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In Situ, Time-Resolved, and Mechanistic Studies of Metal–Organic Framework Nucleation and Growth

Chemical reviews, 2018-04, Vol.118 (7), p.3681-3721

2018

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Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71

Journal of the American Chemical Society, 2021-11, Vol.143 (43), p.18061-18072

2021

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Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions

The journal of physical chemistry. B, 2019-10, Vol.123 (43), p.9222-9229

2019

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Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF‑8

The journal of physical chemistry letters, 2016-02, Vol.7 (3), p.459-464

2016

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Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

Journal of chemical theory and computation, 2012-06, Vol.8 (6), p.1902-1911

2012

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Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.3000-3012

2019

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Tuning Mixed Nickel Iron Phosphosulfide Nanosheet Electrocatalysts for Enhanced Hydrogen and Oxygen Evolution

ACS catalysis, 2017-12, Vol.7 (12), p.8549-8557

2017

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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2053-2066

2013

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Hydrogen bonding definitions and dynamics in liquid water

The Journal of chemical physics, 2007-05, Vol.126 (20), p.204107-204107-12

2007

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Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials

Accounts of chemical research, 2015-03, Vol.48 (3), p.548-556

2015

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Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3851-3870

2016

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Ab Initio Force Fields for Imidazolium-Based Ionic Liquids

The journal of physical chemistry. B, 2016-07, Vol.120 (28), p.7024-7036

2016

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First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4 –: An Alternative to Charge Scaling

The journal of physical chemistry. B, 2016-04, Vol.120 (14), p.3560-3568

2016

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Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (14), p.5022-5029

2013

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Vertical Heterostructures of Layered Metal Chalcogenides by van der Waals Epitaxy

Nano letters, 2014-06, Vol.14 (6), p.3047-3054

2014

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First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach

The journal of physical chemistry. B, 2014-07, Vol.118 (28), p.8042-8053

2014

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Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

Annual review of physical chemistry, 2016-05, Vol.67 (1), p.467-488

2016

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Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields

The journal of physical chemistry. B, 2020-07, Vol.124 (28), p.5899-5906

2020

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Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

The journal of physical chemistry. B, 2013-10, Vol.117 (42), p.13291-13300

2013

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Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D₂O

Proceedings of the National Academy of Sciences - PNAS, 2007-09, Vol.104 (36), p.14215-14220

2007

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Correction to “Prolific Polymorph Generator ROY in Its Liquid and Glass: Two Conformational Populations Mirroring the Crystalline-State Distribution”

The journal of physical chemistry. B, 2021-12, Vol.125 (49), p.13597-13597

2021

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Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

Journal of physical chemistry. C, 2015-02, Vol.119 (6), p.3143-3152

2015

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First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]

The journal of physical chemistry letters, 2014-08, Vol.5 (15), p.2670-2674

2014

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The effects of Lactobacillus buchneri with or without a homolactic bacterium on the fermentation and aerobic stability of corn silages made at different locations

Journal of dairy science, 2010-04, Vol.93 (4), p.1616-1624

2010

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New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.739-758

2018

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