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Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization

Chemical Society reviews, 2014-07, Vol.43 (14), p.59-531

2014

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Size dependent charge separation and recombination in CsPbI3 perovskite quantum dots

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074705-074705

2019

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A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

The Journal of chemical physics, 2010-04, Vol.132 (16), p.164103-164103-6

2010

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Quantum Confinement Theory of Auger-Assisted Biexciton Recombination Dynamics in Type‑I and Quasi Type-II Quantum Dots

Journal of physical chemistry. C, 2018-08, Vol.122 (32), p.18742-18750

2018

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Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis

Journal of computational chemistry, 2022-08, Vol.43 (22), p.1495-1503

2022

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Extending Metal-to-Polyoxometalate Charge Transfer Lifetimes: The Effect of Heterometal Location

Chemistry : a European journal, 2014-04, Vol.20 (15), p.4297-4307

2014

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Synthesis, Structures, and Photochemistry of Tricarbonyl Metal Polyoxoanion Complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn)

Inorganic chemistry, 2013-01, Vol.52 (2), p.671-678

2013

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Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface

The journal of physical chemistry letters, 2024-05, Vol.15 (19), p.5070-5075

2024

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Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials

Journal of chemical theory and computation, 2023-09, Vol.19 (17), p.5690-5700

2023

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Vibrational Analysis of the H5O2 + Infrared Spectrum Using Molecular and Driven Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-03, Vol.110 (9), p.2933-2939

2006

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A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to Cn Clusters for n = 3-10, 20

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (36), p.7703-7713

2024

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A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to C n Clusters for n = 3-10, 20

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (36), p.7703-7713

2024

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Calculation of the Vibrational Spectra of H5O2 + and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (26), p.7671-7677

2009

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Surface passivation extends single and biexciton lifetimes of InP quantum dots

Chemical science (Cambridge), 2020-06, Vol.11 (22), p.5779-5789

2020

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On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio Data

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.37-45

2022

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Revisiting the N(N + 1)/2‐site s‐type Gaussian charge model for permutationally invariant polynomial fitting of global molecular tensor surfaces

International journal of quantum chemistry, 2023-06, Vol.123 (11), p.n/a

2023

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Driving of a Small Solvated Peptide in the IR and THz RangeA Comparative Study of Energy Flow

The journal of physical chemistry. B, 2012-08, Vol.116 (33), p.10020-10025

2012

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A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study

The Journal of chemical physics, 2022-10, Vol.157 (15), p.154303-154303

2022

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A polarizability driven ab initio molecular dynamics approach to stimulating Raman activity: Application to C20

Molecular physics, 2021-07, Vol.119 (14)

2021

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Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

The Journal of chemical physics, 2024-09, Vol.161 (9)

2024

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Doping of Colloidal Nanocrystals for Optimizing Interfacial Charge Transfer: A Double-Edged Sword

Journal of the American Chemical Society, 2024-08, Vol.146 (36), p.24925-24934

2024

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A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard

Communications chemistry, 2021-03, Vol.4 (1), p.33-7, Article 33

2021

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Computational Studies of the Geometry and Electronic Structure of an All-Inorganic and Homogeneous Tetra-Ru-Polyoxotungstate Catalyst for Water Oxidation and Its Four Subsequent One-Electron Oxidized Forms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-01, Vol.114 (1), p.535-542

2010

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The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

International journal of quantum chemistry, 2021-04, Vol.121 (8), p.n/a

2021

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An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

Journal of physical chemistry. C, 2021-03, Vol.125 (9), p.5116-5126

2021

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Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization

Size dependent charge separation and recombination in CsPbI3 perovskite quantum dots

A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

Quantum Confinement Theory of Auger-Assisted Biexciton Recombination Dynamics in Type‑I and Quasi Type-II Quantum Dots

Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis

Extending Metal-to-Polyoxometalate Charge Transfer Lifetimes: The Effect of Heterometal Location

Synthesis, Structures, and Photochemistry of Tricarbonyl Metal Polyoxoanion Complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn)

Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface

Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials

Vibrational Analysis of the H5O2 + Infrared Spectrum Using Molecular and Driven Molecular Dynamics

A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to Cn Clusters for n = 3-10, 20

A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to C n Clusters for n = 3-10, 20

Calculation of the Vibrational Spectra of H5O2 + and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations

Surface passivation extends single and biexciton lifetimes of InP quantum dots

On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio Data

Revisiting the N(N + 1)/2‐site s‐type Gaussian charge model for permutationally invariant polynomial fitting of global molecular tensor surfaces

Driving of a Small Solvated Peptide in the IR and THz RangeA Comparative Study of Energy Flow

A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study

A polarizability driven ab initio molecular dynamics approach to stimulating Raman activity: Application to C20

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Doping of Colloidal Nanocrystals for Optimizing Interfacial Charge Transfer: A Double-Edged Sword

A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard

Computational Studies of the Geometry and Electronic Structure of an All-Inorganic and Homogeneous Tetra-Ru-Polyoxotungstate Catalyst for Water Oxidation and Its Four Subsequent One-Electron Oxidized Forms

The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

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