Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations

(2017) Rengin Peköz et al.   Journal of Physical Chemistry C

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics

(2017) David M. Wilkins et al.   Journal of Physical Chemistry Letters

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties

(2017) Vladimir V. Rybkin et al.   Journal of Physical Chemistry Letters

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) V. Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations

(2016) Karsten Kreis et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects in H+ and OH– Diffusion along Confined Water Wires

(2016) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

(2016) Wei Fang et al.   Journal of Physical Chemistry Letters

Adsorption and reaction at stepped surfaces: a historical viewpoint

(2016) D P Woodruff   JOURNAL OF PHYSICS-CONDENSED MATTER

Initial stages of water solvation of stepped platinum surfaces

(2016) Manuel J. Kolb et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio Electronic Structure of Liquid Water

(2016) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Electronic Properties of Biphenylthiolates on Au(111): The Impact of Coverage Revisited

(2015) Elisabeth Verwüster et al.   Journal of Physical Chemistry C

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects

(2015) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Direct visualization of concerted proton tunnelling in a water nanocluster

(2015) Xiangzhi Meng et al.   Nature Physics

Significant Quantum Effects in Hydrogen Activation

(2014) Georgios Kyriakou et al.   ACS Nano

The Quantum Nature of C-H···Metal Interaction: Vibrational Spectra and Kinetic and Geometric Isotope Effects of Adsorbed Cyclohexane

(2014) Takanori Koitaya et al.   CHEMICAL RECORD

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

(2014) Federico Giberti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

(2014) Rengin Peköz et al.   Journal of Physical Chemistry C

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient methods and practical guidelines for simulating isotope effects

(2013) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length

(2013) Mariana Rossi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Effects in the Diffusion of Hydrogen on Ru(0001)

(2013) Eliza M. McIntosh et al.   Journal of Physical Chemistry Letters

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

1D Hydrogen Bond Chain on Pt(211) Stepped Surface Observed by O K-NEXAFS Spectroscopy

(2012) Osamu Endo et al.   Journal of Physical Chemistry C

Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

(2012) Davide Donadio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface

(2011) Changjun Zhang et al.   SURFACE SCIENCE

Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces

(2010) Verónica M. Sánchez et al.   Journal of Physical Chemistry C

Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?

(2010) Oliver T. Hofmann et al.   NANO LETTERS

Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces

(2010) Xin-Zheng Li et al.   PHYSICAL REVIEW LETTERS

Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling

(2010) A. B. Poma et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

One-Dimensional Zigzag Chain of Water Formed on a Stepped Surface

(2009) Masashi Nakamura et al.   Journal of Physical Chemistry C

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

(2009) Abhijit A. Phatak et al.   Journal of Physical Chemistry C

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Tunneling dynamics of a hydroxyl group adsorbed on Cu(110)

(2009) T. Kumagai et al.   PHYSICAL REVIEW B

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

A refined ring polymer contraction scheme for systems with electrostatic interactions

(2008) Thomas E. Markland et al.   CHEMICAL PHYSICS LETTERS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Observation of Hydrogen-Bond Exchange within a Single Water Dimer

(2008) T. Kumagai et al.   PHYSICAL REVIEW LETTERS