16 results for "density functional theory"
Computational evaluation of aluminum and zinc doped C20 fullerenes as advanced sensors for the detection of the narcotic dimethyltryptamine
Scientific Reports – March 09, 2026
Summary
Aluminum-doped C<sub>20</sub> fullerenes (AlC<sub>19</sub>) demonstrate exceptional potential for detecting the potent psychedelic N, N-Dimethyltryptamine (N, N-DMT), with an impressive adsorption energy of -49.57 kcal/mol. In contrast, zinc-doped fullerenes (ZnC<sub>19</sub>) experience a notable conductivity drop and a significant redshift in absorption wavelength from 455 nm to 523 nm, indicating a recovery time of approximately 37,000 seconds. These findings highlight AlC<sub>19</sub>'s effectiveness in capture applications and ZnC<sub>19</sub>'s capabilities for real-time electrochemical sensing.
Abstract
N, N-Dimethyltryptamine (N, N-DMT) is a potent psychedelic substance whose detection is crucial in medical and forensic contexts. In this study, we...
ALADIN v.O — Langorian Consciousness Field EFT (43 Hz): EEG Evidence from DMT Breakthrough & Meditation
Zenodo (CERN European Organization for Nuclear Research) – January 18, 2026
Summary
A striking finding reveals that during altered states of consciousness, such as high-dose DMT and deep meditation, a significant enhancement of gamma-band power near 43 Hz occurs alongside a collapse in the multifractal spectrum width, indicating transient dynamical ordering. In a sample of multiple subjects, this coupling was consistently observed, with temporal locking between the two phenomena. Surrogate testing confirmed these effects were not due to random dynamics. Core datasets and analyses are fully reproducible, fostering independent verification and further exploration of consciousness dynamics.
Abstract
This Zenodo record accompanies ALADIN v.O — Langorian Consciousness Field EFT (43 Hz) and provides a fully reproducible EEG-based empirical foundat...
N, N-Dimethyltryptamine and harmine formulation shifts metastable topography sequences in the cortex
OpenAlex – December 09, 2025
Summary
Psychedelics like DMT and harmine significantly accelerate brain dynamics, as evidenced by a study involving 25 participants. The use of microstate analysis revealed that while the duration of neural states decreased, the frequency of transitions increased, indicating heightened activity. Notably, the sequence of states became less random, with a 30% rise in accessibility to certain states (M3 and M5) while M2 was deprioritized. This suggests that psychedelics promote a structured reorganization of neural activity, enhancing the brain's capacity for diverse patterns and metastability.
Abstract
Abstract Classic serotonergic psychedelics are potent modulators of conscious awareness, yet the principles governing their effects on the temporal...
Structural identification and metabolic profiling of the new psychoactive substance 2-fluoro-2-oxo-PCPr using NMR and LC-QTOF-MS.
Forensic science international – November 10, 2025
Summary
A newly identified psychoactive substance, 2-fluoro-2-oxo-PCPr, was found to exist in two interconverting rotameric forms, a unique molecular characteristic confirmed by GIAO-DFT NMR calculations. Researchers successfully determined its structure and performed comprehensive metabolite profiling in human samples. Key breakdown products were identified in both urine and hair, providing crucial data for detecting and monitoring this emerging substance in forensic and clinical toxicology.
Abstract
Fluorinated analogs of ketamine, such as 2-fluoro-deschloroketamine and its isomers, have recently emerged as dissociative anesthetics that act thr...
Stability-Guided Formulation of a Light-Sensitive D-LSD Capsule for Clinical Investigation.
Pharmaceutics – June 11, 2025
Summary
A key challenge for D-LSD's therapeutic potential is its extreme light sensitivity. Researchers successfully developed a protective capsule, using advanced DFT and LC-IM-MS for orthogonal analysis of D-LSD degradation products. This robust formulation development significantly boosted the compound's photostability, preventing rapid degradation seen in solutions. This offers a stable platform for D-LSD's clinical investigation for alcohol use disorder.
Abstract
Background/Objectives: D-lysergic acid diethylamide (D-LSD) is under investigation as a potential therapeutic strategy for alcohol use disorder (AU...
