brieuc, Christoph Schran, 2020, Journal of chemical theory and computation.

Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar.

D. Marx, H. Forbert, S. Imoto, 2015, Physical chemistry chemical physics : PCCP.

Path integral simulations of rotors: theory and applications

Martin H. Müser, Dominik Marx, D. Marx, 1999 .

Manifestations of Local Supersolidity of $^{4}$He around a Charged Molecular Impurity

D. Marx, F. Brieuc, Christoph Schran, 2020, 2011.07930.

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground

Jorg Behler, Dominik Marx, Christoph Schran, 2019, Journal of chemical theory and computation.

Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy.

D. Marx, F. Brieuc, Christoph Schran, 2018, Journal of chemical theory and computation.

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms.

D. Marx, G. Jansen, Felix Uhl, 2017, Physical chemistry chemical physics : PCCP.

Adding flexibility to the "particles-on-a-sphere" model for large-amplitude motion: POSflex force field for protonated methane.

D. Marx, Felix Uhl, H. Forbert, 2014, The Journal of chemical physics.

Ordering and Phase Transitions in Adsorbed Monolayers of Diatomic Molecules

D. Marx, H. Wiechert, Horst Wiechert, 2007 .

Stabilization of polar ZnO surfaces: validating microscopic models by using CO as a probe molecule.

D. Marx, B. Meyer, C. Wöll, 2003, Physical review letters.

Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.

D. Marx, E. Schreiner, N. N. Nair, 2009, Journal of the American Chemical Society.

Settling the Long-Standing Debate on the Proton Storage Site of the Prototype Light-Driven Proton Pump Bacteriorhodopsin.

D. Marx, H. Forbert, R. Tripathi, 2019, The journal of physical chemistry. B.

Structure and electronic properties of quinizarin chemisorbed on alumina

M. Parrinello, D. Marx, I. Frank, 1996 .

Water confined between sheets of mackinawite FeS minerals.

D. Marx, C. Wittekindt, 2012, The Journal of chemical physics.

Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores.

D. Marx, D. Muñoz-Santiburcio, 2021, Chemical reviews.

Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes.

D. Marx, Christoph Schran, M. Krupička, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin.

D. Marx, J. Ribas-Ariño, V. Staemmler, 2010, Journal of chemical theory and computation.

Dynamical magnetostructural properties of Anabaena ferredoxin

D. Marx, E. Schreiner, R. Pollet, 2007, Proceedings of the National Academy of Sciences.

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases.

M. Tuckerman, D. Marx, A. Chandra, 2010, The Journal of chemical physics.

Temperature-dependent conformational transitions and hydrogen-bond dynamics of the elastin-like octapeptide GVG(VPGVG): a molecular-dynamics study.

D. Marx, R. Rousseau, E. Schreiner, 2004, Biophysical journal.

Water adsorption on ZnO(1010): from single molecules to partially dissociated monolayers.

D. Marx, B. Meyer, H. Rabaâ, 2006, Physical chemistry chemical physics : PCCP.

Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase.

D. Marx, Theodros Zelleke, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes.

D. Marx, E. Schreiner, R. Pollet, 2008, Journal of chemical theory and computation.

Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.

D. Marx, J. Ribas-Ariño, P. Dopieralski, 2017, Nature chemistry.

Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation.

D. Marx, Johannes Frenzel, Luis Martínez-Suárez, 2014, Physical chemistry chemical physics : PCCP.

Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects.

D. Marx, Philipp Schienbein, 2019, Physical chemistry chemical physics : PCCP.

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.

D. Marx, Philipp Schienbein, 2018, Physical review. E.

Liquid-Vapor Phase Diagram of RPBE-D3 Water: Electronic Properties along the Coexistence Curve and in the Supercritical Phase.

D. Marx, Philipp Schienbein, 2017, The journal of physical chemistry. B.

N2 monolayers physisorbed on graphite: the herringbone transition revisited

K. Binder, D. Marx, S. Sengupta, 1994 .

On the order of the herringbone transition of N2 on graphite: a Monte Carlo study

K. Binder, D. Marx, S. Sengupta, 1993 .

Phase Transitions in Adsorbates with Internal Quantum States

D. Marx, 1993 .

Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study.

D. Marx, A. Veen, B. Meyer, 2009, The Journal of chemical physics.

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

F. Neese, D. Marx, A. Auer, 2020, Molecular Physics.

Glycine at the pyrite-water interface: the role of surface defects.

