Dominik Marx

Dominik Marx's AcademicInfluence.com Rankings

Dominik Marx

Chemistry

#2965

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#3942

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Quantum Chemistry

#36

World Rank

#36

Historical Rank

Physical Chemistry

#374

World Rank

#423

Historical Rank

chemistry Degrees

Dominik Marx

Physics

#5200

World Rank

#6998

Historical Rank

physics Degrees

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Chemistry
Physics

Dominik Marx's Degrees

PhD Theoretical Chemistry University of Vienna
Masters Chemistry University of Vienna
Bachelors Chemistry University of Vienna

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Dominik Marx's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

The nature of the hydrated excess proton in water (1999) (1318)
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution (2002) (720)
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations. (2006) (679)
Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (2009) (636)
On the Quantum Nature of the Shared Proton in Hydrogen Bonds (1997) (539)
Density-functional study of the structure and stability of ZnO surfaces (2002) (534)
Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton. (2010) (376)
AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS : BASIC IDEAS (1996) (361)
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space (2010) (348)
Tunnelling and zero-point motion in high-pressure ice (1998) (324)
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics (1996) (269)
Covalent mechanochemistry: theoretical concepts and computational tools with applications to molecular nanomechanics. (2012) (262)
Quantum corrections to classical time-correlation functions: hydrogen bonding and anharmonic floppy modes. (2004) (250)
Partial dissociation of water leads to stable superstructures on the surface of zinc oxide. (2004) (225)
Structure and dynamics of OH-(aq). (2006) (224)
Molecular dynamics in low-spin excited states (1998) (213)
Understanding covalent mechanochemistry. (2009) (204)
Nonadiabatic Car-Parrinello molecular dynamics. (2002) (186)
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy. (2009) (179)
Ab initio path-integral molecular dynamics (1994) (178)
Composition, structure, and stability of the rutile TiO 2 (110) surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption (2009) (176)
Aggregation-Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid (2009) (170)
Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface. (2010) (158)
Stabilization of polar ZnO surfaces: validating microscopic models by using CO as a probe molecule. (2003) (157)
Understanding the Infrared Spectrum of Bare CH5+ (2005) (144)
Structural quantum effects and three-centre two-electron bonding in CH+5 (1995) (139)
Pulling monatomic gold wires with single molecules: an Ab initio simulation. (2002) (135)
Water adsorption on ZnO(1010): from single molecules to partially dissociated monolayers. (2006) (132)
Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions. (2007) (131)
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia (2003) (130)
Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds. (2001) (124)
Structures and spectral signatures of protonated water networks in bacteriorhodopsin (2007) (124)
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water (1997) (115)
FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS (2002) (112)
Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics (2001) (112)
Quantum dynamics via adiabatic ab initio centroid molecular dynamics (1999) (106)
Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment. (2010) (105)
Advances in Solid State Physics (2009) (97)
Path integral simulations of rotors: theory and applications (1999) (89)
Mechanochemical transduction of externally applied forces to mechanophores. (2010) (88)
Glycine at the pyrite-water interface: the role of surface defects. (2006) (86)
The Janus-faced role of external forces in mechanochemical disulfide bond cleavage. (2013) (82)
Reassigning hydrogen-bond centering in dense ice. (2002) (82)
Solvated excess protons in water: quantum effects on the hydration structure (2000) (76)
Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra. (2004) (74)
Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts (2015) (74)
The shapes of protons in hydrogen bonds depend on the bond length. (2005) (74)
Understanding THz spectra of aqueous solutions: glycine in light and heavy water. (2014) (73)
Unraveling a chemically enhanced photoswitch: bridged azobenzene. (2010) (72)
The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C2H3+ (1996) (72)
Density-functional study of Cu atoms, monolayers, films, and coadsorbates on polar ZnO surfaces (2003) (70)
