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CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

Chemical reviews, 2017-07, Vol.117 (14), p.9674-9754

2017

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Dendrite formation in silicon anodes of lithium-ion batteries

RSC advances, 2018-01, Vol.8 (1), p.5255-5267

2018

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Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries

Chemistry of materials, 2015-12, Vol.27 (23), p.7990-8000

2015

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Strategies towards enabling lithium metal in batteries: interphases and electrodes

Energy & environmental science, 2021-10, Vol.14 (1), p.5289-5314

2021

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Localized high concentration electrolyte behavior near a lithium-metal anode surface

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (43), p.2547-2555

2019

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Polypeptides in alpha-helix conformation perform as diodes

The Journal of chemical physics, 2010-02, Vol.132 (6), p.065102-065102-5

2010

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Electron Transport through Single Molecules: Scattering Treatment Using Density Functional and Green Function Theories

The journal of physical chemistry. B, 2001-01, Vol.105 (2), p.471-481

2001

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Theoretical Study of a Molecular Resonant Tunneling Diode

Journal of the American Chemical Society, 2000-04, Vol.122 (13), p.3015-3020

2000

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DNA−CNT Interactions and Gating Mechanism Using MD and DFT

Journal of physical chemistry. C, 2011-03, Vol.115 (8), p.3466-3474

2011

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Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes

Journal of physical chemistry. C, 2016-08, Vol.120 (32), p.17978-17988

2016

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Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene

Journal of physical chemistry. C, 2011-08, Vol.115 (32), p.16052-16062

2011

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Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic–Zincophobic Interfacial Layers and Interrupted Hydrogen‐Bond Electrolytes

Angewandte Chemie (International ed.), 2021-08, Vol.60 (34), p.18845-18851

International ed. in English, 2021

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Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

Journal of physical chemistry. C, 2020-10, Vol.124 (40), p.21919-21934

2020

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Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

RSC advances, 2019-09, Vol.9 (48), p.27835-27848

2019

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Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (1), p.597-66

2021

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Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

Journal of physical chemistry. C, 2017-06, Vol.121 (23), p.12959-12971

2017

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Electrochemically Effective Surface Area of a Polyaniline Nanowire-Based Platinum Microelectrode and Development of an Electrochemical DNA Sensor

Journal of nanotechnology, 2022-05, Vol.2022, p.1-10

2022

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A Theoretical Analysis of Metal−Molecule Contacts

Journal of the American Chemical Society, 2001-06, Vol.123 (23), p.5616-5617

2001

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Molecular jackhammers eradicate cancer cells by vibronic-driven action

Nature chemistry, 2024-03, Vol.16 (3), p.456

2024

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Computational Chemistry Analysis of Hydrodesulfurization Reactions Catalyzed by Molybdenum Disulfide Nanoparticles

Journal of physical chemistry. C, 2015-12, Vol.119 (52), p.29157-29170

2015

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Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics

Journal of molecular modeling, 2018-10, Vol.24 (10), p.290-16, Article 290

2018

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Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study

RSC advances, 2020-03, Vol.10 (15), p.9000-9015

2020

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Adsorption and Dissociation of H2O2 on Pt and Pt−Alloy Clusters and Surfaces

The journal of physical chemistry. B, 2006-09, Vol.110 (35), p.17452-17459

2006

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Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

Crystals (Basel), 2018-01, Vol.8 (1), p.33

2018

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ZnO−Paper Based Photoconductive UV Sensor

Journal of physical chemistry. C, 2011-01, Vol.115 (1), p.282-287

2011

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CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

Dendrite formation in silicon anodes of lithium-ion batteries

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries

Strategies towards enabling lithium metal in batteries: interphases and electrodes

Localized high concentration electrolyte behavior near a lithium-metal anode surface

Polypeptides in alpha-helix conformation perform as diodes

Electron Transport through Single Molecules: Scattering Treatment Using Density Functional and Green Function Theories

Theoretical Study of a Molecular Resonant Tunneling Diode

DNA−CNT Interactions and Gating Mechanism Using MD and DFT

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes

Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene

Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic–Zincophobic Interfacial Layers and Interrupted Hydrogen‐Bond Electrolytes

Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

Electrochemically Effective Surface Area of a Polyaniline Nanowire-Based Platinum Microelectrode and Development of an Electrochemical DNA Sensor

A Theoretical Analysis of Metal−Molecule Contacts

Molecular jackhammers eradicate cancer cells by vibronic-driven action

Computational Chemistry Analysis of Hydrodesulfurization Reactions Catalyzed by Molybdenum Disulfide Nanoparticles

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics

Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study

Adsorption and Dissociation of H2O2 on Pt and Pt−Alloy Clusters and Surfaces

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

ZnO−Paper Based Photoconductive UV Sensor

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