Markus Meuwly

Q: What Schools Are Affiliated With Markus Meuwly

Markus Meuwly is affiliated with the following schools: Brown University, ETH Zurich, Durham University, University of Basel, University of Bern, University of Geneva, University of Zurich

Markus Meuwly's AcademicInfluence.com Rankings

Markus Meuwly

Physics

#7802

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#9858

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Physics

Markus Meuwly's Degrees

PhD Physics ETH Zurich
Masters Physics University of Zurich
Bachelors Physics University of Zurich

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Markus Meuwly'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

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. (2019) (404)
Allosteric Control of Cyclic di-GMP Signaling* (2006) (304)
Study of the insulin dimerization: Binding free energy calculations and per‐residue free energy decomposition (2005) (197)
Charge migration and charge transfer in molecular systems (2017) (124)
Morphing ab initio potentials: A systematic study of Ne–HF (1999) (122)
NO rebinding to myoglobin: a reactive molecular dynamics study. (2002) (91)
Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin. (2003) (89)
CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function. (2004) (86)
Size Effects in Cluster Infrared Spectra: the .nu.1 Band of Arn-HCO+ (n = 1-13) (1995) (85)
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. (2017) (79)
Collisional excitation rate coefficients of N2H+ by He (2005) (76)
The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin. (2008) (74)
Machine Learning for Chemical Reactions. (2021) (72)
Double proton transfer in the isolated and DNA-embedded guanine-cytosine base pair. (2004) (72)
A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. (2018) (69)
Exploring copper(I)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation. (2012) (67)
A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer. (2004) (67)
Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces. (2008) (66)
Theoretical and computational chemistry. (2010) (65)
A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexes. (2004) (65)
Simulation of proton transfer along ammonia wires: An “ab initio” and semiempirical density functional comparison of potentials and classical molecular dynamics (2002) (62)
Multisurface Adiabatic Reactive Molecular Dynamics. (2014) (62)
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence (2012) (60)
Studying reactive processes with classical dynamics: rebinding dynamics in MbNO. (2006) (60)
Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes. (2007) (59)
2D IR spectra of cyanide in water investigated by molecular dynamics simulations. (2013) (55)
Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer (2006) (54)
Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications (2010) (54)
Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. (2013) (52)
Grotthus-type and diffusive proton transfer in 7-hydroxyquinoline.(NH(3))(n) clusters. (2001) (49)
Reactive force fields for proton transfer dynamics (2008) (48)
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size (2018) (47)
Energetics, dynamics and infrared spectra of the DNA base-pair analogue 2-pyridone·2-hydroxypyridine (2003) (47)
Mid‐infrared spectra of the proton‐bound complexes Nen–HCO+ (n=1,2) (1996) (47)
On the influence of the local environment on the CO stretching frequencies in native myoglobin: assignment of the B-states in MbCO. (2006) (45)
On the role of nonbonded interactions in vibrational energy relaxation of cyanide in water. (2011) (44)
Mid‐infrared spectra of He–HN+2 and He2–HN+2 (1996) (44)
Free-energy barriers in MbCO rebinding. (2005) (41)
Atomistic simulation of NO dioxygenation in group I truncated hemoglobin. (2010) (41)
The potential energy surface and near-dissociation states of He-H2+ (1999) (40)
A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde. (2010) (40)
State-selected ion-molecule reactions with Coulomb-crystallized molecular ions in traps (2012) (39)
Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system. (2011) (38)
Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. (2013) (38)
Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations. (2008) (37)
Adsorption of acridine orange at a C8,18/water/acetonitrile interface. (2007) (37)
A constant entropy increase model for the selection of parallel tempering ensembles. (2008) (36)
How inaccuracies in protein structure models affect estimates of protein–ligand interactions: Computational analysis of HIV‐I protease inhibitor binding (2006) (36)
Analogy of the coordination chemistry of alkaline earth metal and lanthanide Ln(2+) ions: the isostructural zoo of mixed metal cages [IM(OtBu)4{Li(thf)}4(OH)] (M=Ca, Sr, Ba, Eu), [MM'6(OPh)8(thf)6] (M=Ca, Sr, Ba, Sm, Eu, M'=Li, Na), and their derivatives with 1,2-dimethoxyethane. (2007) (36)
Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin. (2009) (35)
Spectroscopy and dynamics of double proton transfer in formic acid dimer. (2016) (35)
Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone. (2015) (35)
Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence. (2009) (34)
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning (2019) (34)
Selective hyperfine excitation of N2H+ by He: potential energy surface, cross sections, and propensity rules. (2004) (33)
pH-dependent coordination of Ag(I) ions by histidine: experiment, theory, and a model for SilE. (2013) (33)
The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K. (2018) (32)
Microsolvation of the ammonium ion in argon: infrared spectra of NH4+Arn complexes (n = 1–7) (1997) (31)
Infrared predissociation spectra of Nen–HN2+ clusters (n=1–5) (1998) (31)
Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces (2019) (31)
Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations. (2009) (31)
A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations. (2014) (31)
Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations. (2014) (31)
Kinetic isotope effects and how to describe them (2017) (31)
Counterion effect on the formation of coordination polymer networks between AgNO3 and L (2,2′-oxybis(ethane-2,1-diyl) diisonicotinate). Part 2 (2008) (30)
The ν3 infrared spectrum of the HeNH4+ complex (1996) (30)
Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime. (2014) (30)
Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water. (2014) (29)
Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum. (2005) (29)
How many structures are there for {[AgL](NO3)(H2O)n}? Water-content dependent variations in the structure of {[AgL](NO3)(H2O)n}, n= 0, 1, 2; L = ethanediyl bis(isonicotinate) (2004) (28)
Reactive molecular dynamics: From small molecules to proteins (2018) (27)
Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces. (2013) (27)
Structural Interpretation of Metastable States in Myoglobin-NO. (2016) (27)
Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds. (2016) (27)
Deriving Static Atomic Multipoles from the Electrostatic Potential (2013) (27)
The N2H+–He intermolecular potential energy surface: A vibrational adiabatic correction (1997) (27)
Investigating the relationship between infrared spectra of shared protons in different chemical environments: a comparison of protonated diglyme and protonated water dimer. (2007) (27)
A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations (2016) (27)
Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO (2010) (26)
Investigation of glucose binding sites on insulin (2004) (26)
Diffusive dynamics on multidimensional rough free energy surfaces. (2007) (26)
Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. (2019) (26)
Long-range versus short-range effects in cold molecular ion-neutral collisions (2019) (26)
Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. (2017) (25)
State-to-state rotational transition rates of the HCO+ ion by collisions with helium (2009) (25)
Implications of short time scale dynamics on long time processes (2017) (25)
Nonadiabatic effects in electronic and nuclear dynamics (2017) (25)
Vibrationally induced dissociation of sulfuric acid (H2SO4). (2011) (25)
Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO. (2004) (25)
Temperature dependence of the heat diffusivity of proteins. (2012) (25)
Protonation Equilibria of Hoechst 33258 in Aqueous Solution (2005) (24)
Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields. (2009) (24)
Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. (2017) (24)
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone. (2020) (23)
Quantifying the importance of protein conformation on ligand migration in myoglobin. (2012) (23)
Ferric and ferrous iron in nitroso-myoglobin: computer simulations of stable and metastable States and their infrared spectra. (2007) (23)
Structures and dynamics of protonated ammonia clusters. (2005) (22)
The intermolecular potential of NH+ 4-Ar I. Calculations for the internal rotor structure of the v 3 band (2000) (22)
Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. (2019) (22)
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field (2014) (22)
Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime. (2015) (21)
Structural identification of spectroscopic substates in neuroglobin. (2010) (21)
Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping. (2013) (21)
Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime. (2017) (21)
Oxygen migration pathways in NO-bound truncated hemoglobin. (2012) (21)