CH5+: The Cheshire Cat Smiles (1999) (69)
Temperature-dependent conformational transitions and hydrogen-bond dynamics of the elastin-like octapeptide GVG(VPGVG): a molecular-dynamics study. (2004) (68)
Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures. (2016) (68)
Quantum-induced symmetry breaking explains infrared spectra of CH(5)(+) isotopologues. (2010) (66)
TOPOLOGICAL BIFURCATION ANALYSIS : ELECTRONIC STRUCTURE OF CH5+ (1997) (65)
A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases. (2010) (64)
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground (2019) (64)
Azobenzene photoswitches in bulk materials. (2008) (62)
Molecular understanding of reactivity and selectivity for methanol oxidation at the Au/TiO2 interface. (2013) (62)
Mechanochemistry and thermochemistry are different: stress-induced strengthening of chemical bonds. (2008) (61)
Detaching thiolates from copper and gold clusters: which bonds to break? (2004) (60)
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water. (2010) (58)
Nanoconfinement effects on hydrated excess protons in layered materials (2013) (56)
Towards "mechanochemistry": mechanically induced isomerizations of thiolate-gold clusters. (2003) (56)
Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means. (2010) (55)
Correlations in the Solute-Solvent Dynamics Reach Beyond the First Hydration Shell of Ions. (2017) (55)
Folding and unfolding of an elastinlike oligopeptide: "inverse temperature transition," reentrance, and hydrogen-bond dynamics. (2004) (55)
Identifying residual structure in intrinsically disordered systems: a 2D IR spectroscopic study of the GVGXPGVG peptide. (2012) (54)
Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media. (2008) (54)
Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics. (2010) (53)
Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar. (2015) (51)
Quantum and thermal fluctuation effects on the photoabsorption spectra of clusters. (2004) (51)
Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations. (2006) (51)
Aggregation-induced chemical reactions: acid dissociation in growing water clusters. (2011) (51)
Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation. (2008) (50)
Ab Initio Molecular Dynamics: Applications (2009) (49)
On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores (2011) (49)
Excited-state dynamics and coupled proton-electron transfer of Guanine. (2005) (49)
Protonated hydrogen clusters (1997) (48)
Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides. (2011) (48)
Connecting structure to infrared spectra of molecular and autodissociated HCl--water aggregates. (2007) (48)
Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution. (2017) (48)
Glycine on a wet pyrite surface at extreme conditions. (2003) (48)
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. (2011) (47)
Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes. (2009) (47)
Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations. (2008) (47)
Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation. (2012) (46)
Atomic-Scale Explanation of O2 Activation at the Au-TiO2 Interface. (2018) (46)
Quantum simulation of collective proton tunneling in hexagonal ice crystals. (2014) (46)
Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics. (2009) (46)
F centers versus dimer vacancies on ZnO surfaces: characterization by STM and STS calculations. (2007) (45)
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 (2011) (45)
Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. (2007) (45)
Fast anomalous diffusion of small hydrophobic species in water. (2002) (45)
First-principles study of CO adsorption on ZnO surfaces (2003) (44)
Throwing Tetrahedral Dice (2004) (44)
The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Au n CH 3 OH and Au n CH 3 OH (2000) (42)
Nanoconfinement in Slit Pores Enhances Water Self-Dissociation. (2017) (42)
Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores. (2021) (42)
Force-transformed free-energy surfaces and trajectory-shooting simulations reveal the mechano-stereochemistry of cyclopropane ring-opening reactions. (2011) (41)
Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water. (2012) (39)
Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues. (2013) (39)
Modeling protonated water networks in bacteriorhodopsinPresented at the 81st International Bunsen Discussion Meeting on (2004) (39)
Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures. (2016) (39)
Methanol synthesis on ZnO(0001). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity. (2009) (39)
Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study. (2009) (38)
Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries. (2012) (38)
Covalent Mechanochemistry: Theoretical Concepts and Computational Tools with Applications to Molecular Nanomechanics (2012) (37)
Theoretical messenger spectroscopy of microsolvated hydronium and Zundel cations. (2010) (37)
Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells. (2015) (37)
Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes. (2019) (36)
Conformational dynamics of minimal elastin-like polypeptides: the role of proline revealed by molecular dynamics and nuclear magnetic resonance. (2008) (35)
Local structure analysis of the hard-disk fluid near melting (1997) (35)
Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters (1998) (34)
Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis. (2009) (34)
Spectral signatures of the pentagonal water cluster in bacteriorhodopsin. (2008) (33)
Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated. (2015) (33)
On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores (2016) (33)
Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solution. (2012) (33)
High resolution spectroscopy of HCl-water clusters: IR bands of undissociated and dissociated clusters revisited. (2013) (33)
Many-body and quantum effects in the radial distribution function of liquid neon and argon (1995) (32)
Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution. (2007) (32)
Mechanical Activation Drastically Accelerates Amide Bond Hydrolysis, Matching Enzyme Activity. (2019) (32)
Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer. (2005) (32)
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. (2017) (32)
Optical, mechanical, and opto-mechanical switching of anchored dithioazobenzene bridges. (2009) (31)
On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water. (2013) (31)
Density functional study of small aqueous Be2+ clusters (1995) (30)
Quantum Induced Bond Centering in Microsolvated HCl: Solvent Separated versus Contact Ion Pairs (2011) (30)
PROTON-INDUCED PLASTICITY IN HYDROGEN CLUSTERS (1997) (30)
Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights. (2011) (29)
Chemistry in nanoconfined water (2017) (29)
High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium. (2018) (29)
Water confined between sheets of mackinawite FeS minerals. (2012) (29)
Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation. (2006) (29)
Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations. (2008) (29)
The role of quantum effects and ionic defects in high-density ice (1999) (29)
AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at “Iron-Sulfur World” Prebiotic Conditions (2006) (28)
Quantum effects in solid hydrogen at ultra-high pressure (1998) (28)
Should the Woodward-Hoffmann Rules be Applied to Mechanochemical Reactions? (2015) (27)
Protons in concert (2015) (27)
Nature and Role of Activated Molecular Oxygen Species at the Gold/Titania Interface in the Selective Oxidation of Alcohols (2014) (27)
Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes. (2008) (27)
Water-Induced Zwitterionization of Glycine: Stabilization Mechanism and Spectral Signatures. (2016) (27)
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. (2018) (26)
Dynamical magnetostructural properties of Anabaena ferredoxin (2007) (26)
Glycosidic bond formation in aqueous solution: on the oxocarbenium intermediate. (2003) (25)
Reactive path integral quantum simulations of molecules solvated in superfluid helium (2014) (25)
Diatomic molecules, rotations, and path‐integral Monte Carlo simulations: N2 and H2 on graphite (1993) (25)
Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li(+)(aq) and F(-)(aq). (2013) (25)
Calculation of the permanent of a sparse positive matrix (2003) (24)
The role of quantum and thermal fluctuations upon properties of lithium clusters (1999) (24)
Two-Dimensional Melting Approached via Finite-Size Scaling of Bond-Orientational Order (1994) (24)
Ordering and Phase Transitions in Adsorbed Monolayers of Diatomic Molecules (2007) (23)
Liquid-Vapor Phase Diagram of RPBE-D3 Water: Electronic Properties along the Coexistence Curve and in the Supercritical Phase. (2017) (23)
Exceptional isotopic-substitution effect: breakdown of collective proton tunneling in hexagonal ice due to partial deuteration. (2014) (23)
Aspects of glycosidic bond formation in aqueous solution: chemical bonding and the role of water. (2005) (23)
Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory (1997) (23)
Accelerated path integral methods for atomistic simulations at ultra-low temperatures. (2016) (23)
Molecular Mechanochemistry Understood at the Nanoscale: Thiolate Interfaces and Junctions with Copper Surfaces and Clusters (2009) (23)
Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+ (2003) (22)
Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamics. (2011) (21)
Fluctuations and Bonding in Lithium Clusters (1998) (21)
Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanisms. (2011) (21)
Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects. (2017) (21)
Electronic origin of disorder and diffusion at a molecule-metal interface: self-assembled monolayers of CH3S on Cu111. (2005) (20)
Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back. (2015) (20)
Revealing the subtle interplay of thermal and quantum fluctuation effects on contact ion pairing in microsolvated HCl. (2013) (20)
Tuning the reactivity of a Cu/ZnO nanocatalyst via gas phase pressure. (2013) (20)
Ab Initio Molecular Dynamics: Computing properties (2009) (19)
Solvation-Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase. (2018) (19)
Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin. (2010) (19)
Creating interfaces by stretching the solvent is key to metallic ammonia solutions. (2007) (19)
Pressure modulates the self-cleavage step of the hairpin ribozyme (2017) (19)
Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution. (2009) (19)
Publisher's Note: Density-functional study of the structure and stability of ZnO surfaces [Phys. Rev. B 67, 035403 (2003)] (2003) (19)
Proton Quantum Effects in High Pressure Hydrogen (1998) (18)
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. (2016) (18)
Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solution. (2013) (18)
Unclicking the Click: Metal-Assisted Mechanochemical Cycloreversion of Triazoles Is Possible. (2017) (18)
Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy. (2018) (18)
Correlated Particle Motion and THz Spectral Response of Supercritical Water. (2016) (17)
Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation. (2014) (17)
Quantum effects on phase transitions in high-pressure ice (1998) (17)
Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution. (2016) (17)
Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water. (2017) (17)
Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective. (2020) (16)
Locating liquid-solid transitions in computer simulations based on local structure analysis (1993) (16)
Structure and dynamics of protonated methane: CH5+ at finite temperatures (1997) (16)
Microsolvation-induced quantum localization in protonated methane. (2013) (16)
Methanol synthesis on ZnO(0001). II. Structure, energetics, and vibrational signature of reaction intermediates. (2013) (16)
Acid solvation versus dissociation at “stardust conditions”: Reaction sequence matters (2019) (16)
Methanol synthesis on ZnO(0001¯). IV. Reaction mechanisms and electronic structure. (2014) (16)
Static and dynamic density functional investigation of hydrated beryllium dications (1996) (16)
Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations. (2014) (15)
Settling the Long-Standing Debate on the Proton Storage Site of the Prototype Light-Driven Proton Pump Bacteriorhodopsin. (2019) (15)
Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor. (2012) (15)
Hierarchical Methods for Dynamics in Complex Molecular Systems (2012) (15)
The Effect of Tensile Stress on the Conformational Free Energy Landscape of Disulfide Bonds (2014) (15)
Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations. (2010) (15)
Potential proton-release channels in bacteriorhodopsin. (2008) (15)
Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. (2017) (15)
Structure and electronic properties of quinizarin chemisorbed on alumina (1996) (14)
Understanding the Mechanocatalytic Conversion of Biomass: A Low-Energy One-Step Reaction Mechanism by Applying Mechanical Force. (2019) (14)
Aqueous TMAO solutions as seen by theoretical THz spectroscopy: hydrophilic versus hydrophobic water. (2018) (14)
On the Calculation of the Heat Capacity in Path Integral Monte Carlo Simulations (1992) (14)
Supercritical Water is not Hydrogen Bonded (2020) (14)
Advanced Car–Parrinello Techniques: Path Integrals and Nonadiabaticity in Condensed Matter Simulations (2006) (14)
Methanol synthesis on ZnO from molecular dynamics (2013) (14)
Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets. (2011) (13)
Adsorption of Methanethiolate and Atomic Sulfur at the Cu(111) Surface: A Computational Study (2013) (13)
Monte Carlo investigation of head-tail ordering of CO monolayers on graphite (1994) (13)
Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance. (2015) (13)
Adding flexibility to the "particles-on-a-sphere" model for large-amplitude motion: POSflex force field for protonated methane. (2014) (13)
Solvation of molecules in superfluid helium enhances the "interaction induced localization" effect. (2014) (12)
Editorial of the PCCP themed issue on "Solvation Science". (2015) (12)
QUANTUM MELTING OF ORIENTATIONALLY ORDERED PHYSISORBATES (1995) (12)
Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects. (2019) (12)
