Related references
Note: Only part of the references are listed.Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations
Rengin Pekoz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics
David M. Wilkins et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties
Vladimir V. Rybkin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Ab initio theory and modeling of water
Mohan Chen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond
Christoph Schran et al.
CHEMICAL PHYSICS LETTERS (2017)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Michele Ceriotti et al.
CHEMICAL REVIEWS (2016)
Perspective: How good is DFT for water?
Michael J. Gillan et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
V. Kapil et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Wei Fang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Adsorption and reaction at stepped surfaces: a historical viewpoint
D. P. Woodruff
JOURNAL OF PHYSICS-CONDENSED MATTER (2016)
Initial stages of water solvation of stepped platinum surfaces
Manuel J. Kolb et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Ab initio Electronic Structure of Liquid Water
Wei Chen et al.
PHYSICAL REVIEW LETTERS (2016)
Electronic Properties of Biphenylthiolates on Au(111): The Impact of Coverage Revisited
Elisabeth Verwuester et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Direct visualization of concerted proton tunnelling in a water nanocluster
Xiangzhi Meng et al.
NATURE PHYSICS (2015)
Significant Quantum Effects in Hydrogen Activation
Georgios Kyriakou et al.
ACS NANO (2014)
The Quantum Nature of C-H•••Metal Interaction: Vibrational Spectra and Kinetic and Geometric Isotope Effects of Adsorbed Cyclohexane
Takanori Koitaya et al.
CHEMICAL RECORD (2014)
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Michele Ceriotti et al.
COMPUTER PHYSICS COMMUNICATIONS (2014)
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
Mariana Rossi et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water
Federico Giberti et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces
Rengin Pekoez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Efficient methods and practical guidelines for simulating isotope effects
Michele Ceriotti et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The role of van der Waals forces in water adsorption on metals
Javier Carrasco et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Quantum Effects in the Diffusion of Hydrogen on Ru(0001)
Eliza M. McIntosh et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Nuclear quantum effects and hydrogen bond fluctuations in water
Michele Ceriotti et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
1D Hydrogen Bond Chain on Pt(211) Stepped Surface Observed by O K-NEXAFS Spectroscopy
Osamu Endo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface
Davide Donadio et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
A molecular perspective of water at metal interfaces
Javier Carrasco et al.
NATURE MATERIALS (2012)
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
Victor G. Ruiz et al.
PHYSICAL REVIEW LETTERS (2012)
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
Michele Ceriotti et al.
PHYSICAL REVIEW LETTERS (2012)
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
Changjun Zhang et al.
SURFACE SCIENCE (2011)
Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces
Veronica M. Sanchez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?
Oliver T. Hofmann et al.
NANO LETTERS (2010)
Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
Xin-Zheng Li et al.
PHYSICAL REVIEW LETTERS (2010)
Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
A. B. Poma et al.
PHYSICAL REVIEW LETTERS (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
One-Dimensional Zigzag Chain of Water Formed on a Stepped Surface
Masashi Nakamura et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt
Abhijit A. Phatak et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
A grid-based Bader analysis algorithm without lattice bias
W. Tang et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Tunneling dynamics of a hydroxyl group adsorbed on Cu(110)
T. Kumagai et al.
PHYSICAL REVIEW B (2009)
Water adsorption and the wetting of metal surfaces
A. Hodgson et al.
SURFACE SCIENCE REPORTS (2009)
A refined ring polymer contraction scheme for systems with electrostatic interactions
Thomas E. Markland et al.
CHEMICAL PHYSICS LETTERS (2008)
An efficient ring polymer contraction scheme for imaginary time path integral simulations
Thomas E. Markland et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Direct observation of hydrogen-bond exchange within a single water dimer
T. Kumagai et al.
PHYSICAL REVIEW LETTERS (2008)
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
Weinan E et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Toward control of the metal-organic interfacial electronic structure in molecular electronics:: A first-principles study on self-assembled monolayers of π-conjugated molecules on noble metals
Georg Heimel et al.
NANO LETTERS (2007)
Molecular structure of water at interfaces: Wetting at the nanometer scale
A Verdaguer et al.
CHEMICAL REVIEWS (2006)
Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange -: art. no. 136104
VA Ranea et al.
PHYSICAL REVIEW LETTERS (2004)
The interaction of water with the Pt(533) surface
ML Grecea et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Relationship between surface dipole, work function and charge transfer: Some exceptions to an established rule
TC Leung et al.
PHYSICAL REVIEW B (2003)
Water diffusion and clustering on Pd(111)
T Mitsui et al.
SCIENCE (2002)
A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations
GW Watson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Direct observation of the quantum tunneling of single hydrogen atoms with a scanning tunneling microscope
LJ Lauhon et al.
PHYSICAL REVIEW LETTERS (2000)