D. Marx, E. Schreiner, N. N. Nair, 2006, Journal of the American Chemical Society.

Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics

M. Parrinello, D. Marx, D. Krüger, 2001 .

Structure and dynamics of OH-(aq).

M. Tuckerman, D. Marx, A. Chandra, 2006, Accounts of chemical research.

How Can Protons Migrate in Extremely Compressed Liquid Water?

D. Marx, S. Imoto, 2020, Physical review letters.

Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

M. Tuckerman, D. Marx, M E Tuckerman, 2001, Physical review letters.

Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights.

D. Marx, B. Meyer, J. Kiss, 2011, The Journal of chemical physics.

AB Initio Liquids: Simulating Liquids Based on First Principles

D. Marx, 1999 .

Electronic Supplementary Information for Chemistry in Nanoconfined Water

D. Marx, D. Muñoz-Santiburcio, 2017 .

Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts

D. Marx, Johannes Frenzel, Niklas Siemer, 2015 .

Methanol synthesis on ZnO from molecular dynamics

D. Marx, B. Meyer, J. Kiss, 2013 .

Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory

M. Parrinello, D. Marx, H. Zipse, 1997 .

Creating interfaces by stretching the solvent is key to metallic ammonia solutions.

D. Marx, A. Chandra, 2007, Angewandte Chemie.

Atomic-Scale Explanation of O2 Activation at the Au-TiO2 Interface.

D. Marx, W. Lubitz, M. Muhler, 2018, Journal of the American Chemical Society.

A note on some reported C and N isotope effects

D. Marx, M. Wolfsberg, D. Kleinhesselink, 1989 .

Mechanochemistry and thermochemistry are different: stress-induced strengthening of chemical bonds.

D. Marx, H. Fuchs, M. Konopka, 2008, Physical review letters.

Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support

D. Marx, J. Neugebauer, M. Todorova, 2019, The Journal of Physical Chemistry C.

Partial dissociation of water leads to stable superstructures on the surface of zinc oxide.

D. Marx, O. Dulub, B. Meyer, 2004, Angewandte Chemie.

Publisher's Note: Density-functional study of the structure and stability of ZnO surfaces [Phys. Rev. B 67, 035403 (2003)]

D. Marx, B. Meyer, 2003 .

Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means.

N. Doltsinis, D. Marx, M. Konopka, 2010, Physical chemistry chemical physics : PCCP.

Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance.

D. Marx, M. Krupička, 2015, Journal of chemical theory and computation.

Ab initio molecular dynamics of ion solvation. The case of Be2+ in water

M. Parrinello, D. Marx, M. Sprik, 1997 .

Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra

D. Marx, H. Forbert, Jian Sun, 2010 .

Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.

M. Tuckerman, D. Marx, A. Chandra, 2007, Physical review letters.

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

Michele Parrinello, Mark E. Tuckerman, Michael L. Klein, 1996 .

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

Mark E. Tuckerman, Glenn J. Martyna, Dominik Marx, 1999 .

Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution.

D. Marx, R. Pollet, 2007, The Journal of chemical physics.

Throwing Tetrahedral Dice

D. Marx, 2004, Science.

Solvated excess protons in water: quantum effects on the hydration structure

M. Parrinello, M. Tuckerman, D. Marx, 2000 .

Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111).

J. Behler, D. Marx, P. Seema, 2013, Physical chemistry chemical physics : PCCP.

Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures.

D. Marx, S. Imoto, R. Winter, 2016, Angewandte Chemie.

The iron–sulfur core in Rieske proteins is not symmetric

F. Neese, D. Marx, M. Retegan, 2014, JBIC Journal of Biological Inorganic Chemistry.

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets.

D. Marx, G. Jansen, H. Forbert, 2011, Physical chemistry chemical physics : PCCP.

Methanol synthesis on ZnO(0001). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity.

D. Marx, B. Meyer, J. Kiss, 2009, The Journal of chemical physics.

Static and dynamic density functional investigation of hydrated beryllium dications

M. Parrinello, D. Marx, E. Fois, 1996 .

Density functional study of small aqueous Be2+ clusters

M. Parrinello, D. Marx, J. Hutter, 1995 .

Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces.

D. Marx, J. Ribas-Ariño, Martin E. Zoloff Michoff, 2019, Physical review letters.

AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at “Iron-Sulfur World” Prebiotic Conditions

D. Marx, R. Pollet, C. Boehme, 2006, Origins of Life and Evolution of Biospheres.

The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Au n CH 3 OH and Au n CH 3 OH

D. Marx, R. Rousseau, 2000 .

Nanoconfinement effects on water in narrow graphene-based slit pores as revealed by THz spectroscopy.

