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Silicon nanowires as efficient thermoelectric materials

Nature, 2008-01, Vol.451 (7175), p.168-171

2008

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Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

The journal of physical chemistry letters, 2019-10, Vol.10 (20), p.6267-6273

2019

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Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094701-094701

2014

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Models for the behavior of boron carbide in extreme dynamic environments

Journal of the American Ceramic Society, 2022-05, Vol.105 (5), p.3043-3061

2022

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A Radically Configurable Six-State Compound

Science (American Association for the Advancement of Science), 2013-01, Vol.339 (6118), p.429-433

2013

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Benzene Forms Hydrogen Bonds with Water

Science (American Association for the Advancement of Science), 1992-08, Vol.257 (5072), p.942-945

1992

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Hydrogen bonding in the benzene-ammonia dimer

Nature (London), 1993-04, Vol.362 (6422), p.735-737

1993

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A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions

Computational materials science, 2007-02, Vol.38 (4), p.642-652

2007

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The relation of mechanical properties and local structures in bulk Mg54(Cu1−xAgx)35Y11 metallic glasses: Ab initio molecular dynamics simulations

Computational materials science, 2014-09, Vol.92, p.313-317

2014

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Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials

Science (American Association for the Advancement of Science), 1988-02, Vol.239 (4842), p.896-899

1988

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The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics

Science (American Association for the Advancement of Science), 1988-02, Vol.239 (4842), p.899-902

1988

Volltextzugriff (PDF)

Prediction of fullerene packing in C60 and C70 crystals

Nature (London), 1991-06, Vol.351 (6326), p.464-467

1991

Volltextzugriff (PDF)

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

The Journal of chemical physics, 2019-10, Vol.151 (15)

2019

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Design of robust 2,2'-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (16)

2021

Volltextzugriff (PDF)

QM(DFT) and MD studies on formation mechanisms of C60 fullerenes

Nanotechnology, 2000-06, Vol.11 (2), p.85-88

2000

Volltextzugriff (PDF)

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

Advanced materials (Weinheim), 2018-12, Vol.31 (6)

2018

Volltextzugriff (PDF)

Regulating Top-Surface Multilayer/Single-Crystal Graphene Growth by “Gettering” Carbon Diffusion at Backside of the Copper Foil

Advanced functional materials, 2017-04, Vol.27 (23)

2017

Volltextzugriff (PDF)

Ordering and dimensional crossovers in metallic glasses and liquids

Physical review. B, 2017-01, Vol.95 (2)

2017

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A multiscale approach for modeling crystalline solids

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.127-149

2001

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Optimal spline cutoffs for Coulomb and van der Waals interactions

Chemical physics letters, 1992-05, Vol.193 (1), p.197-201

1992

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Spinons and Holons for the One-Dimensional Three-Band Hubbard Models of High-Temperature Superconductors

Proceedings of the National Academy of Sciences - PNAS, 1993-11, Vol.90 (21), p.9959-9962

1993

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Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.233-243

2001

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Superconducting Properties of Copper Oxide High-Temperature Superconductors

Proceedings of the National Academy of Sciences - PNAS, 1989-05, Vol.86 (10), p.3447-3451

1989

Volltextzugriff (PDF)

Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups: Nanotechnology

Environmental science & technology, 2005, Vol.39 (5), p.1366-1377

2005

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Geometrical characteristics from experiment and theory of isostructural complexes involving palladium and platinum-methyl bonds

Journal of the American Chemical Society, 1986-01, Vol.108 (2), p.347-348

1986

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Silicon nanowires as efficient thermoelectric materials

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

Models for the behavior of boron carbide in extreme dynamic environments

A Radically Configurable Six-State Compound

Benzene Forms Hydrogen Bonds with Water

Hydrogen bonding in the benzene-ammonia dimer

A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions

The relation of mechanical properties and local structures in bulk Mg54(Cu1−xAgx)35Y11 metallic glasses: Ab initio molecular dynamics simulations

Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials

The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics

Prediction of fullerene packing in C60 and C70 crystals

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Design of robust 2,2'-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces

QM(DFT) and MD studies on formation mechanisms of C60 fullerenes

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

Regulating Top-Surface Multilayer/Single-Crystal Graphene Growth by “Gettering” Carbon Diffusion at Backside of the Copper Foil

Ordering and dimensional crossovers in metallic glasses and liquids

A multiscale approach for modeling crystalline solids

Optimal spline cutoffs for Coulomb and van der Waals interactions

Spinons and Holons for the One-Dimensional Three-Band Hubbard Models of High-Temperature Superconductors

Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Superconducting Properties of Copper Oxide High-Temperature Superconductors

Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups: Nanotechnology

Geometrical characteristics from experiment and theory of isostructural complexes involving palladium and platinum-methyl bonds

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