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A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (42), p.9861-9869

2014

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Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)–Phenanthroline Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.7026-7037

2015

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Solvent-Induced Luminescence Quenching: Static and Time-Resolved X‑Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4591-4601

2013

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Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG)

Journal of the American Society for Mass Spectrometry, 2015-09, Vol.26 (9), p.1444-1454

2015

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X‑ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (40), p.9411-9418

2014

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Photoemission and photoionization time delays and rates

Structural Dynamics, 2017-11, Vol.4 (6), p.061502-061502

2017

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A closer look into G protein coupled receptor activation: X-ray crystallography and long-scale molecular dynamics simulations

Current medicinal chemistry, 2012-03, Vol.19 (8), p.1135

2012

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Probing wavepacket dynamics using ultrafast x-ray spectroscopy

Journal of physics. B, Atomic, molecular, and optical physics, 2015-11, Vol.48 (21), p.214001-214011

2015

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X‑ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (2), p.361-369

2013

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Characterization of the Photochemical Properties of 5‑Benzyluracil via Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (20), p.3909-3917

2017

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Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

Wiley interdisciplinary reviews. Computational molecular science, 2023-01, Vol.13 (1), p.e1623-n/a

2023

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A wavelet analysis for the X-ray absorption spectra of molecules

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014104-014104

2013

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Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study

Structural dynamics (Melville, N.Y.), 2014-03, Vol.1 (2), p.024901-024901

2014

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A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

Physical chemistry chemical physics : PCCP, 2003-11, Vol.5 (21), p.4798-4805

2003

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Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

Chemical physics, 2013-01, Vol.410, p.25-30

2013

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Optical properties of molecules in solution via hybrid TDDFT/MM simulations

International journal of quantum chemistry, 2005, Vol.101 (6), p.671-682

2005

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Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics

Energy & environmental science, 2021-10, Vol.14 (1), p.5552-5562

2021

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A comparative theoretical study of dipeptide solvation in water

Journal of computational chemistry, 2006-04, Vol.27 (5), p.672-684

2006

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Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations

Proteins, structure, function, and bioinformatics, 2003-08, Vol.52 (2), p.212-224

2003

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A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations

The Journal of chemical physics, 2002-04, Vol.116 (16), p.6941-6947

2002

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Molecular Dynamics Studies of Caspase-3

Biophysical journal, 2003-04, Vol.84 (4), p.2207-2215

2003

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Optimization of effective atom centered potentials for london dispersion forces in density functional theory

Physical review letters, 2004-10, Vol.93 (15), p.153004.1-153004.4, Article 153004

2004

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A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations

Journal of biological inorganic chemistry, 2000-04, Vol.5 (2), p.236-250

2000

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Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

Organometallics, 2005-04, Vol.24 (9), p.2114-2123

2005

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D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

The journal of physical chemistry. B, 2002-07, Vol.106 (29), p.7300-7307

2002

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A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline

Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)–Phenanthroline Complexes

Solvent-Induced Luminescence Quenching: Static and Time-Resolved X‑Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG)

X‑ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

Photoemission and photoionization time delays and rates

A closer look into G protein coupled receptor activation: X-ray crystallography and long-scale molecular dynamics simulations

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

X‑ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Characterization of the Photochemical Properties of 5‑Benzyluracil via Time-Dependent Density Functional Theory

Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

A wavelet analysis for the X-ray absorption spectra of molecules

Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study

A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics

A comparative theoretical study of dipeptide solvation in water

Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations

A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations

Molecular Dynamics Studies of Caspase-3

Optimization of effective atom centered potentials for london dispersion forces in density functional theory

A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

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