A5056711547- Advanced Chemical Physics Studies
- Climate Change and Health Impacts
- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- Molecular spectroscopy and chirality
- Retinal Development and Disorders
- Chronic Kidney Disease and Diabetes
- Molecular Junctions and Nanostructures
- Acute Myocardial Infarction Research
- Magnetic and transport properties of perovskites and related materials
- Lipoproteins and Cardiovascular Health
- Protease and Inhibitor Mechanisms
- Thermoregulation and physiological responses
- Cellular transport and secretion
- Dialysis and Renal Disease Management
- Advanced NMR Techniques and Applications
- Retinal Diseases and Treatments
- X-ray Spectroscopy and Fluorescence Analysis
- Blood Coagulation and Thrombosis Mechanisms
- Crystallography and molecular interactions
- Machine Learning in Materials Science
- Cardiac Imaging and Diagnostics
- Advanced Thermodynamics and Statistical Mechanics
- Sphingolipid Metabolism and Signaling
- Photoreceptor and optogenetics research
Lund University
2004-2024
Action Network
2017-2024
Skåne University Hospital
2020-2024
University of Oslo
2011-2020
Karolinska Institutet
2017
Universidad Católica de El Salvador
2017
657 Oslo
2015-2016
University of Nottingham
2014
Norwegian Computing Center
2013
Vrije Universiteit Amsterdam
2010-2012
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels theory. Apart from total energy, wide variety properties may be calculated using these electronic-structure models. Molecular gradients Hessians are available geometry optimizations, dynamics, vibrational studies, whereas magnetic resonance optical...
We demonstrate how the functional derivatives appearing in perturbative time-dependent density theory can be calculated using automatic differentiation. The approach starts from a computer implementation of exchange-correlation energy functional, which arbitrary-order are generated automatically. Automatic differentiation is shown to provide an accurate, general, and efficient higher-order that easy maintain. When used combination with response solver, methodology allows us generate functions theory.
With the increasing interest in compounds containing heavier elements, experimental and theoretical community requires computationally efficient approaches capable of simultaneous non-perturbative treatment relativistic, spin-polarization, electron correlation effects. The ReSpect program has been designed with this goal mind developed to perform relativistic density functional theory (DFT) calculations on molecules solids at quasirelativistic two-component (X2C Hamiltonian) fully...
Objective The aim of this study was to assess the potential reduce kidney function damage during implementation a water, rest, shade (WRS) and efficiency intervention program among sugarcane workers. Methods A WRS adapted from US Occupational Safety Health Administration (OSHA) coupled with an began two months into 5-month harvest. One groups workers studied provided portable water reservoirs, mobile shaded tents, scheduled rest periods. data (anthropometric questionnaires), blood, urine...
We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy is utilized to implement mGGAs in framework Kohn–Sham current functional theory (KS-CDFT). unique feature nonperturbative these ability seamlessly explore a wide range magnetic fields up 1 au (∼235 kT) strength. CDFT based on TPSS and B98 forms are investigated, their...
Background: Chronic kidney disease of non-traditional origin (CKDnt) is common among Mesoamerican sugarcane workers. Recurrent heat stress and dehydration a leading hypothesis. Evidence indicate key role inflammation. Methods: Starting in sports pathophysiology literature, we develop theoretical framework how strenuous work could induce We describe the release pro-inflammatory substances from leaky gut and/or injured muscle, alone or combination with tubular fructose uric acid, aggravation...
Objectives To assess if improvement of working conditions related to heat stress was associated with improved kidney health outcomes among sugarcane harvest workers in Chichigalpa, Nicaragua, a region heavily affected by the epidemic chronic disease non-traditional origin. Methods Based on our findings during 2017–2018 (harvest 1), recommendations that enhanced rest schedule and access hydration shade were given before 2018–2019 2). Actual work 2 then observed. Serum creatinine (SCr)...
Familial defective apolipoprotein B100 (FDB) is a genetic disorder in which low density lipoproteins (LDL) bind defectively to the LDL receptor, resulting hypercholesterolemia and premature atherosclerosis. FDB caused by mutation (R3500Q) that changes conformation of (apo) near receptor-binding site. We previously showed arginine, not simply positive charge, at residue 3500 essential for normal receptor binding carboxyl terminus apoB100 necessary mutations affecting arginine disrupt binding....
A polarization propagator for x-ray spectra is outlined and implemented in density functional theory. It rests on a formulation of resonant-convergent first-order approach which makes it possible to directly calculate the absorption cross section at particular frequency without explicitly addressing excited states. The quality predicted spectrum relates only type applied any separate treatment dynamical relaxation effects.
The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for electronic spectrum UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) SAOP model potential have investigated, as relative importance adiabatic local approximation (ALDA) to kernel. vertical excitation energies compared with reference data obtained using accurate wave-function (WFT) methods.