Long-range vs. short-range effects in cold molecular ion-neutral collisions: Charge exchange of Rb with N$_2^+$ and O$_2^+$ (2019) (21)
Scoring multipole electrostatics in condensed-phase atomistic simulations. (2013) (21)
Higher order multipole moments for molecular dynamics simulations (2009) (20)
Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. (2016) (20)
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. (2016) (20)
Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin. (2015) (20)
Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2'-bipyridine)iron(II). (2016) (20)
Realistic energy surfaces for real-world systems: an IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-DPPon ligand. (2013) (19)
The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers. (2018) (19)
Reaction-pathway selection in the structural dynamics of a heme protein. (2013) (19)
Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate. (2017) (19)
MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates (2008) (19)
Dynamics of water/methanol mixtures at functionalized chromatographic interfaces. (2012) (19)
Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. (2020) (19)
An efficient water force field calibrated against intermolecular THz and Raman spectra. (2018) (19)
Intermolecular potential energy surfaces and bound states in F–HF (2000) (19)
Structural assignment of spectra by characterization of conformational substates in bound MbCO. (2009) (19)
Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields. (2013) (19)
On the influence of semirigid environments on proton transfer along molecular chains. (2004) (18)
Structure and dynamics of solvent shells around photoexcited metal complexes. (2013) (18)
Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF (2003) (18)
Extending Halogen-based Medicinal Chemistry to Proteins (2016) (18)
Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigation. (2012) (17)
Vibrational Spectroscopy of N3- in the Gas and Condensed Phase. (2019) (17)
Competitive reaction pathways in vibrationally induced photodissociation of H2SO4. (2014) (17)
Quantitative analysis of ligand migration from transition networks. (2010) (17)
Arylsulfonamides as inhibitors for carbonic anhydrase: prediction & validation (2012) (16)
Atomistic simulations of CO vibrations in ices relevant to astrochemistry. (2008) (16)
Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces. (2019) (16)
Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins. (2010) (16)
Energetics and dynamics in MbCN: CN--vibrational relaxation from molecular dynamics simulations. (2007) (16)
Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields (2019) (16)
Perspective: THz-driven nuclear dynamics from solids to molecules (2017) (16)
Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time. (2016) (16)
Water-assisted Proton Transfer in Ferredoxin I* (2011) (15)
ML Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL and PhysNet. (2020) (15)
Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein. (2017) (15)
Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines. (2008) (15)
Potential energy surfaces and properties of the Br–HBr complex (2000) (15)
Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics. (2004) (15)
Multi-State Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in Bulk. (2019) (15)
Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment. (2016) (15)
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. (2020) (14)
Molecular dynamics simulation of nitric oxide in myoglobin. (2012) (14)
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. (2020) (14)
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models. (2021) (14)
Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin. (2020) (14)
HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation. (2016) (14)
Free energy simulations for protein ligand binding and stability (2018) (14)
The potential energy surface and rovibrational states of He–HCO+ (1999) (13)
Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. (2015) (13)
Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. (2018) (13)
Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction. (2018) (13)
The first supramolecular orthovanadate receptor -- structural mimics of vanadium haloperoxidase. (2004) (13)
Vibrational states in the electronic ground state of the OH+–He and OH+–Ne complexes (1998) (13)
Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin. (2009) (13)
Dynamics of water filaments in disordered environments. (2010) (13)
Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices. (2014) (13)
Computational analysis of methyl transfer reactions in dengue virus methyltransferase. (2014) (13)
Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction. (2003) (13)
OH-Stretching Overtone Induced Dynamics in HSO3F from Reactive Molecular Dynamics Simulations. (2017) (13)
