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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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Phosphine Modulation for Enhanced CO 2 Capture: Quantum Mechanics Predictions of New Materials

The journal of physical chemistry letters, 2022-12, Vol.13 (48), p.11183-11190

2022

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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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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

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

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

2000

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

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

2018

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Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (15)

2023

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Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd

Chinese journal of chemical physics, 2023-02, Vol.36 (1), p.94-102

2023

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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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Ordering and dimensional crossovers in metallic glasses and liquids

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

2017

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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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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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Ab-initio studies of pressure induced phase transitions in BaO

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.193-202

2001

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Thermal decomposition process in algaenan of race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Organic geochemistry, 2009

2009

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Crack propagation in a Tantalum nano-slab

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.151-159

2001

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MPiSIM: Massively parallel simulation tool for metallic system

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.185-192

2001

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Application of lightweight threading techniques to computational chemistry

Journal of computer-aided materials design, 2001, Vol.8 (2-3), p.173-184

2001

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Optimized two-electron-integral transformation procedures for vector-concurrent computer architectures

Journal of physical chemistry (1952), 1988-08, Vol.92 (17), p.4880-4883

1988

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Mechanism of superconductivity in K(3)C(60)

Proceedings of the National Academy of Sciences - PNAS, 1993-02, Vol.90 (4), p.1350

1993

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Phenomenological many-body potentials from the interstitial electron model. I: Dynamic properties of metals

The Journal of chemical physics, 1993-05, Vol.98 (10), p.7995-8003

1993

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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

Phosphine Modulation for Enhanced CO 2 Capture: Quantum Mechanics Predictions of New Materials

Hydrogen bonding in the benzene-ammonia dimer

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

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd

A multiscale approach for modeling crystalline solids

Ordering and dimensional crossovers in metallic glasses and liquids

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

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

Ab-initio studies of pressure induced phase transitions in BaO

Thermal decomposition process in algaenan of race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Crack propagation in a Tantalum nano-slab

MPiSIM: Massively parallel simulation tool for metallic system

Application of lightweight threading techniques to computational chemistry

Optimized two-electron-integral transformation procedures for vector-concurrent computer architectures

Mechanism of superconductivity in K(3)C(60)

Phenomenological many-body potentials from the interstitial electron model. I: Dynamic properties of metals

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