相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations
Richard Beckmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Crossover from hydrogen to chemical bonding
Bogdan Dereka et al.
SCIENCE (2021)
Demystifying the Diffuse Vibrational Spectrum of Aqueous Protons Through Cold Cluster Spectroscopy
Helen J. Zeng et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72 (2021)
Capturing intrinsic site-dependent spectral signatures and lifetimes of isolated OH oscillators in extended water networks
Nan Yang et al.
NATURE CHEMISTRY (2020)
Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods
Markus Schroeder
JOURNAL OF CHEMICAL PHYSICS (2020)
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground
Christoph Schran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations
William B. Carpenter et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation
Florian A. Y. N. Schroeder et al.
NATURE COMMUNICATIONS (2019)
Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation
G. Bertaina et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Computing vibrational eigenstates with tree tensor network states (TTNS)
Henrik R. Larsson
JOURNAL OF CHEMICAL PHYSICS (2019)
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions
Joseph A. Fournier et al.
NATURE CHEMISTRY (2018)
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods
Markus Schroeder et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy
Fabian Dahms et al.
SCIENCE (2017)
The Hydrated Excess Proton in the Zundel Cation H5O2+: The Role of Ultrafast Solvent Fluctuations
Fabian Dahms et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Spectroscopic snapshots of the proton-transfer mechanism in water
Conrad T. Wolke et al.
SCIENCE (2016)
Unifying time evolution and optimization with matrix product states
Jutho Haegeman et al.
PHYSICAL REVIEW B (2016)
Ultrafast 2D IR spectroscopy of the excess proton in liquid water
Martin Thaemer et al.
SCIENCE (2015)
Communication: He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying tag effects in cryogenic ion vibrational predissociation (CIVP) spectroscopy
Christopher J. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
Joseph A. Fournier et al.
SCIENCE (2014)
Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2+) Cation
Scott M. Dietrick et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations
Marcel Baer et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation
Oriol Vendrell et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
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
Oriol Vendrell et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
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
Oriol Vendrell et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
An H/D isotopic substitution study of the H5O2+•Ar vibrational predissociation spectra:: Exploring the putative role of fermi Resonances in the bridging proton fundamentals
Laura R. McCunn et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
Oriol Vendrell et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Dynamics and infrared spectroscopy of the protonated water dimer
Oriol Vendrell et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
The vibrational predissociation spectra of the H5O2+•RGn(RG=Ar,Ne) clusters:: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion -: art. no. 244301
NI Hammer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Spectral signatures of hydrated proton vibrations in water clusters
JM Headrick et al.
SCIENCE (2005)
Ab initio potential energy and dipole moment surfaces for H5O+2 -: art. no. 044308
XC Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Infrared signature of structures associated with the H+(H2O)n (n=6 to 27) clusters
JW Shin et al.
SCIENCE (2004)
Multilayer formulation of the multiconfiguration time-dependent Hartree theory
HB Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Gas-phase infrared spectrum of the protonated water dimer
KR Asmis et al.
SCIENCE (2003)