On the order of the herringbone transition of N2 on graphite: a Monte Carlo study (1993) (12)
First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3 (1995) (12)
Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer. (2020) (12)
Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores. (2020) (11)
Microsolvation of protonated methane: structures and energetics of CH5(+)(H2)n. (2008) (11)
Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111). (2013) (11)
Solvation of Au+ versus Au0 in aqueous solution: electronic structure governs solvation shell patterns. (2012) (11)
N2 monolayers physisorbed on graphite: the herringbone transition revisited (1994) (10)
Solvation of radical cations in water--reactive or unreactive solvation? (2000) (10)
A combined infrared photodissociation and theoretical study of the interaction of ethanol with small gold clusters (2001) (10)
Pressure-dependent electronic structure calculations using integral equation-based solvation models. (2019) (10)
Bicanonical ab Initio Molecular Dynamics for Open Systems. (2017) (10)
Hydrogen-Bonding in Liquid Water at Multi-Kilobar Pressures. (2019) (9)
Helium Tagging of Protonated Methane in Messenger Spectroscopy: Does It Interfere with the Fluxionality of CH5 + ? (2018) (9)
Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments. (2017) (9)
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support (2019) (9)
Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes. (2018) (9)
Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase. (2017) (9)
Pressure response of the THz spectrum of bulk liquid water revealed by intermolecular instantaneous normal mode analysis. (2019) (9)
Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach (1994) (9)
Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes (2011) (8)
Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures. (2015) (8)
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 (2020) (8)
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. (2019) (8)
Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost. (2019) (8)
Tagging effects on the mid-infrared spectrum of microsolvated protonated methane† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04040g (2017) (8)
Density Functional Theory of Magnetization-Driven Phase Transitions in Fluids with Internal Quantum States (1992) (8)
Unfolding a photoswitchable azo-foldamer reveals a non-covalent reaction mechanism. (2012) (8)
Structure and Dynamics of NaCl in Methanol. A Molecular Dynamics Study (1991) (8)
Phase diagram of a model adsorbate with internal quantum states (1992) (8)
Probing Local Electrostatics of Glycine in Aqueous Solution by THz Spectroscopy (2020) (8)
First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal (1999) (8)
Organometallic Nanojunctions Probed by Different Chemistries: Thermo-, Photo-, and Mechano-Chemistry (2009) (7)
Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties? (2019) (7)
An Introduction to Ab Initio Molecular Dynamics Simulations (2006) (7)
Nanomechanics of bidentate thiolate ligands on gold surfaces. (2015) (7)
Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute-solvent couplings of glycine in water. (2019) (7)
Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms. (2017) (7)
Quantum fluctuations driven orientational disordering: A finite-size scaling study (1996) (7)
Interaction-induced localisation of protons in hydrogen bonds at superfluid helium temperatures (2013) (7)
P 1 converts GTP to GMP in two steps via proton shuttle mechanisms † (2016) (6)
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations. (2022) (6)
Molecular structure calculations via path integral simulations: Estimating finite-discretization errors (2000) (6)
Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures. (2019) (6)
Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark. (2022) (6)
Computational Trends in Solvation and Transport in Liquids - Lecture Notes (2015) (6)
Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology. (2005) (6)
Magnetostructural dynamics of Rieske versus ferredoxin iron-sulfur cofactors. (2015) (5)
Herringbone Orientational Transition in Monolayer N2 Adsorbed on Graphite by Density Functional Theory (1993) (5)
A note on some reported C and N isotope effects (1989) (5)
How do ribozymes accommodate additional water molecules upon hydrostatic compression deep into the kilobar pressure regime? (2019) (5)
Solvation-Enhanced Oxygen Activation at Gold/Titania Nanocatalysts (2020) (5)
Ab Initio Molecular Dynamics: Preface (2009) (4)
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 (2021) (4)
Deciphering the Self-Cleavage Reaction Mechanism of Hairpin Ribozyme. (2020) (4)
Quantum effects and orientational ordering in adsorbed layers of linear molecules (1994) (4)