A computational study of the Diels-Alder reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride (2017) (13)
Computer simulations of structures, energetics and dynamics of myoglobin ··· ligand complexes (2006) (12)
Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. (2020) (12)
Proton transfer and tautomerization in 7-hydroxyquinoline⋅(NH3)n clusters: Structure and energetics at the self-consistent field level (2001) (12)
Quantum‐chemistry based calibration of the alkali metal cation series (Li+Cs+) for large‐scale polarizable molecular mechanics/dynamics simulations (2015) (11)
Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling. (2020) (11)
New experimental and theoretical results for argon broadening and shift of HCO+ rotational lines. (2006) (11)
A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks. (2015) (11)
Structures and energetics of Nen–HN2+ clusters (1999) (11)
Experimental and theoretical study of the broadening and shifting of N2H+ rotational lines by helium. (2010) (10)
Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' (2019) (10)
Multipolar force fields and their effects on solvent dynamics around simple solutes. (2015) (10)
Site-selective dynamics of azidolysozyme. (2021) (10)
Potential energy surface and lower bound states of HCCH-Cl- (2002) (10)
All-atom simulations of structures and energetics of c-di-GMP-bound and free PleD. (2007) (10)
Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactions. (2015) (10)
Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer (2021) (10)
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions. (2020) (9)
Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks. (2015) (9)
Formation and Stabilization of Ground and Excited State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid Water. (2019) (9)
Sampling reactive regions in phase space by following the minimum dynamic path. (2019) (9)
Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin. (2007) (9)
Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N. (2018) (9)
From in silica to in silico: retention thermodynamics at solid-liquid interfaces. (2018) (9)
Predictions of microwave and far-infrared transitions in He-H+2 (1999) (8)
The N(4S) + O2(X3Σ) ↔ O(3P) + NO(X2Π) reaction: thermal and vibrational relaxation rates for the 2A', 4A' and 2A'' states. (2019) (8)
The origin of the low-spin character of the resting state of cytochrome P450cam investigated by means of active site analogues. (2003) (8)
Direct Comparison of Experimental and Calculated NMR Scalar Coupling Constants for Force Field Validation and Adaptation. (2008) (8)
Hierarchical Numerical Solution of Smoluchowski Equations with Rough Potentials. (2005) (8)
Dynamical studies of mixed rare-gas clusters: Collision-induced absorption in(Ne)n−(Ar)m(n+m<~100) (2002) (8)
Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy. (2019) (8)
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies. (2021) (8)
The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates. (2014) (8)
Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations (2015) (8)
Spatial averaging for small molecule diffusion in condensed phase environments. (2010) (8)
Many-Body Effects and Electrostatics in Biomolecules (2016) (8)
Solvent Effects on the Menshutkin Reaction. (2021) (7)
Reply to the comment on “The ν3 infrared spectrum of the HeNH4+ complex” (1997) (7)
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. (2020) (7)
CO-dynamics in the active site of cytochrome c oxidase. (2014) (7)
O2 formation in cold environments. (2019) (7)
Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes. (2013) (7)
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. (2021) (7)
Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions. (2020) (7)
Structural and spectroscopic characterization of mixed planetary ices. (2010) (7)
Transfer Learning for Affordable and High-Quality Tunneling Splittings from Instanton Calculations. (2022) (6)
Energy Redistribution Following CO2 Formation on Cold Amorphous Solid Water (2021) (6)
Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions. (2018) (6)
Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of N$_2$O and Dynamics for the N+NO$\leftrightarrow$O+N$_2$ and N$_2$+O$\rightarrow$2N+O Reactions. (2020) (6)
Ligand and interfacial dynamics in a homodimeric hemoglobin (2016) (6)
Photodissociation dynamics of ClCN at different wavelengths. (2012) (6)
Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning─Quo Vadis? (2022) (6)
Spectroscopy, Dynamics, and Hydration of S-Nitrosylated Myoglobin. (2020) (6)
Double Proton Transfer using Dissociable Force Fields (2004) (6)
Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. (2022) (6)
Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase (2018) (6)
