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Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024110-024110

2018

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Optimization of Plasmonic-Organic Hybrid Electro-Optics

Journal of lightwave technology, 2018-11, Vol.36 (21), p.5036-5047

2018

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IEEE_Xplore

Erratum: “Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution” [J. Chem. Phys. 148, 024110 (2018)]

The Journal of chemical physics, 2018-02, Vol.148 (7), p.079901-079901

2018

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Simulating Nuclear and Electronic Quantum Effects in Enzymes

Methods in enzymology, 2016, Vol.577, p.389-418

2016

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Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-02, Vol.111 (7), p.1319-1327

2007

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TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2021-03, Vol.11 (2), p.e1494-n/a

2021

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Frequency and Solvent Dependence of Nonlinear Optical Properties of Molecules

Journal of physical chemistry. C, 2008-05, Vol.112 (21), p.8016-8021

2008

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Influence of Isomerization on Nonlinear Optical Properties of Molecules

The journal of physical chemistry. B, 2006-07, Vol.110 (27), p.13512-13522

2006

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Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

The Journal of chemical physics, 2018-01, Vol.148 (2)

2018

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Factors Controlling the Barriers to Degenerate Hydrogen Atom Transfers

Journal of the American Chemical Society, 2005-04, Vol.127 (16), p.5794-5795

2005

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Aromaticity with a Twist: Möbius [4n]Annulenes

Organic letters, 2002-10, Vol.4 (20), p.3431-3434

2002

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Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (15), p.3024-3029

2004

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Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.5092-5106

2012

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Time-dependent density functional theory Ehrenfest dynamics:Collisions between atomic oxygen and graphite clusters

The Journal of chemical physics, 2007-04, Vol.126 (13), p.134307-134307-7

2007

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Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)hetero-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic Activity

Journal of the American Chemical Society, 2008-08, Vol.130 (32), p.10565-10575

2008

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Molecular polariton electroabsorption

Nature communications, 2022-12, Vol.13 (1), p.7937-7937, Article 7937

2022

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Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics

The journal of physical chemistry letters, 2013-09, Vol.4 (17), p.2914-2918

2013

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Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

Optimization of Plasmonic-Organic Hybrid Electro-Optics

Erratum: “Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution” [J. Chem. Phys. 148, 024110 (2018)]

Simulating Nuclear and Electronic Quantum Effects in Enzymes

Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Frequency and Solvent Dependence of Nonlinear Optical Properties of Molecules

Influence of Isomerization on Nonlinear Optical Properties of Molecules

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

Factors Controlling the Barriers to Degenerate Hydrogen Atom Transfers

Aromaticity with a Twist: Möbius [4n]Annulenes

Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Time-dependent density functional theory Ehrenfest dynamics:Collisions between atomic oxygen and graphite clusters

Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)hetero-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic Activity

Molecular polariton electroabsorption

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics

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