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Enhanced oxygen evolution catalyzed by formed Fe-doped Ni oxyhydroxides in carbon nanotubes

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-08, Vol.1 (3), p.167-1615

2022

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Mechanism and kinetics for both thermal and electrochemical reduction of N catalysed by Ru(0001) based on quantum mechanics

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (32), p.1765-17612

2019

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Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamicsElectronic supplementary information (ESI) available: Additional training sets used to re-optimize the three parameters in the ReaxFF-lg force field are tabulated in Table S1. The comparison of Hugoniot values calculated from two simulation procedures are shown in Table S2. Bond order cutoff values for various atom pairs used to

2018-02

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Structural, dynamic, and diffusion properties of a Li(PS)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-08, Vol.1 (3), p.16319-16327

2022

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Reaction mechanism and kinetics for N reduction to ammonia on the Fe-Ru based dual-atom catalyst

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-11, Vol.1 (43), p.23323-23331

2022

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Quantum mechanics based force field for carbon (QMFF-Cx) validatedto reproduce the mechanical and thermodynamics propertiesof graphite

The Journal of chemical physics, 2010-10, Vol.133 (13), p.134114-134114-17

2010

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Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamicsElectronic supplementary information (ESI) available: The equilibrium cell parameters for PETN, Si-PETN, PETNC, and Si-PETNC crystals predicted from PBE-D3 calculations at zero temperature are presented in Table S1. Bond order cutoff values for various atom pairs used to identify molecular fragments in PETN, Si-PETN, PETNC, and Si-PETNC are tabulated in Tables S2-S5. Evolutio

2018-03

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Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extensionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6nr03418g

2016-09

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Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04516a

2016-01

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Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modelingElectronic supplementary information (ESI) available: The unit cell parameters and atomic coordinates for the most stable crystal structures of MTO and MTO3N. See DOI: 10.1039/c5ta06426k

2016-01

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Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineeringElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ta04123j

2016-09

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The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic wavesElectronic supplementary information (ESI) available: Computational details of DFT and AIMD simulations, illustration of the ReaxFF simulation and an AIMD trajectory as a movie. See DOI: 10.1039/c6ta03669d

2016-08

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Assessment of phenomenological models for viscosity of liquidsbased on nonequilibrium atomistic simulations of copper

The Journal of chemical physics, 2005-09, Vol.123 (10), p.104506-104506-8

2005

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Multiscale modeling of interaction of alane clusters on Al(111) surfaces:A reactive force field and infrared absorption spectroscopyapproach

The Journal of chemical physics, 2010-02, Vol.132 (8), p.084509-084509-10

2010

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Predictions of melting, crystallization, and local atomic arrangementsof aluminum clusters using a reactive force field

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244506-244506-14

2008

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Possible performance improvement in [2]catenane molecularelectronic switches

Applied physics letters, 2006-04, Vol.88 (16), p.163112-163112-3

2006

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Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family

American journal of physiology: Gastrointestinal and liver physiology, 2010, Vol.61 (1)

2010

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Reply to the 'Comment on "The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface"' by A. J. Colussi and S. Enami, , 2019, , DOI: 10.1039/c9sc00991d

Chemical science (Cambridge), 2019-09, Vol.1 (35), p.8256-8261

2019

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Erratum: "Conformations and charge transport characteristicsof biphenyldithiol self-assembled-monolayer molecular electronic devices:A multiscale computational study" [ J. Chem. Phys. 122 , 244703 ( 2005 ) ]

The Journal of chemical physics, 2005-10, Vol.123 (16), p.169902-169902-1

2005

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A candidate Li B H 4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases

Applied physics letters, 2005-09, Vol.87 (11), p.111904-111904-3

2005

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The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

Angewandte Chemie, 2009-09, Vol.121 (41), p.7766-7770

2009

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The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF H B N development

The Journal of chemical physics, 2005-09, Vol.123 (11), p.114703-114703-8

2005

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Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: CC Bond Formation through Bimolecular Reductive Elimination

Angewandte Chemie, 2010-07, Vol.122 (32), p.5651

2010

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Improved Designs of Metal–Organic Frameworks for Hydrogen Storage

Angewandte Chemie, 2007-08, Vol.119 (33), p.6405-6408

2007

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Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold

Angewandte Chemie, 2004-09, Vol.116 (35), p.4726-4729

2004

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Enhanced oxygen evolution catalyzed by formed Fe-doped Ni oxyhydroxides in carbon nanotubes

Mechanism and kinetics for both thermal and electrochemical reduction of N catalysed by Ru(0001) based on quantum mechanics

Structural, dynamic, and diffusion properties of a Li(PS)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor

Reaction mechanism and kinetics for N reduction to ammonia on the Fe-Ru based dual-atom catalyst

Quantum mechanics based force field for carbon (QMFF-Cx) validatedto reproduce the mechanical and thermodynamics propertiesof graphite

Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extensionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6nr03418g

Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04516a

Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineeringElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ta04123j

Assessment of phenomenological models for viscosity of liquidsbased on nonequilibrium atomistic simulations of copper

Multiscale modeling of interaction of alane clusters on Al(111) surfaces:A reactive force field and infrared absorption spectroscopyapproach

Predictions of melting, crystallization, and local atomic arrangementsof aluminum clusters using a reactive force field

Possible performance improvement in [2]catenane molecularelectronic switches

Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family

Reply to the 'Comment on "The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface"' by A. J. Colussi and S. Enami, , 2019, , DOI: 10.1039/c9sc00991d

Erratum: "Conformations and charge transport characteristicsof biphenyldithiol self-assembled-monolayer molecular electronic devices:A multiscale computational study" [ J. Chem. Phys. 122 , 244703 ( 2005 ) ]

A candidate Li B H 4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF H B N development

Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: CC Bond Formation through Bimolecular Reductive Elimination

Improved Designs of Metal–Organic Frameworks for Hydrogen Storage

Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold

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