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We recently described a method to compute accurate quantum mechanical free energies [Rod, T. H.; Ryde, U. Phys. Rev. Lett. 2005, 94, `138302]. The method, which we term quantum mechanical thermodynamic cycle perturbation (QTCP), employs a molecular mechanics force field to sample phase space and, subsequently, a thermodynamic cycle to estimate QM/MM free energy changes. Here, we discuss the method

Compensation behaviour is established for the gas phase hydrodehalogenation of a range of haloarenes over a common Ni/SiO2 catalyst. Analysis of the experimental results delivers an isokinetic temperature (T-iso) at 658 +/- 2K associated with the following reactants: chlorobenzene, 4-chlorotoluene, 3-chlorophenol, 1,3,-dichlorobenzene, 4-chlorophenol, 3,5-dichlorophenol, 1,4-dichlorobenzene, bromo

Halogen bonding is increasingly utilized in efforts to achieve high affinity and selectivity of molecules designed to bind proteins, making it paramount to understand the relationship between structure, dynamics, and thermodynamic driving forces. We present a detailed analysis addressing this problem using a series of protein-ligand complexes involving single halogen substitutions - F, Cl, Br, and

FöreståndareRoy Anderssonroy [dot] andersson [at] cs [dot] lth [dot] se (roy[dot]andersson[at]cs[dot]lth[dot]se)+46 46 222 49 07Roys profil i Lunds universitets forskningsportalStällföreträdande föreståndareÖivind Anderssonoivind [dot] andersson [at] energy [dot] lth [dot] se (oivind[dot]andersson[at]energy[dot]lth[dot]se)+46 73 222 58 91Öivinds profil i Lunds universitets forskningsportalVerksamh

https://www.cee.lth.se/om-oss/personal - 2026-06-27

The cost of energy for drying paper is substantial for the pulp and paper industry, and studies of various strategies for energy cost reductions such as increased energy efficiency, increased heat recovery from the exhaust drying air and reduced cost of the process heat are presented in this thesis. The energy use and cost studies were performed using a block-model based simulation tool developed

Popular Abstract in Swedish Syftet med studierna som presenteras i denna avhandling har varit att undersöka om fordonsetanol kan framställas på ett lönsamt och energieffektivt sätt från restprodukter från jord- och skogsbruk enligt svenska förhållanden. Mycket av den forskning som rör andra-generationens etanolproduktion går ut på att förfina och förbättra de separata delstegen i framställningsproSweden has claimed that it wants to have a fossil-free vehicle fleet in 2030 as a milestone of its ambitious goal for 2050 to be a country with a sustainable and resource-efficient energy supply without any net GHG emissions. Production of bioethanol from plant materials is one potential method of meeting this goal. A large amount of research has been devoted toward the development of sustainable

Deuterium is a natural low abundance stable hydrogen isotope that in high concentrations negatively affects growth of cells. Here, we have studied growth of Escherichia coli MG1655, a wild-type laboratory strain of E. coli K-12, in deuterated glycerol minimal medium. The growth rate and final biomass in deuterated medium is substantially reduced compared to cells grown in ordinary medium. By using

The world production of paper and paperboard products, which increased 3.3% per year since 1980, reached 243 million tonnes in 1991 and is expected to continue to grow by about 2.5% per year over the next decade. Consumption levels in 1990 ranged from 2.8 kg per capita in India to 313 kg per capita in the United States. The biggest producers of pulp are the United States, Canada and the Scandinavi

The increased demand for high purity nanoparticles (NPs) of defined geometry necessitates the continuous development of generation routes. One of the most promising physical techniques for producing metal, semiconductor or alloy NPs in the gas phase is spark discharge NP generation. The technique has a great potential for up-scaling without altering the particles. Despite the simplicity of the set

https://www.lumes.lu.se/sites/lumes.lu.se/files/houlihan_michael.pdf - 2026-06-27

Professor Contact details Email: lena [dot] neij [at] iiiee [dot] lu [dot] se Phone: +46 46 222 02 22 Mobile: +46 73 436 88 52Organisation The International Institute for Industrial Environmental Economics Service point: 53 WebpageLena Neijs profile in Lund University research portalOther affiliations Affiliated professor CIRCLE Profile area member LTH Profile Area: Circular Building SectorLena Ne

https://www.iiiee.lu.se/lena-neij - 2026-06-27

Programmer Contact details Email: martin [dot] lindahl [at] mgeo [dot] lu [dot] seOrganisation Department of Earth and Environmental Sciences (MGeo) Service point: 16 WebpageMartin Lindahls profile in Lund University research portalOther affiliations Member of Strategic Research Area MERGE: ModElling the Regional and Global Earth systemI work as a programmer in climate modelling and climate resear

https://www.cec.lu.se/martin-lindahl - 2026-06-27

selected photographs Dreams and creativity was the topic for the third category. Dreams can be individual and collective and shared by a whole generation, and they are often shaped by socio-economic realities of different times and places. Cities can be sites of dreams for migrants who move there but their dreams might not be fulfilled. Cities are also often seen as creative places as they attract

https://www.ace.lu.se/dreams-and-creativity - 2026-06-27

With the development of ultrafast laser technology, time-resolved spectroscopy has become an essential tool to study the microscopic photophysical mechanisms on ultrafast time scales in the field of solar energy conversion and utilization. Transient absorption spectroscopy (TAS), as an essential technology for studying photoinduced ultrafast electron transfer and photo-induced carrier dynamics, ha

Today’s environmental issues are often said to be characterised by high complexity and uncertainty, which causes policymakers to be greatly dependent on scientific facts. Drawing on constructivist assumptions that the interplay between science and policy is complex, and therefore cannot be explained by the notion that more research leads to less uncertainty, I address how policymakers tend to refe