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Compositional thresholds and anomalies in connection with stiffness transitions in network glasses

Physical review letters, 2013-04, Vol.110 (16), p.165501-165501, Article 165501

2013

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Meeting experimental challenges to physics of network glasses: Assessing the role of sample homogeneity

Solid state communications, 2011-12, Vol.151 (24), p.1851-1855

2011

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Bonding behavior and thermal stability of C54Si6: a first-principles molecular dynamics study

The Journal of chemical physics, 2005-02, Vol.122 (8), p.84304-84304

2005

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Dynamical identification of a threshold instability in Si-doped heterofullerenes

Physical review letters, 2006-04, Vol.96 (15), p.155502-155502, Article 155502

2006

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Charge effects in silicon-doped heterofullerenes

Applied physics. A, Materials science & processing, 2007-03, Vol.86 (3), p.289-292

2007

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Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

1, 2010

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Angular rigidity in tetrahedral network glasses with changing composition

Physical review. B, Condensed matter and materials physics, 2011-08, Vol.84 (5), Article 054201

2011

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Identifying structural building blocks in CuO6 clusters: CuO2 complexes vs CuO3 ozonides

Chemical physics letters, 2002-04, Vol.356 (5-6), p.469-475

2002

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First-principles study of the atomic structure of glassy Ga10Ge15Te75

Journal of non-crystalline solids, 2018-10, Vol.498, p.338-344

2018

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Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics

Journal of non-crystalline solids, 2024-06, Vol.634, Article 122967

2024

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Quantitative assessment of the structure and bonding properties of 50V x O y -50P 2 O 5 glass by classical and Born–Oppenheimer molecular dynamics

Journal of non-crystalline solids, 2024-06, Vol.634, p.122967, Article 122967

2024

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First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

The Journal of chemical physics, 1999-10, Vol.111 (15), p.6787-6796

1999

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Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials

Solid state sciences, 2019-09, Vol.95, p.105925, Article 105925

2019

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Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

2009

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First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties

Physical review. B, Condensed matter and materials physics, 2013-11, Vol.88 (17)

2013

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A density functional study of CuO2 molecules: structural stability, bonding and temperature effects

Chemical physics letters, 2000-12, Vol.331 (2-4), p.290-298

2000

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Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

The Journal of chemical physics, 2005-08, Vol.123 (7), p.074102-074102-10

2005

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Stable Highly Doped C60-mSim Heterofullerenes: A First Principles Study of C40Si20, C36Si24, and C30Si30

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-05, Vol.109 (19), p.4415-4418

2005

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Ordering kinetics in Ni3Al by molecular dynamics

Computational materials science, 2003-03, Vol.27 (1-2), p.186-190

2003

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Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments

Journal of physics. Condensed matter, 2014-03, Vol.26 (10), p.104206-104206

2014

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Structural Properties, Electron Localization and Magnetic Behavior of Copper Hydroxonitrate: A Density Functional Study

The journal of physical chemistry. B, 1999-11, Vol.103 (44), p.9387-9391

1999

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Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

Journal of physics. Condensed matter, 2000-11, Vol.12 (46), p.L697-L704

2000

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Structure of liquid GeSe: A first principle study

The Journal of chemical physics, 2000-10, Vol.113 (13), p.5425-5431

2000

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Computer simulation of long-range order relaxation in homogeneous systems

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2002-02, Vol.324 (1), p.11-15

2002

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Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?

The Journal of chemical physics, 2001-05, Vol.114 (18), p.7976-7979

2001

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Compositional thresholds and anomalies in connection with stiffness transitions in network glasses

Meeting experimental challenges to physics of network glasses: Assessing the role of sample homogeneity

Bonding behavior and thermal stability of C54Si6: a first-principles molecular dynamics study

Dynamical identification of a threshold instability in Si-doped heterofullerenes

Charge effects in silicon-doped heterofullerenes

Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

Angular rigidity in tetrahedral network glasses with changing composition

Identifying structural building blocks in CuO6 clusters: CuO2 complexes vs CuO3 ozonides

First-principles study of the atomic structure of glassy Ga10Ge15Te75

Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics

Quantitative assessment of the structure and bonding properties of 50V x O y -50P 2 O 5 glass by classical and Born–Oppenheimer molecular dynamics

First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials

Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties

A density functional study of CuO2 molecules: structural stability, bonding and temperature effects

Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

Stable Highly Doped C60-mSim Heterofullerenes: A First Principles Study of C40Si20, C36Si24, and C30Si30

Ordering kinetics in Ni3Al by molecular dynamics

Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments

Structural Properties, Electron Localization and Magnetic Behavior of Copper Hydroxonitrate: A Density Functional Study

Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

Structure of liquid GeSe: A first principle study

Computer simulation of long-range order relaxation in homogeneous systems

Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?

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