Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies

Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian

(2021) Patrick E. Schneider et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons

(2021) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics

(2021) Luning Zhao et al.   Journal of Physical Chemistry Letters

Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost

(2020) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?

(2020) Jun Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation

(2020) Luning Zhao et al.   Journal of Physical Chemistry Letters

Development of nuclear basis sets for multicomponent quantum chemistry methods

(2020) Qi Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency and Time Domain Nuclear–Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic–Protonic Double Excitations

(2020) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Nuclear–electronic orbital Ehrenfest dynamics

(2020) Luning Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

(2019) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancing the applicability of multicomponent time-dependent density functional theory

(2019) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

(2019) Zhen Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies

(2018) Yang Yang et al.   Journal of Physical Chemistry Letters

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

(2018) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework

(2018) Fabijan Pavošević et al.   Journal of Chemical Theory and Computation

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

(2017) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

(2017) Kurt R. Brorsen et al.   Journal of Physical Chemistry Letters

Charge transfer in time-dependent density functional theory

(2017) Neepa T Maitra   JOURNAL OF PHYSICS-CONDENSED MATTER

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

(2016) John M. Herbert et al.   ACCOUNTS OF CHEMICAL RESEARCH

Time-dependent density functional theory for charge-transfer dynamics: review of the causes of failure and success*

(2016) Johanna I. Fuks   EUROPEAN PHYSICAL JOURNAL B

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

(2015) Sharon Hammes-Schiffer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Long-range correction for density functional theory

(2013) Takao Tsuneda et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

(2012) Nina O. C. Winter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process

(2011) Ji Eon Kwon et al.   ADVANCED MATERIALS

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study

(2010) Juan Manuel Ortiz-Sánchez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

(2010) Benjamin Auer et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

(2009) Takayoshi Ishimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Properties of the exact universal functional in multicomponent density functional theory

(2009) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted

(2009) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS