Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning
Electronic structure methods based on quantum mechanics (QM) are widely employed in the
computational predictions of the molecular properties and optoelectronic properties of …
computational predictions of the molecular properties and optoelectronic properties of …
Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …
technological applications. For example, photoisomerization can allow a drug with a photo …
Conical intersection in chemiluminescence of cyclic peroxides
L Yue, YJ Liu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB
R Einsele, R Mitrić - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …
molecular aggregates in the framework of the long-range corrected time-dependent density …
Perspective on simplified quantum chemistry methods for excited states and response properties
We review recent developments in the framework of simplified quantum chemistry for excited
state and optical response properties (sTD-DFT) and present future challenges for new …
state and optical response properties (sTD-DFT) and present future challenges for new …
Machine learning accelerated photodynamics simulations
J Li, SA Lopez - Chemical Physics Reviews, 2023 - pubs.aip.org
Machine learning (ML) continues to revolutionize computational chemistry for accelerating
predictions and simulations by training on experimental or accurate but expensive quantum …
predictions and simulations by training on experimental or accurate but expensive quantum …
Trajectory surface hop** approach to condensed-phase nonradiative relaxation dynamics using divide-and-conquer spin-flip time-dependent density-functional …
Nonradiative relaxation of excited molecules is central to many crucial issues in
photochemistry. Condensed phases are typical contexts in which such problems are …
photochemistry. Condensed phases are typical contexts in which such problems are …
Fast nonadiabatic molecular dynamics via spin-flip time-dependent density-functional tight-binding approach: Application to nonradiative relaxation of …
Nonadiabatic dynamics around conical intersections between ground and excited states are
crucial to understand excited-state phenomena in complex chemical systems. With this …
crucial to understand excited-state phenomena in complex chemical systems. With this …
Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods
A novel energy decomposition analysis scheme, named DFTB-EDA, is proposed based on
the density functional based tight-binding method (DFTB/TD-DFTB), which is a semi …
the density functional based tight-binding method (DFTB/TD-DFTB), which is a semi …