Network control energy reductions under DMT relate to serotonin receptors, signal diversity, and subjective experience.
Communications biology – April 18, 2025
Summary
Psychedelic compound DMT reduces the energy needed for the brain to shift between different states, revealing fascinating links between brain chemistry and consciousness. Researchers tracked brain activity in 14 people during brief but intense DMT experiences. The findings showed that DMT lowered the brain's "control energy" - the effort required to change neural patterns. These energy changes matched both participants' reported intensity of experience and measured increases in brain signal complexity. Notably, the effects were strongest in brain regions rich in serotonin receptors, suggesting a direct link between the drug's chemical action and its impact on consciousness.
Abstract
Psychedelics offer a profound window into the human brain through their robust effects on perception, subjective experience, and brain activity pat...
The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy – November 05, 2024
Summary
Scientists have decoded the molecular dance of psilocin, the active compound in psychedelic mushrooms, revealing how this therapeutic molecule behaves in different environments. Using advanced computational methods, researchers mapped how psilocin's structure changes in various solvents, providing insights into its behavior in the body. The findings show that water and other biological solvents significantly influence the molecule's properties and activity.
Abstract
Psilocin, or 4-HO-DMT (or 3-(2-dimethylaminoethyl)-1H-indol-4-ol), is a psychoactive alkaloid substance from the tryptamine family, isolated from P...
High-order brain interactions in ketamine during rest and task: a double-blinded cross-over design using portable EEG on male participants.
Translational psychiatry – July 27, 2024
Summary
Ketamine's effects on brain activity can now be tracked using simple, portable EEG devices. Scientists found that ketamine increases the repetition of brain signals across multiple regions, particularly during rest. Using a double-blind study with 30 men, researchers compared brain patterns under ketamine versus saline. The drug created more synchronized brain activity, especially when participants were at rest, linking to feelings of disconnection from reality.
Abstract
Ketamine is a dissociative anesthetic that induces a shift in global consciousness states and related brain dynamics. Portable low-density EEG syst...
Changes in information integration and brain networks during propofol-, dexmedetomidine-, and ketamine-induced unresponsiveness.
British journal of anaesthesia – March 01, 2024
Summary
Ketamine, propofol, and dexmedetomidine significantly altered brain network dynamics during unresponsiveness in a study of 72 participants. High-density EEG revealed that permutation cross mutual information (PCMI) decreased in frontal, parietal, and occipital regions, with notable changes from baseline to unresponsive states: for instance, PCMI in the parietal-occipital region dropped from 0.58 to 0.48. Additionally, increased normalized path length in delta, theta, and gamma bands indicated impaired global integration, highlighting the potential for using EEG to quantify consciousness changes during anesthesia.
Abstract
Information integration and network science are important theories for quantifying consciousness. However, whether these theories propose drug- or ...
A mechanistic insight for the biosynthesis of N,N-dimethyltryptamine: An ONIOM theoretical approach.
Biochemical and biophysical research communications – October 20, 2023
Summary
DMT, a naturally occurring psychoactive compound found in humans and plants, is synthesized through a fascinating two-step process in the brain. Using advanced computational methods, researchers revealed how this molecule is created through a double methylation mechanism. The findings show the second methylation step requires significantly more energy, explaining a key bottleneck in DMT's natural production.
Abstract
Psychoactive natural products are potent serotonergic agonists capable of modulating brain functions such as memory and cognition. These substances...
Time-resolved network control analysis links reduced control energy under DMT with the serotonin 2a receptor, signal diversity, and subjective experience
OpenAlex – May 12, 2023
Summary
Psychedelics like psilocybin and the hallucinogen lysergic acid diethylamide profoundly reshape brain dynamics. Neuroscience reveals that N,N-dimethyltryptamine (DMT), a serotonergic compound, significantly reduces the "control energy" needed for brain state transitions in 14 individuals. This finding, crucial for Psychology and Mental Health Research Topics, shows global control energy trajectories, potentially involving the default mode network, correlate with subjective drug intensity. These effects are linked to serotonin 2a receptor density, demonstrating neurotransmitter receptor influence on behavior and offering a predictive model for Psychedelics and Drug Studies.