D. Marx, R. Nair, G. Schwaab, 2022, Physical chemistry chemical physics : PCCP.

Pressure response of the THz spectrum of bulk liquid water revealed by intermolecular instantaneous normal mode analysis.

D. Marx, S. Imoto, 2019, The Journal of chemical physics.

Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment.

Dominik Marx, N. Doltsinis, M. Böckmann, 2010, The journal of physical chemistry. A.

F centers versus dimer vacancies on ZnO surfaces: characterization by STM and STS calculations.

D. Marx, B. Meyer, R. Kováčik, 2007, Angewandte Chemie.

Characterization of Catalyst Surfaces by STM Image Calculations

D. Marx, B. Meyer, R. Kováčik, 2007 .

Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters

D. Marx, R. Rousseau, C. Walther, 1998 .

The role of quantum and thermal fluctuations upon properties of lithium clusters

D. Marx, R. Rousseau, 1999 .

Methanol synthesis on ZnO(0001). II. Structure, energetics, and vibrational signature of reaction intermediates.

D. Marx, B. Meyer, J. Kiss, 2013, The Journal of chemical physics.

Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics.

D. Marx, H. Forbert, Jian Sun, 2010, The Journal of chemical physics.

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water.

Dominik Marx, Sergei D Ivanov, S. D. Ivanov, 2010, The Journal of chemical physics.

Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study.

D. Marx, C. Hättig, S. Tsuru, 2023, Journal of chemical theory and computation.

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated.

S. D. Ivanov, D. Marx, Ian M. Grant, 2015, The Journal of chemical physics.

Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer.

P. Markwick, N. Doltsinis, D. Marx, 2005, The Journal of chemical physics.

Excited-state dynamics and coupled proton-electron transfer of Guanine.

N. Doltsinis, D. Marx, H. Langer, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Solvation of Au+ versus Au0 in aqueous solution: electronic structure governs solvation shell patterns.

D. Marx, Matteo Farnesi Camellone, 2012, Physical chemistry chemical physics : PCCP.

Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects.

D. Marx, C. Drechsel-Grau, 2017, Physical chemistry chemical physics : PCCP.

Revealing the subtle interplay of thermal and quantum fluctuation effects on contact ion pairing in microsolvated HCl.

D. Marx, H. Forbert, Łukasz Walewski, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Advanced Car–Parrinello Techniques: Path Integrals and Nonadiabaticity in Condensed Matter Simulations

D. Marx, 2006 .

The shapes of protons in hydrogen bonds depend on the bond length.

D. Marx, M. Benoit, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

John von Neumann Institute for Computing Time-Dependent Density Functional Theory

N. Doltsinis, D. Marx, 2006 .

Deciphering the Properties of Nanoconfined Aqueous Solutions by Vibrational Sum Frequency Generation Spectroscopy

D. Marx, Sergi Ruiz-Barragan, Banshi Das, 2023, The journal of physical chemistry letters.

Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores.

D. Marx, D. Muñoz-Santiburcio, Sergi Ruiz-Barragan, 2020, Physical chemistry chemical physics : PCCP.

Adsorption of Methanethiolate and Atomic Sulfur at the Cu(111) Surface: A Computational Study

J. Behler, D. Marx, P. Seema, 2013 .

Nanoconfinement effects on hydrated excess protons in layered materials

D. Marx, D. Muñoz-Santiburcio, C. Wittekindt, 2013, Nature Communications.

Ab initio path-integral molecular dynamics

Michele Parrinello, Dominik Marx, M. Parrinello, 1994 .

Local structure analysis of the hard-disk fluid near melting

A. C. Mitus, Dominik Marx, D. Marx, 1997 .

Two-Dimensional Melting Approached via Finite-Size Scaling of Bond-Orientational Order

D. Marx, H. Weber, D. Marx, 1994 .

Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.

D. Tobias, D. Marx, G. Mathias, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structures and spectral signatures of protonated water networks in bacteriorhodopsin

D. Marx, G. Mathias, 2007, Proceedings of the National Academy of Sciences.

Mechanical Activation Drastically Accelerates Amide Bond Hydrolysis, Matching Enzyme Activity.

H. Clausen‐Schaumann, D. Marx, M. Beyer, 2019, Angewandte Chemie.

Phase diagram of a model adsorbate with internal quantum states

D. Marx, 1992 .

Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations.

