Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
The challenge of non-covalent interactions: Theory meets experiment for reconciling accuracy and interpretation
In the past decade, many gas-phase spectroscopic investigations have focused on the
understanding of the nature of weak interactions in model systems. Despite the fact that non …
understanding of the nature of weak interactions in model systems. Despite the fact that non …
Mechanism and dynamics of photodecarboxylation catalyzed by lactate monooxygenase
Photoenzymes are a rare class of biocatalysts that use light to facilitate chemical reactions.
Many of these catalysts utilize a flavin cofactor to absorb light, suggesting that other …
Many of these catalysts utilize a flavin cofactor to absorb light, suggesting that other …
Origins of the pH-Responsive photoluminescence of peptide-functionalized Au nanoclusters
Ultrasmall peptide-protected gold nanoclusters are a promising class of bioresponsive
material exhibiting pH-sensitive photoluminescence. We present a theoretical insight into …
material exhibiting pH-sensitive photoluminescence. We present a theoretical insight into …
Integration of quantum chemistry, statistical mechanics, and artificial intelligence for computational spectroscopy: The UV–vis spectrum of TEMPO radical in different …
The ongoing integration of quantum chemistry, statistical mechanics, and artificial
intelligence is paving the route toward more effective and accurate strategies for the …
intelligence is paving the route toward more effective and accurate strategies for the …
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
The excited-state dynamics of chromophores in complex environments determine a range of
vital biological and energy capture processes. Time-resolved, multidimensional optical …
vital biological and energy capture processes. Time-resolved, multidimensional optical …
PyMM: An open-source python program for QM/MM simulations based on the perturbed matrix method
Quantum mechanical/molecular mechanics (QM/MM) methods are important tools in
molecular modeling as they are able to couple an extended phase space sampling with an …
molecular modeling as they are able to couple an extended phase space sampling with an …
Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational …
The established pillars of computational spectroscopy are theory and computer based
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
Tuning proton transfer thermodynamics in SARS-CoV-2 main protease: implications for catalysis and inhibitor design
The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT)
from Cys145 to His41. The same PT is likely also required for the covalent binding of some …
from Cys145 to His41. The same PT is likely also required for the covalent binding of some …
Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces
B Barcza, ÁB Szirmai, A Tajti, JF Stanton… - Journal of Chemical …, 2023 - ACS Publications
While Coupled-Cluster methods have been proven to provide an accurate description of
excited electronic states, the scaling of the computational costs with the system size limits …
excited electronic states, the scaling of the computational costs with the system size limits …