Quantum Microsolvation of Protonated Methane with ^{4}He: Large-Amplitude Motion Heavily Influences Bosonic Exchange. (2019) (4)
Torquoselective Mechanochemical Activation of the Staudinger Reaction To Form β-Lactams. (2018) (4)
The iron–sulfur core in Rieske proteins is not symmetric (2014) (4)
Mechanistic role of nucleobases in self-cleavage catalysis of hairpin ribozyme at ambient versus high-pressure conditions. (2018) (3)
Theoretical Chemistry in the 21st Century: The Virtual Lab (2003) (3)
AB Initio Liquids: Simulating Liquids Based on First Principles (1999) (3)
Improving Yield and Rate of Acid-Catalyzed Deconstruction of Lignin by Mechanochemical Activation. (2020) (3)
Proton transfer in ice (1998) (3)
On the Adaptability of the Chemical Reaction of Hairpin Ribozyme to High Pressures. (2020) (2)
COMMENT ON : ONE-STAGE CONTINUOUS MELTING TRANSITION IN TWO DIMENSIONS. AUTHORS' REPLY (1997) (2)
State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak (2022) (2)
Generating Excess Protons in Microsolvated Acid Clusters under Ambient Conditions: An Issue of Configurational Entropy versus Internal Energy (2020) (2)
Ab Initio Molecular Dynamics: Getting started: unifying MD and electronic structure (2009) (2)
Azobenzene-Metal Junction as a Mechanically and Opto-Mechanically Driven Switch (2008) (2)
Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules. (2022) (2)
Deciphering High-order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy. (2020) (2)
Restricting Solvation to Two Dimensions: Soft Landing of Microsolvated Ions on Inert Surfaces. (2019) (2)
Studying Solvation of Small Biomolecules via Molecular Dynamics using a Polarizable Force Field (2017) (1)
Inside Cover: Solvation‐Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase (Angew. Chem. Int. Ed. 13/2018) (2018) (1)
How Can Protons Migrate in Extremely Compressed Liquid Water? (2020) (1)
Aqueous TMAO solution under high hydrostatic pressure. (2021) (1)
Understanding the Mechanocatalytic Conversion of Biomass: A Low‐Energy One‐Step Reaction Mechanism by Applying Mechanical Force (2019) (1)
Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds". (2019) (1)
Cover Picture: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology (ChemPhysChem 9/2005) (2005) (1)
Internal Electric Field-Induced Formation of Exotic Linear Acetonitrile Chains. (2022) (1)
Unveiling Zwitterionization of Glycine in the Microhydration Limit (2021) (1)
Ab Initio Molecular Dynamics: From materials to biomolecules (2009) (1)
Structure and dynamics of protonated methane : CH + 5 at finite temperatures (1)
Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra (2010) (1)
Characterization of Catalyst Surfaces by STM Image Calculations (2007) (1)
Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces. (2019) (1)
Nanoconfinement effects on water in narrow graphene-based slit pores as revealed by THz spectroscopy. (2022) (1)
Solvation of Small Gold Clusters in Supercritical Water (2022) (1)
Ab Initio Path Integral Simulations of Floppy Molecular Systems (2010) (1)
Ab Initio Molecular Dynamics: Setting the stage: why ab initio molecular dynamics? (2009) (1)
Structure, Bonding, and Dynamics of Alkanethylhiolates on Copper and Gold Clusters and Surfaces (2005) (0)
Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics. (2021) (0)
Chemistry. Throwing tetrahedral dice. (2004) (0)
Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U (2011) (0)
Deciphering the Properties of Nanoconfined Aqueous Solutions by Vibrational Sum Frequency Generation Spectroscopy (2023) (0)
Mechanically induced cis to trans reisomerization of azobenzene (2007) (0)
Supplementary Information for Quantum – induced symmetry breaking explains IR spectra of CH + 5 isotopologues (2010) (0)
Cover Picture (2018) (0)
Ab Initio Molecular Dynamics: Implementation: using the plane wave basis set (2009) (0)
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)]. (2017) (0)
Manifestations of Local Supersolidity of $^{4}$He around a Charged Molecular Impurity (2020) (0)
Are mechanochemistry and thermal chemistry equal?: probing by nanonewton forces. (2006) (0)
Titelbild: Supercritical Water is not Hydrogen Bonded (Angew. Chem. 42/2020) (2020) (0)
ocon fi ned water † (2017) (0)
Path Integral Molecular Dynamics Simulations of High Pressure Hydrogen (2000) (0)
Prebiotic Chemistry in Nanoconﬁnement (2016) (0)
Publisher’s Note: “Methanol synthesis on ZnO(0001¯). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity” [J. Chem. Phys. 130, 184706 (2009)] (2009) (0)
Ab Initio Molecular Dynamics: Outlook (2009) (0)
Ab Initio Molecular Dynamics: Atoms with plane waves: accurate pseudopotentials (2009) (0)
Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions (2005) (0)
Supporting Information : Understanding Covalent Mechanochemistry (2009) (0)