D. Marx, E. Schreiner, J. Ribas-Ariño, 2010, The journal of physical chemistry. B.

Potential proton-release channels in bacteriorhodopsin.

D. Marx, G. Mathias, M. Baer, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures.

D. Marx, Christoph Schran, 2019, Physical chemistry chemical physics : PCCP.

Acid solvation versus dissociation at “stardust conditions”: Reaction sequence matters

D. Marx, B. Redlich, H. Forbert, 2019, Science Advances.

Modeling protonated water networks in bacteriorhodopsinPresented at the 81st International Bunsen Discussion Meeting on

D. Marx, R. Rousseau, U. Schmitt, 2004 .

Understanding the Mechanocatalytic Conversion of Biomass: A Low-Energy One-Step Reaction Mechanism by Applying Mechanical Force.

Saeed Amirjalayer, D. Marx, H. Fuchs, 2019, Angewandte Chemie.

Understanding the Mechanocatalytic Conversion of Biomass: A Low‐Energy One‐Step Reaction Mechanism by Applying Mechanical Force

Saeed Amirjalayer, D. Marx, H. Fuchs, 2019, Angewandte Chemie.

Deciphering the Impact of Helium Tagging on Flexible Molecules: Probing Microsolvation Effects of Protonated Acetylene by Quantum Configurational Entropy.

D. Marx, R. Topolnicki, Richard Beckmann, 2023, The journal of physical chemistry. A.

CH5+: The Cheshire Cat Smiles

M. Parrinello, D. Marx, 1999, Science.

The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C2H3+

M. Parrinello, D. Marx, 1996, Science.

Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer.

D. Marx, F. Brieuc, Christoph Schran, 2020, The Journal of chemical physics.

Many-body and quantum effects in the radial distribution function of liquid neon and argon

D. Marx, E. Ermakova, H. Huber, 1995 .

Aqueous TMAO solution under high hydrostatic pressure.

D. Marx, H. Forbert, S. Imoto, 2021, Physical chemistry chemical physics : PCCP.

Unveiling Zwitterionization of Glycine in the Microhydration Limit

D. Marx, R. Pérez de Tudela, Laura Durán Caballero, 2021, ACS omega.

Nanoconfinement in Slit Pores Enhances Water Self-Dissociation.

D. Marx, D. Muñoz-Santiburcio, 2017, Physical review letters.

Quantum effects on phase transitions in high-pressure ice

M. Parrinello, D. Marx, M. Benoit, 1998 .

Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.

D. Marx, V. Staemmler, M. E. Ali, 2012, The Journal of chemical physics.

Methanol synthesis on ZnO(0001¯). IV. Reaction mechanisms and electronic structure.

D. Marx, Johannes Frenzel, 2014, The Journal of chemical physics.

Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes

S. D. Ivanov, D. Marx, G. Mathias, 2011 .

Thenatureof thehydrated excessproton inwater

M. Parrinello, M. Tuckerman, D. Marx, 1999 .

Unraveling solvent-mediated reaction pathways leading to regiospecific mechanochemical cleavage of disulfide bonds in peptides.

D. Marx, P. Anjukandi, 2012, Chemistry.

On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores

D. Marx, M. Shiga, J. Ribas-Ariño, 2011 .

Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes.

D. Marx, M. Shiga, J. Ribas-Ariño, 2009, Chemistry.

Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics.

D. Marx, H. Forbert, C. Hölzl, 2021, Physical Chemistry, Chemical Physics - PCCP.

The role of quantum effects and ionic defects in high-density ice

M. Parrinello, D. Marx, M. Benoit, 1999 .

Azobenzene photoswitches in bulk materials.

N. Doltsinis, M. Böckmann, D. Marx, 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

Tuning the reactivity of a Cu/ZnO nanocatalyst via gas phase pressure.

D. Marx, B. Meyer, Johannes Frenzel, 2013, Physical review letters.

Ab Initio Molecular Dynamics: Applications

D. Marx, J. Hutter, 2009 .

Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells.

D. Marx, F. Brieuc, Christoph Schran, 2023, Physical review letters.

Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions

D. Marx, E. Schreiner, C. Boehme, 2005 .

Quantum effects in solid hydrogen at ultra-high pressure

D. Hohl, D. Marx, S. Biermann, 1998 .

Nature and Role of Activated Molecular Oxygen Species at the Gold/Titania Interface in the Selective Oxidation of Alcohols

D. Marx, Matteo Farnesi Camellone, 2014 .

Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation.