We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study both response properties and effects strong fields, using either standard density functionals or current-density functionals-the is first fully self-consistent latter for molecules. Pilot applications presented finite-field calculation molecular magnetizabilities, hypermagnetizabilities,...
To examine the association between workload and kidney injury in a fieldworker cohort with different levels of physically demanding work over sugarcane harvest, to assess whether existing heat prevention efforts at leading occupational safety health programme are sufficient mitigate injury.Biological questionnaire data were collected before (n=545) end (n=427) harvest among field support staff (low workload), drip irrigation workers (moderate), seed cutters (high) burned (very high)....
The selection of basic variables in current-density-functional theory and formal properties the resulting formulations are critically examined. Focus is placed on extent to which Hohenberg-Kohn theorem, constrained-search approach, Lieb's formulation (in terms convex concave conjugation) standard density-functional can be generalized provide foundations for theory. For well-known case with gauge-dependent paramagnetic current density as a variable, we find that total energy functional not...
The C K-edge photoabsorption and 1s core-level photoemission of pentacene (C22H14) free molecules are experimentally measured, calculated by self-consistent-field static-exchange approximation ab initio methods. Six nonequivalent atoms present in the molecule contribute to spectrum. complex near-edge structures carbon absorption spectrum two main groups discrete transitions between 283 288 eV photon energy, due pi* virtual orbitals, broader at higher involving sigma* orbitals. sharp empty...
The one-photon absorption cross sections of molecular systems have been determined in the high-energy region from imaginary part electric dipole polarizability tensor. In contrast to commonly adopted state-specific methodologies, complex polarization propagator approach does not require explicit consideration excited states and it is open-ended towards multiphoton absorption. It shown that electronic relaxation core-hole state well accounted for present with use standard density-functional...
We give an account of some recent advances in the development ab initio methods for calculation molecular response properties, involving electric, magnetic, and geometric perturbations. Particular attention is given to properties which basis functions depend explicitly both on time applied perturbations such as nuclear displacements or external magnetic fields when London atomic orbitals are used. summarize a general framework based quasienergy arbitrary-order using elements density matrix...
The sources of error in the calculation nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined. Highly accurate Kohn-Sham wave functions obtained from coupled-cluster electron density and used to define accurate-but current independent-density-functional constants. These new reference values, tandem with high-accuracy constants, provide a benchmark for assessment errors common approximations. In particular role arising diamagnetic paramagnetic...
We present the first analytic implementation of cubic and quartic force constants at level Kohn–Sham density-functional theory. The is based on an open-ended formalism for evaluation energy derivatives in atomic-orbital basis. relies availability codes one- two-electron integrals differentiated with respect to nuclear displacements as well automatic differentiation exchange–correlation kernels. use generalized second-order vibrational perturbation theory calculate fundamental frequencies...
We outline an approach within time-dependent density functional theory that predicts x-ray spectra on absolute scale. The rests a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for self-interaction energy core orbital. This makes it possible to directly calculate absorption cross section at particular frequency without explicitly addressing excited-state spectrum. correction employed...
Altered protease activity is considered important for tumour invasion and metastasis, processes in which the cysteine proteases cathepsin B L are involved. Their natural inhibitor cystatin C a secreted protein, suggesting that it functions to control extracellular activity. Because cystatins added cell cultures can inhibit polio, herpes simplex coronavirus replication, intracellular processes, internalization regulation of by should be considered. The extension, mechanism biological...
Abstract Background Epidemiological associations between maternal concentrations of perfluoroalkyl substances (PFAS) and birth weight are inconsistent. There is concern that studies based on samples collected in late pregnancy may be confounded by kidney function but the relation pregnancy-induced changes PFAS lacking. Our aims were to investigate serum perfluorononanoic acid (PFNA), perfluorooctanoic (PFOA), perfluorooctane sulfonate (PFOS) perfluorohexane (PFHxS) from early explore...
The complex polarization propagator method [J. Chem. Phys. 123, 194103 (2005)] has been employed in conjunction with density functional theory and gauge-including atomic orbitals order to determine the near-edge x-ray absorption natural circular dichroism spectra of L-alanine its neutral zwitterionic forms. Results are presented for K-edges carbon, nitrogen, oxygen. In contrast traditional methods, proposed approach enables a direct determination at an arbitrary frequency instead focusing on...
A generalization of the static-exchange approximation for core-electron spectroscopies to relativistic four-component realm is presented. The initial state a Kramers restricted Hartree-Fock and final formed as configuration-interaction single excited state, based on average configurations $(n\ensuremath{-}1)$ electrons in $n$ near-degenerate core orbitals reference ionic state. It demonstrated that Hamiltonian can be made real by considering set time-reversal symmetric electron excitation...