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Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
Annu Rev Phys Chem. 2023 Apr 24;74:337-360. doi: 10.1146/annurev-physchem-062422-023532.ABSTRACTInteraction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Joseph P Heindel Kristina M Herman Sotiris S Xantheas Source Type: research

Ultrafast X-Ray Probes of Elementary Molecular Events
Annu Rev Phys Chem. 2023 Apr 24;74:73-97. doi: 10.1146/annurev-physchem-062322-051532.ABSTRACTElementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandw...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Daniel Keefer Stefano M Cavaletto J érémy R Rouxel Marco Garavelli Haiwang Yong Shaul Mukamel Source Type: research

Photodarkening, Photobrightening, and the Role of Color Centers in Emerging Applications of Lanthanide-Based Upconverting Nanomaterials
Annu Rev Phys Chem. 2023 Apr 24;74:415-438. doi: 10.1146/annurev-physchem-082720-032137.ABSTRACTUpconverting nanoparticles (UCNPs) compose a class of luminescent materials that utilize the unique wavelength-converting properties of lanthanide (Ln) ions for light-harvesting applications, photonics technologies, and biological imaging and sensing experiments. Recent advances in UCNP design have shed light on the properties of local color centers, both intrinsic and controllably induced, within these materials and their potential influence on UCNP photophysics. In this review, we describe fundamental studies of color centers ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Changhwan Lee P James Schuck Source Type: research

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
Annu Rev Phys Chem. 2023 Apr 24;74:337-360. doi: 10.1146/annurev-physchem-062422-023532.ABSTRACTInteraction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Joseph P Heindel Kristina M Herman Sotiris S Xantheas Source Type: research

Ultrafast X-Ray Probes of Elementary Molecular Events
Annu Rev Phys Chem. 2023 Apr 24;74:73-97. doi: 10.1146/annurev-physchem-062322-051532.ABSTRACTElementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandw...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Daniel Keefer Stefano M Cavaletto J érémy R Rouxel Marco Garavelli Haiwang Yong Shaul Mukamel Source Type: research

Photodarkening, Photobrightening, and the Role of Color Centers in Emerging Applications of Lanthanide-Based Upconverting Nanomaterials
Annu Rev Phys Chem. 2023 Apr 24;74:415-438. doi: 10.1146/annurev-physchem-082720-032137.ABSTRACTUpconverting nanoparticles (UCNPs) compose a class of luminescent materials that utilize the unique wavelength-converting properties of lanthanide (Ln) ions for light-harvesting applications, photonics technologies, and biological imaging and sensing experiments. Recent advances in UCNP design have shed light on the properties of local color centers, both intrinsic and controllably induced, within these materials and their potential influence on UCNP photophysics. In this review, we describe fundamental studies of color centers ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Changhwan Lee P James Schuck Source Type: research

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
Annu Rev Phys Chem. 2023 Apr 24;74:337-360. doi: 10.1146/annurev-physchem-062422-023532.ABSTRACTInteraction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Joseph P Heindel Kristina M Herman Sotiris S Xantheas Source Type: research

Ultrafast X-Ray Probes of Elementary Molecular Events
Annu Rev Phys Chem. 2023 Apr 24;74:73-97. doi: 10.1146/annurev-physchem-062322-051532.ABSTRACTElementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandw...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Daniel Keefer Stefano M Cavaletto J érémy R Rouxel Marco Garavelli Haiwang Yong Shaul Mukamel Source Type: research

Photodarkening, Photobrightening, and the Role of Color Centers in Emerging Applications of Lanthanide-Based Upconverting Nanomaterials
Annu Rev Phys Chem. 2023 Apr 24;74:415-438. doi: 10.1146/annurev-physchem-082720-032137.ABSTRACTUpconverting nanoparticles (UCNPs) compose a class of luminescent materials that utilize the unique wavelength-converting properties of lanthanide (Ln) ions for light-harvesting applications, photonics technologies, and biological imaging and sensing experiments. Recent advances in UCNP design have shed light on the properties of local color centers, both intrinsic and controllably induced, within these materials and their potential influence on UCNP photophysics. In this review, we describe fundamental studies of color centers ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Changhwan Lee P James Schuck Source Type: research

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
Annu Rev Phys Chem. 2023 Apr 24;74:337-360. doi: 10.1146/annurev-physchem-062422-023532.ABSTRACTInteraction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Joseph P Heindel Kristina M Herman Sotiris S Xantheas Source Type: research

Ultrafast X-Ray Probes of Elementary Molecular Events
Annu Rev Phys Chem. 2023 Apr 24;74:73-97. doi: 10.1146/annurev-physchem-062322-051532.ABSTRACTElementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandw...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Daniel Keefer Stefano M Cavaletto J érémy R Rouxel Marco Garavelli Haiwang Yong Shaul Mukamel Source Type: research

Photodarkening, Photobrightening, and the Role of Color Centers in Emerging Applications of Lanthanide-Based Upconverting Nanomaterials
Annu Rev Phys Chem. 2023 Apr 24;74:415-438. doi: 10.1146/annurev-physchem-082720-032137.ABSTRACTUpconverting nanoparticles (UCNPs) compose a class of luminescent materials that utilize the unique wavelength-converting properties of lanthanide (Ln) ions for light-harvesting applications, photonics technologies, and biological imaging and sensing experiments. Recent advances in UCNP design have shed light on the properties of local color centers, both intrinsic and controllably induced, within these materials and their potential influence on UCNP photophysics. In this review, we describe fundamental studies of color centers ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Changhwan Lee P James Schuck Source Type: research

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
Annu Rev Phys Chem. 2023 Apr 24;74:337-360. doi: 10.1146/annurev-physchem-062422-023532.ABSTRACTInteraction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Joseph P Heindel Kristina M Herman Sotiris S Xantheas Source Type: research

Ultrafast X-Ray Probes of Elementary Molecular Events
Annu Rev Phys Chem. 2023 Apr 24;74:73-97. doi: 10.1146/annurev-physchem-062322-051532.ABSTRACTElementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandw...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Daniel Keefer Stefano M Cavaletto J érémy R Rouxel Marco Garavelli Haiwang Yong Shaul Mukamel Source Type: research

Photodarkening, Photobrightening, and the Role of Color Centers in Emerging Applications of Lanthanide-Based Upconverting Nanomaterials
Annu Rev Phys Chem. 2023 Apr 24;74:415-438. doi: 10.1146/annurev-physchem-082720-032137.ABSTRACTUpconverting nanoparticles (UCNPs) compose a class of luminescent materials that utilize the unique wavelength-converting properties of lanthanide (Ln) ions for light-harvesting applications, photonics technologies, and biological imaging and sensing experiments. Recent advances in UCNP design have shed light on the properties of local color centers, both intrinsic and controllably induced, within these materials and their potential influence on UCNP photophysics. In this review, we describe fundamental studies of color centers ...
Source: Annual Review of Physical Chemistry - April 24, 2023 Category: Chemistry Authors: Changhwan Lee P James Schuck Source Type: research