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Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization

The Journal of chemical physics, 2003-04, Vol.118 (14), p.6615-6623

2003

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A MEMS-based solid propellant microthruster array for space and military applications

Journal of physics. Conference series, 2015-12, Vol.660 (1), p.12137

2015

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Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1915-1927

2008

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Oligothiophene radical cations: Polaron structure in hybrid DFT and MP2 calculations

International journal of quantum chemistry, 2003, Vol.91 (3), p.350-354

2003

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Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation

PCCP. Physical chemistry chemical physics (Print), 2009-01, Vol.11 (19), p.3701-3709

2009

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Theoretical and experimental study of low band gap polymers for organic solar cells

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (16), p.5613-5619

2012

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Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition

Thin solid films, 2012-05, Vol.520 (14), p.4559-4563

2012

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Y-DNA melting: a short tale of three scales

Journal of physics. Condensed matter, 2009-01, Vol.21 (3), p.034115-034115 (5)

2009

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Understanding the Microscopic Structure of SAMs/SiO2 Interfaces in the Presence of Water Using First-Principles Modeling

Journal of physical chemistry. C, 2008-04, Vol.112 (14), p.5567-5572

2008

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Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene)

Chemical physics letters, 2002-06, Vol.359 (5), p.466-472

2002

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Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation

Applied physics letters, 2009-01, Vol.94 (4), p.041912-041912-3

2009

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Stability of Frenkel pairs in Si(1 0 0) surface in the presence of germanium and oxygen atoms

Microelectronic engineering, 2011-04, Vol.88 (4), p.503-505

2011

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Self-Assembled Monolayers and Preorganization of Organosilanes Prior to Surface Grafting onto Silica: A Quantum Mechanical Study

Journal of the American Chemical Society, 2005-07, Vol.127 (27), p.9776-9780

2005

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First-principles study of near surface point defects stability in Si (100) and SiGe(100)

Thin solid films, 2010-02, Vol.518 (9), p.2418-2421

2010

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Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers

International journal of quantum chemistry, 2003, Vol.91 (3), p.517-523

2003

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Stability domains of actin genes and genomic evolution

Physical review. E, Statistical, nonlinear, and soft matter physics, 2007-11, Vol.76 (5 Pt 1), p.051916-051916, Article 051916

2007

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Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine

Journal of molecular structure, 2001-01, Vol.560 (1-3), p.205-221

2001

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Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes

The Journal of chemical physics, 1999-10, Vol.111 (15), p.6671-6678

1999

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Spectroscopic studies of proton transfer in hydrogen bonding: adenine complexed to HCl

Chemical physics letters, 2004-04, Vol.387 (4), p.362-366

2004

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Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica

Chemical physics, 2006-04, Vol.323 (2), p.179-184

2006

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Grafting of chains organo-silane on silica surface: a quantum chemical investigation

Chemical physics letters, 2004-12, Vol.400 (4), p.353-356

2004

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Density functional theory and ab-initio computational study of the 2-hydroxypyridine/2-pyridone system: a comparison with FT-IR data from matrix isolation experiments

Journal of molecular structure, 1999-06, Vol.484 (1-3), p.215-227

1999

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Three-step mechanism of the water recombination reactions on SiO2/Si surface in the first stage of ZrO2 atomic layer deposition

Computational materials science, 2005-04, Vol.33 (1-3), p.59-65

2005

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Electronic structure of poly(9,9-dioctylfluorene) in the pristine and reduced state

The Journal of chemical physics, 2002-01, Vol.116 (4), p.1700-1706

2002

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High levels of alkali-metal storage in thin films of hexa- peri - hexabenzocoronene

The Journal of chemical physics, 2002-06, Vol.116 (24), p.10854-10860

2002

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Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization

A MEMS-based solid propellant microthruster array for space and military applications

Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure

Oligothiophene radical cations: Polaron structure in hybrid DFT and MP2 calculations

Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation

Theoretical and experimental study of low band gap polymers for organic solar cells

Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition

Y-DNA melting: a short tale of three scales

Understanding the Microscopic Structure of SAMs/SiO2 Interfaces in the Presence of Water Using First-Principles Modeling

Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene)

Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation

Stability of Frenkel pairs in Si(1 0 0) surface in the presence of germanium and oxygen atoms

Self-Assembled Monolayers and Preorganization of Organosilanes Prior to Surface Grafting onto Silica: A Quantum Mechanical Study

First-principles study of near surface point defects stability in Si (100) and SiGe(100)

Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers

Stability domains of actin genes and genomic evolution

Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine

Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes

Spectroscopic studies of proton transfer in hydrogen bonding: adenine complexed to HCl

Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica

Grafting of chains organo-silane on silica surface: a quantum chemical investigation

Density functional theory and ab-initio computational study of the 2-hydroxypyridine/2-pyridone system: a comparison with FT-IR data from matrix isolation experiments

Three-step mechanism of the water recombination reactions on SiO2/Si surface in the first stage of ZrO2 atomic layer deposition

Electronic structure of poly(9,9-dioctylfluorene) in the pristine and reduced state

High levels of alkali-metal storage in thin films of hexa- peri - hexabenzocoronene

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