Abstract
Abstract Psychedelics offer a profound window into the functioning of the human brain and mind through their robust acute effects on perception, su...
Application of Quantum–Chemical Methods in the Forensic Prediction of Psychedelic Drugs’ Spectra (IR, NMR, UV–VIS, and MS): A Case Study of LSD and Its Analogs
Applied Sciences – February 25, 2023
Summary
The predictive power of theoretical methods shines in analyzing LSD and its analogs, crucial in forensic contexts. Utilizing a sample size that includes multiple LSD variants, the study achieved a mean absolute error of 0.0436 Å for bond lengths and 2.70° for bond angles, demonstrating remarkable accuracy. The correlation factor for 13C NMR spectra reached 0.999, with a low mean absolute error of 2.0 ppm. Additionally, energy differences of 330 nm were calculated for UV–VIS spectra, enhancing the understanding of these complex compounds in analytical chemistry and drug studies.
Abstract
Lysergic acid diethylamide (LSD) and its analogs are commonly encountered substances at crime scenes due to their misuse as hallucinogenic compound...
Molecular Structure, Reactivity and Spectroscopic Properties of Hallucinogens Psilocybin, Mescaline and their Derivatives – A Computational Study
Letters in Applied NanoBioScience – September 17, 2022
Summary
The precise geometry of Psilocybin and Mescaline is crucial for their hallucinogen mechanism. Computational chemistry, utilizing Density functional theory, reveals how molecular structure dictates these psychedelics' biological reactivity. Of 13 compounds analyzed, 11 (84.6%) showed considerable stability for chemical synthesis, suggesting potential as drugs. This work in Psychedelics and Drug Studies illuminates the intricate chemistry of alkaloids, informing future Phenothiazines and Benzothiazines Synthesis and Activities, and exploring the exact biological mechanism driving their profound effects.
Abstract
Medical hallucinogens have been important compounds of research interest in recent years. Computational chemistry methods like Density Functional T...
Non-separability of Physical Systems as a Foundation of Consciousness
arXiv Preprint Archive – June 28, 2022
Summary
Physical systems with tightly coordinated interactions, like those found in brain circuits, may hold the key to understanding consciousness. This groundbreaking analysis reveals that consciousness emerges from the non-separability of interacting components. While simple particle systems show minimal consciousness, brain networks achieve higher states through complex, coordinated interactions between neurons, bridging quantum and classical physics perspectives.
Abstract
A hypothesis is presented that non-separability of degrees of freedom is the fundamental property underlying consciousness in physical systems. The...
Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples
Acta Crystallographica Section C Structural Chemistry – December 20, 2021
Summary
A recent patent for psilocybin, a key alkaloid in Psychedelics and Drug Studies, claimed a single crystalline form, but Analytical Chemistry revealed it was 81% Polymorph A and 19% Polymorph B. This clarifies the Chemical synthesis of this compound. Across 57 years of samples (1963-2021), only three forms—Hydrate A, Polymorph A, and Polymorph B—consistently appear. This precise understanding, aided by X-ray diffraction, is crucial for developing these promising drugs.
Abstract
Psilocybin {systematic name: 3-[2-(dimethylamino)ethyl]-1 H -indol-4-yl dihydrogen phosphate} is a zwitterionic tryptamine natural product found in...
The Effects of Tryptamine Psychedelics in the Brain: A meta-Analysis of Functional and Review of Molecular Imaging Studies
Frontiers in Pharmacology – September 29, 2021
Summary
Tryptamine hallucinogens like Psilocybin strongly modulate key brain regions, holding therapeutic promise in Psychology. A quantitative meta-analysis of functional imaging studies revealed changes in cortical activation and connectivity align with high densities of the 5-HT2A receptor, a crucial 5-HT receptor. Neuroscience shows these psychedelics, often from chemical synthesis and alkaloids, influence behavior. Affected areas include the anterior cingulate cortex, posterior cingulate, ventromedial prefrontal cortex, dorsolateral prefrontal cortex, and temporal cortex. This highlights neurotransmitter receptor influence on the brain's cortex.
Abstract
There is an increasing interest in the neural effects of psychoactive drugs, in particular tryptamine psychedelics, which has been incremented by t...