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Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality

npj computational materials, 2021-01, Vol.7 (1), p.1-6, Article 16

2021

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Knowledge Extraction from Atomically Resolved Images

ACS nano, 2017-10, Vol.11 (10), p.10313-10320

2017

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Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Journal of physical chemistry. C, 2016-04, Vol.120 (14), p.7553-7561

2016

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Ecological and methodological drivers of non‐stationarity in tree growth response to climate

Global change biology, 2023-01, Vol.29 (2), p.462-476

2023

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Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models

The journal of physical chemistry. B, 2011-07, Vol.115 (27), p.8775-8784

2011

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Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

The journal of physical chemistry. B, 2018-08, Vol.122 (30), p.7584-7589

2018

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Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces

Langmuir, 2013-08, Vol.29 (31), p.9744-9749

2013

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Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

The journal of physical chemistry. B, 2015-04, Vol.119 (15), p.5010-5019

2015

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Structure and Stability of SnO2 Nanocrystals and Surface-Bound Water Species

Journal of the American Chemical Society, 2013-05, Vol.135 (18), p.6885-6895

2013

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Surface Strain Effects on the Water–Graphene Interfacial and Confinement Behavior

Journal of physical chemistry. C, 2014-08, Vol.118 (34), p.19701-19711

2014

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Statistical Physics-based Framework and Bayesian Inference for Model Selection and Uncertainty Quantification

Microscopy and microanalysis, 2019-08, Vol.25 (S2), p.130-131

2019

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NO3 – Coordination in Aqueous Solutions by 15N/14N and 18O/natO Isotopic Substitution: What Can We Learn from Molecular Simulation?

The journal of physical chemistry. B, 2015-01, Vol.119 (2), p.519-531

2015

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Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

npj computational materials, 2021-03, Vol.7 (1), p.1-9, Article 42

2021

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Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

Langmuir, 2008-11, Vol.24 (21), p.12331-12339

2008

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Supercritical Fluid Adsorption to Weakly Attractive Solids: Universal Scaling Laws

Journal of physical chemistry. C, 2018-07, Vol.122 (27), p.15558-15566

2018

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Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite

Langmuir, 2011-04, Vol.27 (8), p.4585-4593

2011

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Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption

Langmuir, 2012-02, Vol.28 (5), p.2799-2811

2012

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Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Journal of physical chemistry. C, 2016-04, Vol.120 (14)

2016

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Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Journal of physical chemistry. C, 2016-03, Vol.120 (14)

2016

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Rigorous force field optimization principles based on statistical distance minimization

The Journal of chemical physics, 2015-10, Vol.143 (14)

2015

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Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water

ACS nano, 2017-11, Vol.11 (11), p.11118-11126

2017

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NO 3 – Coordination in Aqueous Solutions by 15 N/ 14 N and 18 O/ nat O Isotopic Substitution: What Can We Learn from Molecular Simulation?

The journal of physical chemistry. B, 2015-01, Vol.119 (2), p.519-531

2015

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Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics

MRS communications, 2019-09, Vol.9 (3), p.821-838

2019

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NO sub(3) super(-) Coordination in Aqueous Solutions by super(15)N/ super(14)N and super(18)O/ super(nat)O Isotopic Substitution: What Can We Learn from Molecular Simulation?

The journal of physical chemistry. B, 2015-01, Vol.119 (2), p.519-531

2015

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Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

Fluid phase equilibria, 2016-01, Vol.407 (C), p.58-75

2016

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Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality

Knowledge Extraction from Atomically Resolved Images

Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Ecological and methodological drivers of non‐stationarity in tree growth response to climate

Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models

Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces

Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

Structure and Stability of SnO2 Nanocrystals and Surface-Bound Water Species

Surface Strain Effects on the Water–Graphene Interfacial and Confinement Behavior

Statistical Physics-based Framework and Bayesian Inference for Model Selection and Uncertainty Quantification

NO3 – Coordination in Aqueous Solutions by 15N/14N and 18O/natO Isotopic Substitution: What Can We Learn from Molecular Simulation?

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

Supercritical Fluid Adsorption to Weakly Attractive Solids: Universal Scaling Laws

Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite

Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption

Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Rigorous force field optimization principles based on statistical distance minimization

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water

NO 3 – Coordination in Aqueous Solutions by 15 N/ 14 N and 18 O/ nat O Isotopic Substitution: What Can We Learn from Molecular Simulation?

Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics

NO sub(3) super(-) Coordination in Aqueous Solutions by super(15)N/ super(14)N and super(18)O/ super(nat)O Isotopic Substitution: What Can We Learn from Molecular Simulation?

Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

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