Dominik Marx
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Dominik Marxchemistry Degrees
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Quantum Chemistry
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Physical Chemistry
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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
Why Is Dominik Marx Influential?
(Suggest an Edit or Addition)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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What Schools Are Affiliated With Dominik Marx?
Dominik Marx is affiliated with the following schools: