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Thermodynamics modeling of deep learning systems for a temperature based filter pruning technique

Frontiers in physics, 2023-05, Vol.11

2023

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Geometric deep learning for enhanced quantitative analysis of microstructures in X-ray computed tomography data

Discover Applied Sciences, 2024-06, Vol.6 (6), p.313

2024

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Geometric Deep Learning: A Temperature Based Analysis of Graph Neural Networks

Geometric Science of Information, p.634-643

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Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators

Organic letters, 2005-08, Vol.7 (16), p.3457-3460

2005

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A novel iterative algorithm to improve segmentations with deep convolutional neural networks trained with synthetic X-ray computed tomography data (i.S.Sy.Da.T.A)

Computational materials science, 2023-04, Vol.223, p.112112, Article 112112

2023

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Molecular response to a time-independent non-uniform magnetic-field

Chemical physics, 2004-10, Vol.304 (3), p.289-299

2004

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Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule

Magnetic resonance in chemistry, 2005-04, Vol.43 (4), p.316-320

2005

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Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (31), p.7171-7176

2002

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Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14704-14704

2005

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Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite: A Systematic Functional Group Approach

The journal of physical chemistry. B, 1997-07, Vol.101 (31), p.5978-5995

1997

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Alkylation of Phenol: A Mechanistic View

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-02, Vol.110 (6), p.2246-2252

2006

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Parity violation energy of biomolecules--I: polypeptides

Origins of life and evolution of biospheres, 2005-10, Vol.35 (5), p.461-475

2005

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Parity violation energy of biomolecules – II: DNA

Chemical physics letters, 2005-05, Vol.407 (4), p.522-526

2005

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Magnetic response of dithiin molecules: is there anti-aromaticity in nature?

Chemical physics letters, 2003-07, Vol.375 (5), p.583-590

2003

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Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation

The journal of physical chemistry. B, 2002-02, Vol.106 (7), p.1714-1721

2002

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The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C–CO bending mode

Chemical physics letters, 2004-01, Vol.383 (5), p.496-501

2004

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Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite

The journal of physical chemistry. B, 1997-07, Vol.101 (31), p.5996-6020

1997

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GVB-RP: A reliable MCSCF wave function for large systems

International journal of quantum chemistry, 1999, Vol.73 (1), p.1-22

1999

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Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite

The journal of physical chemistry. B, 1999-11, Vol.103 (44), p.9690-9699

1999

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Calculation of infrared and vibrational circular dichroism intensities via nuclear electromagnetic shieldings

Journal of physical chemistry (1952), 1993-03, Vol.97 (11), p.2535-2542

1993

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Parity-violation effect on vibrational spectra

Physical review. A, Atomic, molecular, and optical physics, 2003-03, Vol.67 (3), Article 032101

2003

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Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes

Journal of molecular catalysis. A, Chemical, 2001-01, Vol.166 (1), p.3-13

2001

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Understanding parity violation in molecular systems

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 2002-01, Vol.65 (1 Pt 1), p.011904-011904, Article 011904

2002

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Energetic stabilization of d-camphor via weak neutral currents

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 1999-07, Vol.60 (1), p.871-874

1999

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Calculation of infrared and vibrational circular dichroism intensities via nuclear electromagnetic shieldings

Journal of physical chemistry (1952), 1993, Vol.97 (11), p.2534-2542

1993

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Thermodynamics modeling of deep learning systems for a temperature based filter pruning technique

Geometric deep learning for enhanced quantitative analysis of microstructures in X-ray computed tomography data

Geometric Deep Learning: A Temperature Based Analysis of Graph Neural Networks

Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators

A novel iterative algorithm to improve segmentations with deep convolutional neural networks trained with synthetic X-ray computed tomography data (i.S.Sy.Da.T.A)

Molecular response to a time-independent non-uniform magnetic-field

Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule

Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3)

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite: A Systematic Functional Group Approach

Alkylation of Phenol: A Mechanistic View

Parity violation energy of biomolecules--I: polypeptides

Parity violation energy of biomolecules – II: DNA

Magnetic response of dithiin molecules: is there anti-aromaticity in nature?

Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation

The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C–CO bending mode

Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite

GVB-RP: A reliable MCSCF wave function for large systems

Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite

Calculation of infrared and vibrational circular dichroism intensities via nuclear electromagnetic shieldings

Parity-violation effect on vibrational spectra

Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes

Understanding parity violation in molecular systems

Energetic stabilization of d-camphor via weak neutral currents

Calculation of infrared and vibrational circular dichroism intensities via nuclear electromagnetic shieldings

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