We present very high-accuracy fully nonadiabatic calculated values for the dipole moments for the ground states of LiH and LiD. These results were calculated via numerical differentiation of the energy obtained at different electric field strengths. The values for the energy were obtained from variational optimization with analytical gradients of the wave function expanded in a basis of explicitly correlated floating s-type Gaussian functions. The values obtained for LiH and LiD, 2.3140 and 2.3088 a.u., are nearly identical to those obtained by experiment.
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http://dx.doi.org/10.1103/PhysRevLett.88.033002 | DOI Listing |
Mov Disord
October 2024
Department of Human Genetics, McGill University, Montréal, Canada.
Background: Levodopa-induced dyskinesia (LID) is a common adverse effect of levodopa, one of the main therapeutics used to treat the motor symptoms of Parkinson's disease (PD). Previous evidence suggests a connection between LID and a disruption of the dopaminergic system as well as genes implicated in PD, including GBA1 and LRRK2.
Objectives: Our goal was to investigate the effects of genetic variants on risk and time to LID.
Parkinsonism Relat Disord
September 2024
Biomedical Data Science, Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Esch-sur-Alzette, Luxembourg. Electronic address:
Background: Prolonged levodopa treatment in Parkinson's disease (PD) often leads to motor complications, including levodopa-induced dyskinesia (LID). Despite continuous levodopa treatment, some patients do not develop LID symptoms, even in later stages of the disease.
Objective: This study explores machine learning (ML) methods using baseline clinical characteristics to predict the development of LID in PD patients over four years, across multiple cohorts.
J Phys Chem A
December 2023
School of Chemistry, University of Hyderabad, Hyderabad 500046, India.
Coriolis-coupled quantum mechanical (QM-CC) and quasi-classical trajectory (QCT) calculations are carried out to investigate the dynamics of the H(D) + LiH( = 0, = 0) → H(HD) (', ') + Li reactions on the ground electronic state potential energy surface reported by Martinazzo et al. (Martinazzo et al., , , 11241).
View Article and Find Full Text PDFmedRxiv
September 2023
Department of Human Genetics, McGill University, Montréal, QC, Canada.
Background: Levodopa-induced dyskinesia (LID) is a common adverse effect of levodopa, one of the main therapeutics used to treat the motor symptoms of Parkinson's disease (PD). Previous evidence suggests a connection between LID and a disruption of the dopaminergic system as well as genes implicated in PD, including and .
Objectives: To investigate the effects of genetic variants on risk and time to LID.
J Phys Condens Matter
October 2012
Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, Châtenay-Malabry, France.
Molecular dynamics (MD) simulations have been carried out to study isotope effects in lithium hydride and lithium deuteride crystals. Quantum effects on nuclear motion have been included through a quantum thermal bath (QTB). The interatomic forces were described either within the density functional theory (DFT) in the generalized gradient approximation (GGA) or by the phenomenological approach using the shell model.
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