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Imaging covalent bond formation by H atom scattering from graphene

Science (American Association for the Advancement of Science), 2019-04, Vol.364 (6438), p.379-382

2019

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Quantum coherent plasmon in silver nanowires: a real-time TDDFT study

The Journal of chemical physics, 2014-06, Vol.140 (24), p.244705-244705

2014

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Molecular Engineered Hole‐Extraction Materials to Enable Dopant‐Free, Efficient p‐i‐n Perovskite Solar Cells

Advanced energy materials, 2017-09, Vol.7 (18), p.n/a

2017

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OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

The Journal of chemical physics, 2021-11, Vol.155 (20), p.204103-204103

2021

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Stability of the complex generalized Hartree-Fock equations

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154109-154109

2015

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Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells

Advanced materials (Weinheim), 2013-08, Vol.25 (32), p.4425-4430

2013

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Analytical gradients for projection-based wavefunction-in-DFT embedding

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Analytical gradients for molecular-orbital-based machine learning

The Journal of chemical physics, 2021-03, Vol.154 (12), p.124120-124120

2021

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Time-dependent non-equilibrium dielectric response in QM/continuum approaches

The Journal of chemical physics, 2015-01, Vol.142 (3), p.034120-034120

2015

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Solution-Processible Highly Conducting Fullerenes

Advanced materials (Weinheim), 2013-05, Vol.25 (17), p.2457-2461

2013

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An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064104-064104

2013

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Ab initio two-component Ehrenfest dynamics

The Journal of chemical physics, 2015-09, Vol.143 (11), p.114105-114105

2015

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Aromatic thiol-mediated cleavage of N-O bonds enables chemical ubiquitylation of folded proteins

Nature communications, 2016-09, Vol.7 (1), p.12979-12979, Article 12979

2016

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Ab initio non-relativistic spin dynamics

The Journal of chemical physics, 2014-12, Vol.141 (21), p.214111-214111

2014

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Highly Sensitive Built-In Strain Sensors for Polymer Composites: Fluorescence Turn-On Response through Mechanochemical Activation

Advanced materials (Weinheim), 2016-08, Vol.28 (31), p.6592-6597

2016

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Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex

Journal of the American Chemical Society, 2008-03, Vol.130 (9), p.2716-2717

2008

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Doping Versatile n‑Type Organic Semiconductors via Room Temperature Solution-Processable Anionic Dopants

ACS applied materials & interfaces, 2017-01, Vol.9 (1), p.1136-1144

2017

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Approximate singly excited states from a two-component Hartree-Fock reference

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144106-144106

2015

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Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge

Materials, 2010-04, Vol.3 (4), p.2668-2683

2010

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Computational Study of Bridge-Assisted Intervalence Electron Transfer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-05, Vol.114 (19), p.6039-6046

2010

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First-Principles Calculation of pKa Values for Organic Acids in Nonaqueous Solution

Journal of organic chemistry, 2009-04, Vol.74 (7), p.2679-2691

2009

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First-Principles Calculation of pK a Values for Organic Acids in Nonaqueous Solution

Journal of organic chemistry, 2009-04, Vol.74 (7), p.2679-2691

2009

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Hyperfine interaction and its effects on spin dynamics in organic solids

Physical review. B, Condensed matter and materials physics, 2013-05, Vol.87 (20), Article 205446

2013

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Embedded Mean-Field Theory with Block-Orthogonalized Partitioning

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1605-1615

2017

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Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays

Journal of physical chemistry. C, 2015-03, Vol.119 (11), p.6421-6427

2015

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Imaging covalent bond formation by H atom scattering from graphene

Quantum coherent plasmon in silver nanowires: a real-time TDDFT study

Molecular Engineered Hole‐Extraction Materials to Enable Dopant‐Free, Efficient p‐i‐n Perovskite Solar Cells

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

Stability of the complex generalized Hartree-Fock equations

Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells

Analytical gradients for projection-based wavefunction-in-DFT embedding

Analytical gradients for molecular-orbital-based machine learning

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Solution-Processible Highly Conducting Fullerenes

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory

Ab initio two-component Ehrenfest dynamics

Aromatic thiol-mediated cleavage of N-O bonds enables chemical ubiquitylation of folded proteins

Ab initio non-relativistic spin dynamics

Highly Sensitive Built-In Strain Sensors for Polymer Composites: Fluorescence Turn-On Response through Mechanochemical Activation

Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex

Doping Versatile n‑Type Organic Semiconductors via Room Temperature Solution-Processable Anionic Dopants

Approximate singly excited states from a two-component Hartree-Fock reference

Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge

Computational Study of Bridge-Assisted Intervalence Electron Transfer

First-Principles Calculation of pKa Values for Organic Acids in Nonaqueous Solution

First-Principles Calculation of pK a Values for Organic Acids in Nonaqueous Solution

Hyperfine interaction and its effects on spin dynamics in organic solids

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning

Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays

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