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Second generation Car-Parrinello molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2014-07, Vol.4 (4), p.391-406

Kuhne, Thomas D

2014

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Vibrational Spectroscopy and Dynamics of Water

Chemical reviews, 2016-07, Vol.116 (13), p.7590-7607

2016

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A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices

Journal of the American Chemical Society, 2020-11, Vol.142 (46), p.19570-19578

2020

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Proton transfer through the water gossamer

Proceedings of the National Academy of Sciences - PNAS, 2013-08, Vol.110 (34), p.13723-13728

2013

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Nuclear quantum effects induce metallization of dense solid molecular hydrogen

Journal of computational chemistry, 2018-02, Vol.39 (5), p.262-268

2018

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Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Nature communications, 2013, Vol.4 (1), p.1450-1450, Article 1450

2013

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On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

Scientific reports, 2018-11, Vol.8 (1), p.16888-8, Article 16888

2018

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Nucleation mechanism for the direct graphite-to-diamond phase transition

Nature materials, 2011-07, Vol.10 (9), p.693-697

2011

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Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface

The journal of physical chemistry letters, 2019-09, Vol.10 (17), p.4914-4919

2019

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Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics

Physical review letters, 2007-02, Vol.98 (6), p.066401-066401, Article 066401

2007

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Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

Journal of the American Chemical Society, 2014-03, Vol.136 (9), p.3395-3399

2014

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Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O

Chemphyschem, 2019-10, Vol.20 (19), p.2461-2465

2019

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Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

Journal of chemical theory and computation, 2009-02, Vol.5 (2), p.235-241

2009

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Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

The journal of physical chemistry. B, 2015-08, Vol.119 (31), p.10079-10086

2015

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Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

Chemistry of materials, 2011-03, Vol.23 (6), p.1424-1429

2011

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"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

Molecules (Basel, Switzerland), 2020-08, Vol.25 (17), p.3939

2020

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High-pressure hydrogen sulfide by diffusion quantum Monte Carlo

The Journal of chemical physics, 2017-02, Vol.146 (8), p.084503-084503

2017

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Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (1), p.564-5614

2020

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Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst

Applied catalysis. B, Environmental, 2022-05, Vol.304, p.120965, Article 120965

2022

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Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy

Scientific reports, 2021-01, Vol.11 (1), p.2456-2456, Article 2456

2021

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Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum

Dalton transactions : an international journal of inorganic chemistry, 2022-01, Vol.51 (4), p.1384-1394

2022

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Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (3), p.867-874

2021

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Nuclear quantum effects on the vibrational dynamics of liquid water

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102328-102328

2018

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Extent of carbon nitride photocharging controls energetics of hydrogen transfer in photochemical cascade processes

Nature communications, 2023-11, Vol.14 (1), p.7684-7684, Article 7684

2023

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Guanine condensates as covalent materials and the concept of cryptopores

Carbon (New York), 2021-02, Vol.172, p.497-505

2021

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Second generation Car-Parrinello molecular dynamics

Vibrational Spectroscopy and Dynamics of Water

A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices

Proton transfer through the water gossamer

Nuclear quantum effects induce metallization of dense solid molecular hydrogen

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

Nucleation mechanism for the direct graphite-to-diamond phase transition

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface

Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy

Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst

Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy

Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum

Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids

Nuclear quantum effects on the vibrational dynamics of liquid water

Extent of carbon nitride photocharging controls energetics of hydrogen transfer in photochemical cascade processes

Guanine condensates as covalent materials and the concept of cryptopores

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