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Design of Molecules with Low Hole and Electron Reorganization Energy Using DFT Calculations and Bayesian Optimization

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (36), p.6336-6347

2022

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Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (40), p.8330-8340

2020

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Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (10), p.1981-1992

2020

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De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (33), p.7331-7343

2021

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De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (34), p.5837-5852

2022

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Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-05, Vol.105 (20), p.4953-4962

2001

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A New Molecular Switch Based on Helical Biladienone

Advanced materials (Weinheim), 2006-10, Vol.18 (19), p.2523-2528

2006

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Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (49), p.9391-9398

1997

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Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model

Organic electronics, 2020-03, Vol.78, p.105571, Article 105571

2020

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Theoretical Calculation of Photoabsorption of Various Polymers in an Extreme Ultraviolet Region

Japanese Journal of Applied Physics, 1999-12, Vol.38 (12S), p.7109

1999

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Optimization of Dual-BARC Structures on Silicon Oxide and Nitride Layers to be Used for Hyper NA Immersion Lithography

Journal of Photopolymer Science and Technology, 2006, Vol.19(5), pp.633-640

2006

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Theoretical estimation of absorption coefficients of various polymers at 13 nm

Microelectronic engineering, 2000-06, Vol.53 (1), p.671-674

2000

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Plasma-polymerized C60/C70 mixture films : electric conductivity and structure

Journal of applied physics, 1993-11, Vol.74 (9), p.5790-5798

1993

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Switches from pi- to sigma-bonding complexes controlled by gate voltages

Journal of nanoscience and nanotechnology, 2005-10, Vol.5 (10), p.1755-1758

2005

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Time-dependent density functional theory calculations of the photoabsorption of fluorinated alkanes

Journal of fluorine chemistry, 2003-07, Vol.122 (1), p.27-35

2003

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Theoretical Calculations of Coefficients of Friction between Weakly Interacting Surfaces

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (51), p.10045-10052

1997

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Vapor Sorption and Electrical Response of Au-Nanoparticle- Dendrimer Composites

Advanced functional materials, 2007-04, Vol.17 (6), p.881-888

2007

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Numerical Investigations on Requirements for BARC Materials for Hyper NA Immersion Lithography

Journal of Photopolymer Science and Technology, 2005, Vol.18(5), pp.587-592

2005

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Addition of Aryl and Fluoroalkyl Radicals to Fullerene C70: ESR Detection of Five Regioisomeric Adducts and Density Functional Calculations

Journal of the American Chemical Society, 1996-08, Vol.118 (32), p.7608-7617

1996

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Effect of the blending of binder polymers on recording sensitivity of dye/polymer optical recording media

Japanese Journal of Applied Physics, 1991-10, Vol.30 (10A), p.L1770-L1773

1991

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Density Functional Study of the Structures and Nonlinear Optical Properties of Urea

Journal of physical chemistry (1952), 1994-04, Vol.98 (15), p.3967-3977

1994

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Carbon microfibers grown on graphite electrode during fullerene generation using composite graphite rods

Japanese Journal of Applied Physics, 1994, Vol.33 (7A), p.4032-4038

1994

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Semiempirical calculations of hyperpolarizabilities for donor-acceptor molecules: comparison to experiment

Journal of physical chemistry (1952), 1992-07, Vol.96 (15), p.6232-6241

1992

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Theoretical and Experimental Study on the Silylation of Alcohol Units in ArF Lithography Resists

Journal of Photopolymer Science and Technology, 1998, Vol.11(4), pp.625-632

1998

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chemically Amplified Si-contained Resist Using Silsesquoxane for ArF Lithography (CASUAL) and its Application to Bi-Layer Resist Process

Journal of Photopolymer Science and Technology, 1997, Vol.10(4), pp.589-594

1997

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Design of Molecules with Low Hole and Electron Reorganization Energy Using DFT Calculations and Bayesian Optimization

Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials

Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2

Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region

A New Molecular Switch Based on Helical Biladienone

Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes

Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model

Theoretical Calculation of Photoabsorption of Various Polymers in an Extreme Ultraviolet Region

Optimization of Dual-BARC Structures on Silicon Oxide and Nitride Layers to be Used for Hyper NA Immersion Lithography

Theoretical estimation of absorption coefficients of various polymers at 13 nm

Plasma-polymerized C60/C70 mixture films : electric conductivity and structure

Switches from pi- to sigma-bonding complexes controlled by gate voltages

Time-dependent density functional theory calculations of the photoabsorption of fluorinated alkanes

Theoretical Calculations of Coefficients of Friction between Weakly Interacting Surfaces

Vapor Sorption and Electrical Response of Au-Nanoparticle- Dendrimer Composites

Numerical Investigations on Requirements for BARC Materials for Hyper NA Immersion Lithography

Addition of Aryl and Fluoroalkyl Radicals to Fullerene C70: ESR Detection of Five Regioisomeric Adducts and Density Functional Calculations

Effect of the blending of binder polymers on recording sensitivity of dye/polymer optical recording media

Density Functional Study of the Structures and Nonlinear Optical Properties of Urea

Carbon microfibers grown on graphite electrode during fullerene generation using composite graphite rods

Semiempirical calculations of hyperpolarizabilities for donor-acceptor molecules: comparison to experiment

Theoretical and Experimental Study on the Silylation of Alcohol Units in ArF Lithography Resists

chemically Amplified Si-contained Resist Using Silsesquoxane for ArF Lithography (CASUAL) and its Application to Bi-Layer Resist Process

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