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tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Journal of computational chemistry, 2018-09, Vol.39 (23), p.1922-1930

2018

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer physics communications, 2014-03, Vol.185 (3), p.1074-1080

2014

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Fracture healing as a post-natal developmental process: Molecular, spatial, and temporal aspects of its regulation

Journal of cellular biochemistry, 2003-04, Vol.88 (5), p.873-884

2003

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Micro-computed tomography assessment of fracture healing: Relationships among callus structure, composition, and mechanical function

Bone (New York, N.Y.), 2009-02, Vol.44 (2), p.335-344

2009

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Enhanced Chondrogenesis and Wnt Signaling in PTH‐Treated Fractures

Journal of bone and mineral research, 2007-12, Vol.22 (12), p.1903-1912

2007

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Direct Chemical Dynamics Simulations

Journal of the American Chemical Society, 2017-03, Vol.139 (10), p.3570-3590

2017

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Osteogenic differentiation of marrow stromal cells cultured on nanoporous alumina surfaces

Journal of biomedical materials research. Part A, 2007-03, Vol.80A (4), p.955-964

2007

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Impaired Intranuclear Trafficking of Runx2 (AML3/CBFA1) Transcription Factors in Breast Cancer Cells Inhibits Osteolysis in vivo

Proceedings of the National Academy of Sciences - PNAS, 2005-02, Vol.102 (5), p.1454-1459

2005

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A Computational Comparison of Soft Landing of α‑Helical vs Globular Peptides

The journal of physical chemistry. B, 2018-10, Vol.122 (41), p.9549-9554

2018

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Fidelity of Runx2 activity in breast cancer cells is required for the generation of metastases-associated osteolytic disease

Cancer research (Chicago, Ill.), 2004-07, Vol.64 (13), p.4506-4513

2004

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Simulating the Effect of Charge State on Reactive Landing of a Cyclic Tetrapeptide on Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

Journal of physical chemistry. C, 2017-07, Vol.121 (27), p.14628-14635

2017

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Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

Chemical Society reviews, 2016-07, Vol.45 (13), p.3595-368

2016

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Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Journal of the American Society for Mass Spectrometry, 2020-01, Vol.31 (1), p.2-24

2020

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Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces: Consonance of Simulation and Experiment

The journal of physical chemistry letters, 2016-08, Vol.7 (16), p.3142-3150

2016

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AutoMeKin2021: An open‐source program for automated reaction discovery

Journal of computational chemistry, 2021-10, Vol.42 (28), p.2036-2048

2021

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Memorial Viewpoint for William L. Hase

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (21), p.4183-4184

2020

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Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

Journal of the American Society for Mass Spectrometry, 2021-11, Vol.32 (11), p.2675-2684

2021

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Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (42), p.8211-8227

2016

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Complex Formation during SID and Its Effect on Proton Mobility

The journal of physical chemistry letters, 2013-11, Vol.4 (22), p.3935-3939

2013

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Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

Journal of physical chemistry. C, 2013-06, Vol.117 (25), p.13087-13093

2013

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The Role of Proton Transfer in Surface-Induced Dissociation

Journal of physical chemistry. C, 2014-09, Vol.118 (38), p.22149-22155

2014

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Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface

Journal of the American Chemical Society, 2009-12, Vol.131 (47), p.17185-17193

2009

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Energy and temperature dependent dissociation of the Na(+)(benzene)1,2 clusters: importance of anharmonicity

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044306-044306

2015

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Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces

The Journal of chemical physics, 2011-03, Vol.134 (9), p.094106-094106-13

2011

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Time dependent quantum thermodynamics of a coupled quantum oscillator system in a small thermal environment

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214108-214108

2013

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tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Fracture healing as a post-natal developmental process: Molecular, spatial, and temporal aspects of its regulation

Micro-computed tomography assessment of fracture healing: Relationships among callus structure, composition, and mechanical function

Enhanced Chondrogenesis and Wnt Signaling in PTH‐Treated Fractures

Direct Chemical Dynamics Simulations

Osteogenic differentiation of marrow stromal cells cultured on nanoporous alumina surfaces

Impaired Intranuclear Trafficking of Runx2 (AML3/CBFA1) Transcription Factors in Breast Cancer Cells Inhibits Osteolysis in vivo

A Computational Comparison of Soft Landing of α‑Helical vs Globular Peptides

Fidelity of Runx2 activity in breast cancer cells is required for the generation of metastases-associated osteolytic disease

Simulating the Effect of Charge State on Reactive Landing of a Cyclic Tetrapeptide on Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces: Consonance of Simulation and Experiment

AutoMeKin2021: An open‐source program for automated reaction discovery

Memorial Viewpoint for William L. Hase

Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

Complex Formation during SID and Its Effect on Proton Mobility

Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

The Role of Proton Transfer in Surface-Induced Dissociation

Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface

Energy and temperature dependent dissociation of the Na(+)(benzene)1,2 clusters: importance of anharmonicity

Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces

Time dependent quantum thermodynamics of a coupled quantum oscillator system in a small thermal environment

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