D. Marx, R. Rousseau, E. Schreiner, 2006, The journal of physical chemistry. B.

TOPOLOGICAL BIFURCATION ANALYSIS : ELECTRONIC STRUCTURE OF CH5+

Andreas Savin, Dominik Marx, A. Savin, 1997 .

Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.

Dominik Marx, Eduard Schreiner, D. Marx, 2008, Journal of the American Chemical Society.

Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures.

J. Behler, D. Marx, P. Seema, 2015, Physical Review Letters.

Car-Parrinello Density Functional Calculations of the Bond Rupture Process of Thiolate on Gold in AFM Measurements: Progress and First Results

M. Parrinello, D. Marx, D. Krüger, 2001 .

The Effect of Tensile Stress on the Conformational Free Energy Landscape of Disulfide Bonds

D. Marx, J. Ribas-Ariño, P. Dopieralski, 2014, PloS one.

Hierarchical Methods for Dynamics in Complex Molecular Systems

G. Gompper, D. Marx, J. Grotendorst, 2012 .

Magnification of light from many distant quasars by gravitational lenses

M. Parrinello, M. Tuckerman, D. Marx, 2002, Nature.

Proton Quantum Effects in High Pressure Hydrogen

D. Hohl, D. Marx, S. Biermann, 1998 .

Organometallic Nanojunctions Probed by Different Chemistries: Thermo-, Photo-, and Mechano-Chemistry

N. Doltsinis, D. Marx, M. Konopka, 2009 .

Mechanochemistry of Cyclopropane Ring-Opening Reactions

D. Marx, M. Wollenhaupt, Martin Zoloff, 2016 .

Bicanonical ab Initio Molecular Dynamics for Open Systems.

D. Marx, B. Meyer, Johannes Frenzel, 2017, Journal of chemical theory and computation.

Elucidating the Self-cleavage Dynamics of Hairpin Ribozyme by Mode-decomposed Infrared Spectroscopy.

D. Marx, H. Forbert, Jan Noetzel, 2023, The journal of physical chemistry letters.

Mechanistic role of nucleobases in self-cleavage catalysis of hairpin ribozyme at ambient versus high-pressure conditions.

D. Marx, Narendra Kumar, 2018, Physical chemistry chemical physics : PCCP.

Solvation of radical cations in water--reactive or unreactive solvation?

M. Parrinello, D. Marx, H. Zipse, 2000, Chemistry.

The GTPase hGBP1 converts GTP to GMP in two steps via proton shuttle mechanisms† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02045c Click here for additional data file.

D. Marx, R. Tripathi, Rachel Glaves, 2016, Chemical science.

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

D. Marx, J. Hutter, 2009 .

Melting transition in two dimensions: A finite-size scaling analysis of bond-orientational order in hard disks.

Weber, Binder, K. Binder, 1995, Physical review. B, Condensed matter.

D. Marx, D. Muñoz-Santiburcio, 2017, Chemical science.

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground

J. Behler, D. Marx, Christoph Schran, 2019, Journal of chemical theory and computation.

Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solution.

Dominik Marx, Gerald Mathias, Rachel Glaves, 2012, Journal of the American Chemical Society.

Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation.

D. Marx, Johannes Frenzel, Luis Martínez-Suárez, 2014, Physical chemistry chemical physics : PCCP.

Locating liquid-solid transitions in computer simulations based on local structure analysis

D. Marx, S. Sengupta, P. Nielaba, 1993 .

Understanding covalent mechanochemistry.

D. Marx, M. Shiga, J. Ribas-Ariño, 2009, Angewandte Chemie.

Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance.

D. Marx, M. Krupička, 2015, Journal of chemical theory and computation.

Mechanochemical transduction of externally applied forces to mechanophores.

D. Marx, M. Shiga, J. Ribas-Ariño, 2010, Journal of the American Chemical Society.

Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U

D. Marx, P. Kowalski, Matteo Farnesi Camellone, 2011, 1107.0840.

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space

D. Marx, G. Mathias, M. Heyden, 2010, Proceedings of the National Academy of Sciences.

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.

M. Tuckerman, D. Marx, A. Chandra, 2010, Chemical reviews.

Detaching thiolates from copper and gold clusters: which bonds to break?

Martin Konôpka, Dominik Marx, Ivan Stich, 2004, Journal of the American Chemical Society.