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The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102331-102331

2018

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Anomalous water diffusion in salt solutions

Proceedings of the National Academy of Sciences - PNAS, 2014-03, Vol.111 (9), p.3310-3315

2014

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Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9‑Methylguanine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-11, Vol.119 (44), p.10816-10827

2015

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Diverging conformations guide dipeptide self-assembly into crystals or hydrogels

Chemical communications (Cambridge, England), 2023-09, Vol.59 (73), p.1948-1951

2023

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pH drives electron density fluctuations that enhance electric field-induced liquid flow

Nature communications, 2024-07, Vol.15 (1), p.5951-13, Article 5951

2024

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

The journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13226-13235

2014

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High and low density patches in simulated liquid water

The Journal of chemical physics, 2018-11, Vol.149 (20), p.204507-204507

2018

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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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Model for the Water−Amorphous Silica Interface: The Undissociated Surface

The journal of physical chemistry. B, 2007-09, Vol.111 (38), p.11181-11193

2007

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Hydration Dynamics and Time Scales of Coupled Water−Protein Fluctuations

Journal of the American Chemical Society, 2007-03, Vol.129 (11), p.3376-3382

2007

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The water-amorphous silica interface: Analysis of the Stern layer and surface conduction

The Journal of chemical physics, 2011-01, Vol.134 (2), p.024705-024705-13

2011

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Comparison of Volatile Blends and Nucleotide Sequences of Two Beauveria Bassiana Isolates of Different Virulence and Repellency Towards the Termite Macrotermes Michealseni

Journal of chemical ecology, 2013-01, Vol.39 (1), p.101-108

2013

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The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

Journal of the American Chemical Society, 2012-05, Vol.134 (20), p.8557-8569

2012

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The excess proton at the air-water interface: The role of instantaneous liquid interfaces

The Journal of chemical physics, 2017-06, Vol.146 (24), p.244703-244703

2017

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Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1953-1964

2016

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Comparison of Volatile Blends and Nucleotide Sequences of Two Beauveria Bassiana Isolates of Different Virulence and Repellency Towards the Termite Macrotermes Michealseni

Journal of chemical ecology, 2013, Vol.39 (1), p.101-108

2013

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An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications

The journal of physical chemistry. B, 2011-04, Vol.115 (14), p.3848-3859

2011

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Aqueous solutions: state of the art in ab initio molecular dynamics

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2014-03, Vol.372 (2011), p.20120482-20120482

2014

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Relationship between virulence and repellency of entomopathogenic isolates of Metarhizium anisopliae and Beauveria bassiana to the termite Macrotermes michaelseni

Journal of insect physiology, 2009-09, Vol.55 (9), p.774-780

2009

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Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer

The journal of physical chemistry. B, 2008-12, Vol.112 (50), p.16121-16134

2008

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A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water

The journal of physical chemistry. B, 2018-08, Vol.122 (32), p.7895-7906

2018

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DNA Binding to the Silica Surface

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.11030-11040

2015

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Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222826-222826

2018

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Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.765-773

2016

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A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (5), p.4030-4040

2017

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The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

Anomalous water diffusion in salt solutions

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9‑Methylguanine

Diverging conformations guide dipeptide self-assembly into crystals or hydrogels

pH drives electron density fluctuations that enhance electric field-induced liquid flow

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

High and low density patches in simulated liquid water

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

Model for the Water−Amorphous Silica Interface: The Undissociated Surface

Hydration Dynamics and Time Scales of Coupled Water−Protein Fluctuations

The water-amorphous silica interface: Analysis of the Stern layer and surface conduction

Comparison of Volatile Blends and Nucleotide Sequences of Two Beauveria Bassiana Isolates of Different Virulence and Repellency Towards the Termite Macrotermes Michealseni

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

The excess proton at the air-water interface: The role of instantaneous liquid interfaces

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Comparison of Volatile Blends and Nucleotide Sequences of Two Beauveria Bassiana Isolates of Different Virulence and Repellency Towards the Termite Macrotermes Michealseni

An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications

Aqueous solutions: state of the art in ab initio molecular dynamics

Relationship between virulence and repellency of entomopathogenic isolates of Metarhizium anisopliae and Beauveria bassiana to the termite Macrotermes michaelseni

Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer

A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water

DNA Binding to the Silica Surface

Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

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