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Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons

Journal of the American Chemical Society, 2010-02, Vol.132 (5), p.1699-1705

2010

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Characteristics of Raman spectra for graphene oxide from ab initio simulations

The Journal of chemical physics, 2011-11, Vol.135 (18), p.184503-184503-5

2011

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Ti‐Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake

Chemistry : a European journal, 2009-06, Vol.15 (24), p.5910-5919

2009

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Nanoscale Jigsaw-Puzzle Approach to Large π-Conjugated Systems

Angewandte Chemie (International ed.), 2010-09, Vol.49 (38), p.6764-6767

2010

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Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

Organic letters, 2011-07, Vol.13 (13), p.3316-3319

2011

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Graphene Oxide as an Ideal Substrate for Hydrogen Storage

ACS nano, 2009-10, Vol.3 (10), p.2995-3000

2009

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B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals

The Journal of chemical physics, 2012-02, Vol.136 (7), p.074302-074302

2012

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Topological Insulator Thin Films of Bi2Te3 with Controlled Electronic Structure

Advanced materials (Weinheim), 2011-07, Vol.23 (26), p.2929-2932

2011

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Tight-binding description of graphyne and its two-dimensional derivatives

The Journal of chemical physics, 2013-06, Vol.138 (24), p.244708-244708

2013

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Titanium-decorated graphene oxide for carbon monoxide capture and separation

Physical chemistry chemical physics : PCCP, 2011-12, Vol.13 (47), p.21126-21131

2011

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Achieving Ferromagnetism in Single-Crystalline ZnS Wurtzite Nanowires via Chromium Doping

Journal of physical chemistry. C, 2010-07, Vol.114 (28), p.12099-12103

2010

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Regioselectivity control of graphene functionalization by ripples

Physical chemistry chemical physics : PCCP, 2011-11, Vol.13 (43), p.19449-19453

2011

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Π-Bond maximization of graphene in hydrogen addition reactions

Nanoscale, 2012-02, Vol.4 (4), p.1171-1176

2012

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Boron-Based Organometallic Nanostructures: Hydrogen Storage Properties and Structure Stability

Nano letters, 2008-01, Vol.8 (1), p.157-161

2008

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Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity

Journal of molecular modeling, 2012-02, Vol.18 (2), p.559-568

2012

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B 80 and B 101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

The Journal of chemical physics, 2012-02, Vol.136 (7), p.074302-074302-8

2012

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Nontrivial Tuning of the Hydrogen-Binding Energy to Fullerenes with Endohedral Metal Dopants

Journal of physical chemistry. C, 2007-09, Vol.111 (35), p.13275-13279

2007

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Opening a large band gap for graphene by covalent addition

Chemical physics letters, 2013-01, Vol.555, p.1-6

2013

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Titanium-decorated graphene oxide for carbon monoxide capture and separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp21778j

2011-11

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Bond maximization of graphene in hydrogen addition reactionsElectronic supplementary information (ESI) available: Computational details, Figures, energy and Cartesian coordinates of graphene hydrides and epoxides. See DOI: 10.1039/c1nr11048a

2012-02

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[capital Pi]-Bond maximization of graphene in hydrogen addition reactions

Nanoscale, 2012-01, Vol.4 (4)

2012

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A Nanoscale Jigsaw‐Puzzle Approach to Large π‐Conjugated Systems

Angewandte Chemie, 2010-09, Vol.122 (38), p.6916-6919

2010

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Endohedral Metalloborofullerenes La2@B80 and Sc3N@B80: A Density Functional Theory Prediction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11613-11618

2009

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Endohedral Metalloborofullerenes La 2 @B 80 and Sc 3 N@B 80 : A Density Functional Theory Prediction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11613-11618

2009

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Topological Insulator Thin Films of Bi 2 Te 3 with Controlled Electronic Structure

Advanced materials (Weinheim), 2011-07, Vol.23 (26), p.2929-2932

2011

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Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons

Characteristics of Raman spectra for graphene oxide from ab initio simulations

Ti‐Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake

Nanoscale Jigsaw-Puzzle Approach to Large π-Conjugated Systems

Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

Graphene Oxide as an Ideal Substrate for Hydrogen Storage

B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals

Topological Insulator Thin Films of Bi2Te3 with Controlled Electronic Structure

Tight-binding description of graphyne and its two-dimensional derivatives

Titanium-decorated graphene oxide for carbon monoxide capture and separation

Achieving Ferromagnetism in Single-Crystalline ZnS Wurtzite Nanowires via Chromium Doping

Regioselectivity control of graphene functionalization by ripples

Π-Bond maximization of graphene in hydrogen addition reactions

Boron-Based Organometallic Nanostructures: Hydrogen Storage Properties and Structure Stability

Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity

B 80 and B 101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

Nontrivial Tuning of the Hydrogen-Binding Energy to Fullerenes with Endohedral Metal Dopants

Opening a large band gap for graphene by covalent addition

Titanium-decorated graphene oxide for carbon monoxide capture and separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp21778j

Bond maximization of graphene in hydrogen addition reactionsElectronic supplementary information (ESI) available: Computational details, Figures, energy and Cartesian coordinates of graphene hydrides and epoxides. See DOI: 10.1039/c1nr11048a

[capital Pi]-Bond maximization of graphene in hydrogen addition reactions

A Nanoscale Jigsaw‐Puzzle Approach to Large π‐Conjugated Systems

Endohedral Metalloborofullerenes La2@B80 and Sc3N@B80: A Density Functional Theory Prediction

Endohedral Metalloborofullerenes La 2 @B 80 and Sc 3 N@B 80 : A Density Functional Theory Prediction

Topological Insulator Thin Films of Bi 2 Te 3 with Controlled Electronic Structure

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