Extrapolation in an implicit many-body expansion: Protonated water neural network potential applied to the extended Zundel cation (2020) (0)
Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells. (2023) (0)
Deciphering the Impact of Helium Tagging on Flexible Molecules: Probing Microsolvation Effects of Protonated Acetylene by Quantum Configurational Entropy. (2023) (0)
Cover Picture: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (ChemPhysChem 9/2006) (2006) (0)
Editorial (2013) (0)
Mechanochemistry of Cyclopropane Ring-Opening Reactions (2016) (0)
Mechanochemistry of Ring-Opening Reactions: From Cyclopropane in the Gas Phase to Thiotic Acid on Gold in the Liquid Phase (2016) (0)
Mechanochemical disulfide reduction reveals imprints of noncovalent sulfuroxygen chalcogen bonds in protein-inspired mimics in aqueous solution. (2020) (0)
Cover Picture: Towards a Quantitative Understanding of Protein Hydration and Volumetric Properties / Intrinsic Volumetric Properties of Trialanine Isomers in Aqueous Solution / Temperature and Concentration Effects on the Solvophobic Solvation of Methane (2008) (0)
DETERMINATION OF THE ISOTOPIC EQUILIBRIUM CONSTANT OF WATER-SELENIUM HYDRIDE (1958) (0)
Cover Picture: Should the Woodward–Hoffmann Rules be Applied to Mechanochemical Reactions? (ChemPhysChem 8/2015) (2015) (0)
Cover Picture: Optical, Mechanical, and Opto‐Mechanical Switching of Anchored Dithioazobenzene Bridges (ChemPhysChem 2/2010) (2010) (0)
29p-G-12 Proton Induced Plasiticity in Hydrogen Clusters (1997) (0)
O 36 . 2 Tue 18 : 30 P 4 Oxidation of Ruthenium Surfaces — ∙ (2011) (0)
Ab Initio Molecular Dynamics: Beyond norm-conserving pseudopotentials (2009) (0)
Mode Speciﬁc THz Spectra of Solvated Amino Acids using the AMOEBA Polarizable Force Field (2017) (0)
The phase diagram of a two-dimensional fluid with internal quantum states (1994) (0)
Quantum Solvation of Reactive Species Enabled by Neural Networks (2021) (0)
Car-Parrinello Density Functional Calculations of the Bond Rupture Process of Thiolate on Gold in AFM Measurements: Progress and First Results (2001) (0)
Modeling protonated water networks in bacteriorhodopsiny (2004) (0)
Electronic Supplementary Information for Chemistry in Nanoconfined Water (2017) (0)
Ab Initio Molecular Dynamics: Beyond standard ab initio molecular dynamics (2009) (0)
Ab Initio Molecular Dynamics: Bibliography (2009) (0)
STRUCTURE AND DYNAMICS OF HHe3+: THE EMERGENCE OF LARGE-SCALE NUCLEAR DELOCALIZATION (2022) (0)
Phase Transitions in Adsorbates with Internal Quantum States (1993) (0)
Thenatureof thehydrated excessproton inwater (1999) (0)
Neural network interaction potentials for para-hydrogen with flexible molecules. (2022) (0)
Thiolates on copper surfaces: equilibrium, dynamical, and stress-induced properties (2003) (0)
Unexpected mechanochemical complexity: distinct reaction mechanisms in disulfide bond reduction in alkaline solution (2020) (0)
Ab Initio Molecular Dynamics: Properties from ab initio simulations (2009) (0)
Werner Kutzelnigg (1933 – 2019) (2020) (0)
Innentitelbild: Solvation-Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase (Angew. Chem. 13/2018) (2018) (0)
Retrospective of International Jülich CECAM School on Computational Trends in Solvation and Transport in Liquids (2015) (0)
Azobenzene optical switch controlled by external force (2007) (0)
The iron–sulfur core in Rieske proteins is not symmetric (2014) (0)
Retraction: Unraveling solvent-mediated reaction pathways leading to regiospecific mechanochemical cleavage of disulfide bonds in peptides. (2012) (0)
Cover Picture: Towards “Mechanochemistry”: Mechanically Induced Isomerizations of Thiolate–Gold Clusters (Angew. Chem. Int. Ed. 20/2003) (2003) (0)
John von Neumann Institute for Computing Time-Dependent Density Functional Theory (2006) (0)
Hydrophobic Solvation in Liquid Water Via Car-Parrinello Molecular Dynamics: Progress and First Results (2002) (0)
Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study. (2023) (0)
Aggregation‐Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid. (2009) (0)
Helium Tagging of Protonated Methane in Messenger Spectroscopy: Does It Interfere with the Fluxionality of CH5 + ? (2018) (0)
Nonadiabatic Car-Parrinello Molecular Dynamics Study of the Tautomerism of DNA Bases (2004) (0)
Unraveling solvent-mediated reaction pathways leading to regiospecific mechanochemical cleavage of disulfide bonds in peptides. (2012) (0)
On the Overwhelming Complexity of Mechanochemical Disulphide Bond Reduction in Alkaline Solution (2018) (0)
Cover Picture: Supercritical Water is not Hydrogen Bonded (Angew. Chem. Int. Ed. 42/2020) (2020) (0)
Nuclear quantum effects in bacteriorhodopsin (2012) (0)

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