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System (2021) (6)
Toward force fields for atomistic simulations of iridium‐containing complexes (2014) (5)
Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin. (2011) (5)
Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations (2017) (5)
Structure, spectroscopy and dynamics of layered H2O and CO2 ices. (2012) (5)
Computational Organometallic Chemistry with Force Fields (2012) (5)
A spatial averaging approach to rare-event sampling (2009) (5)
Reactive atomistic simulations of Diels-Alder-type reactions: conformational and dynamic effects in the polar cycloaddition of 2,3-dibromobutadiene radical ions with maleic anhydride (2020) (5)
Genesis of Polyatomic Molecules in Dark Clouds: CO2 Formation on Cold Amorphous Solid Water. (2021) (5)
The Potential Energy Surface and Ro-Vibrational States of He−CH+ (2000) (5)
Force field refinement from NMR scalar couplings (2012) (4)
Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4]. (2017) (4)
Using small molecules to probe protein cavities: The myoglobin–XO (X = C, N) family of systems (2007) (4)
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity (2021) (4)
Quantum Simulations of Nen−OH+Clusters (2000) (4)
Thermal and Vibrationally Activated Decomposition of the syn-CH3CHOO Criegee Intermediate (2021) (4)
Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N (2017) (4)
Uncertainty quantification for predictions of atomistic neural networks (2022) (4)
Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses (2021) (4)
Insulin: a model system for nanomedicine? (2006) (4)
N3 +: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics. (2020) (3)
Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography. (2016) (3)
Neural network potentials for chemistry: concepts, applications and prospects (2022) (3)
Atomistic simulations of reactive processes in the gas- and condensed-phase (2012) (3)
Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime. (2017) (3)
Stability and dynamics of cyclic diguanylic acid in solution. (2011) (3)
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches (2017) (3)
Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems. (2012) (3)
Quantitative molecular simulations (2022) (3)
Protein functional dynamics : from femtoseconds to milliseconds Preface (2012) (3)
Kinetics and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N (2017) (3)
Coarse-Grained Models (2016) (3)
Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. (2019) (2)
Erratum: “Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations” [Struct. Dyn. 2, 035102 (2015)] (2016) (2)
Reactive Processes with Molecular Simulations (2010) (2)
Efficiency Considerations in Solving Smoluchowski Equations for Rough Potentials (2005) (2)
Permutationally Invariant, Machine-Learned and Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone (2020) (2)
Kernel density estimation-based solution of the nuclear Schrodinger equation (2015) (2)
Computational chemistry for elucidating protein function: energetics and dynamics of myoglobin-ligand systems (2005) (2)
The functional role of the hemoglobin-water interface. (2021) (2)
Transformative Applications of Machine Learning for Chemical Reactions (2021) (2)
Publisher's Note: “Implications of short time scale dynamics on long time processes” (Struct. Dyn. 4, 061507 (2017)] (2018) (2)
Strukturelle Interpretation metastabiler Zustände in Myoglobin-NO (2016) (2)
Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions. (2017) (2)
MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies (2021) (1)
Finite-temperature quantum simulations of mixed rare gas clusters. (2010) (1)
Site-selective dynamics of ligand-free and ligand-bound azidolysozyme. (2021) (1)
Modelling Chemical Reactions Using Empirical Force Fields (2017) (1)
Computational Vibrational Spectroscopy (2019) (1)
Hydration dynamics and IR spectroscopy of 4-fluorophenol (2022) (1)
The potential energy surface and near-dissociation states of HeH 2 + (2015) (1)
Molecular Dynamics with Conformationally Dependent, Distributed Charges. (2022) (1)
Machine Learning Potential Energy Surfaces. (2019) (1)
The C(3P) + O2(3Σg−) → CO2 ↔ CO(1Σ+) + O(1D)/O(3P) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K† (2021) (1)
Quantum and quasi-classical dynamics of the C(3P) + O2(3Σ−g) → CO(1Σ+) + O(1D) reaction on its electronic ground state (2022) (1)
Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules. (2014) (1)
Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe. (2023) (1)
Cross-Correlated Motions in Azidolysozyme (2021) (1)
Photodissociation dynamics of N3. (2022) (1)
Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) Quality (2023) (1)
The C($^3$P) + O$_2$($^3 \Sigma_g^-$) $\leftrightarrow$ CO$_2$ $\leftrightarrow$ CO($^1 \Sigma^+$)+ O($^1$D)/O($^3$P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K (2021) (1)
Force Field Treatment of Proton and Hydrogen Transfer in Molecular Systems (2013) (1)
Water dynamics around T0 vs R4 of hemoglobin from local hydrophobicity analysis. (2022) (1)
Low-Temperature Kinetics for the N + NO reaction: Experiment Guides the Way (2023) (0)
Tomography of Feshbach resonance states (2022) (0)
The v3 infrared spectrum of the He-NH 4 complex (1996) (0)
General Discussion: Astrochemistry of Dust, Ice and Gas (2014) (0)
Thermally induced mixing of water dominated interstellar ices (2019) (0)
Probing the Diﬀerential Dynamics of Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy (2019) (0)
The v 3 infrared spectrum of the H eN H 4 complex (2003) (0)
Multipolar Force Fields for Atomistic Simulations (2016) (0)
MID-INFRARED SPECTROSCOPY OF IONIC PROTON-BOUND COMPLEXES: INTERMOLECULAR INTERACTION AND SOLVATION EFFECTS (1996) (0)
Quantitative atomistic simulations of reactive and non-reactive processes. (2014) (0)
Preface to the special issue dedicated to John P. Maier (2015) (0)
Collisional excitation rate coefﬁcients of N 2 H + by He (2005) (0)
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). (2022) (0)
Interaction at a distance: Xenon migration in Mb. (2022) (0)
Investigations of Reactive Processes at Temperatures Relevant to the Hypersonic Flight Regime (2014) (0)
Author response: Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size (2018) (0)
Reactive Collisions and Final State Analysis of N- and O-involving Reactions relevant to the Hypersonic Flight Regime (2019) (0)
Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications (2010) (0)
Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins. (2016) (0)
Atomistic Simulations of Reactions and Transition States (2008) (0)
Correction: Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer (2022) (0)
Erratum: "Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime" [J. Chem. Phys. 141, 164319 (2014)]. (2021) (0)
Supplementary Information HSO 3 Cl : A Prototype Molecule for Studying OH-stretching Overtone Induced Photodissociation (2016) (0)
Studying Chemical Reactions with Molecular Mechanics (2009) (0)
QM and QM/MM Methods (2016) (0)
Correction to “Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals, toward Size-Tunable Syntheses” (2022) (0)
PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics Simulations (2023) (0)
Structural assignment of spectra by characterization of conformational substates in MbCO (2007) (0)
Reactions in complex biologically relevant systems: challenges for computational approaches (2005) (0)
Mid-infrared spectra of the proton-bound complexes Ne n – HCO 1 ( n 5 1 , 2 ) (1996) (0)
Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase (2018) (0)
Reply to the Comment on "The v3 infrared spectrum of the He-NH: complex" (1997) (0)
Computational Organometallic Chemistry - ReadingSample (2017) (0)
Conformational and state-specific effects in reactions of 2,3- dibromobutadiene with Coulomb-crystallized calcium ions (2023) (0)
Non-Standard Protein Engineering at the Boundary of Molecular Mechanics and Quantum Chemistry: Halogen-Based Design of Insulin Analogs (2017) (0)
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions. (2022) (0)
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis? (2022) (0)
Erratum: "Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X3Σg -) + N(4S) reaction at temperatures relevant to the hypersonic flight regime" [J. Chem. Phys. 142, 091104 (2015)]. (2021) (0)
A liquid hydrogen target to fully characterize the new MEG II liquid xenon calorimeter (2023) (0)
Stabilization of a Protein by a Single Halogen-Based Aromatic Amplifier (2022) (0)
Reactive Collisions and Final State Analysis in Hypersonic Flight Regime (2016) (0)
COMPUTATIONAL STUDY OF COLLISIONS BETWEEN O(P) AND NO(Π) AT TEMPERATURES RELEVANT TO THE HYPERSONIC FLIGHT REGIME (POSTPRINT) (2015) (0)
Computational spectroscopy and reaction dynamics. (2011) (0)
The Role of Dynamics in Reactive Processes Relevant to Biophysical Chemistry (2005) (0)
Infrared predissociation spectra of Ne n – HN 2 1 clusters „ n 5 1 – 5 ... (1998) (0)
Supporting information: Dynamics and vibrational spectroscopy of water at hydroxylated silica surface (2013) (0)
Inside Cover: Structural Identification of Spectroscopic Substates in Neuroglobin (ChemPhysChem 1/2010) (2010) (0)
Reaction dynamics: rules change with molecular size. (2012) (0)
Mid-infrared spectra of He – HN (1996) (0)

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What Schools Are Affiliated With Markus Meuwly?

Markus Meuwly is affiliated with the following schools:

Brown University
ETH Zurich
Durham University
University of Basel
University of Bern
University of Geneva
University of Zurich