The coupling of the hydrated proton to its first solvation shell

Resolving the Structural Debate for the Hydrated Excess Proton in Water

(2021) Paul B. Calio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods

(2020) Markus Schröder   JOURNAL OF CHEMICAL PHYSICS

Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations

(2020) Qi Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Classical, Thermostatted Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison With Experiment

(2019) Qi Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds

(2019) Mark A. Boyer et al.   Journal of Physical Chemistry Letters

Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions

(2019) Achintya Kundu et al.   Journal of Physical Chemistry Letters

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton

(2019) Qi Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH

(2018) Frank Otto et al.   CHEMICAL PHYSICS

Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy

(2018) William B. Carpenter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters

(2018) Tim K. Esser et al.   Journal of Physical Chemistry Letters

Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions

(2018) Joseph A. Fournier et al.   Nature Chemistry

Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

(2018) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR–IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core

(2018) Chinh H. Duong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

(2017) Markus Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

(2017) Qi Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory

(2017) Chinh H. Duong et al.   Journal of Physical Chemistry Letters

High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment

(2017) Qi Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters

(2016) Qi Yu et al.   Journal of Physical Chemistry Letters

Spectroscopic snapshots of the proton-transfer mechanism in water

(2016) C. T. Wolke et al.   SCIENCE

Multilayer Multiconfiguration Time-Dependent Hartree Theory

(2015) Haobin Wang   JOURNAL OF PHYSICAL CHEMISTRY A

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

(2015) Joseph A. Fournier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics

(2014) Frank Otto   JOURNAL OF CHEMICAL PHYSICS

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

(2013) Mamadou Ndong et al.   JOURNAL OF CHEMICAL PHYSICS

The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems

(2013) Daniel Peláez et al.   JOURNAL OF CHEMICAL PHYSICS

An Introduction to Hierarchical (H-) Rank and TT-Rank of Tensors with Examples

(2013) Lars Grasedyck et al.   Computational Methods in Applied Mathematics

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

(2012) Mamadou Ndong et al.   JOURNAL OF CHEMICAL PHYSICS

A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions

(2012) Waldemar Kulig et al.   Nature Chemistry

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

A New Scheme for the Tensor Representation

(2009) W. Hackbusch et al.   JOURNAL OF FOURIER ANALYSIS AND APPLICATIONS

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

(2008) Oriol Vendrell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method

(2008) Loïc Joubert Doriol et al.   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

(2008) Omer Markovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster

(2008) Oriol Vendrell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS