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4. Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory.

Author

Kevorkyants, R., Dulak, M., and Wesolowski, T. A.

Subjects
HYDROGEN bonding, PHYSICAL & theoretical chemistry, MOLECULAR association, PROPERTIES of matter, ELECTRON distribution, ELECTRONS
Abstract

The formalism based on the total energy bifunctional (E[ρI,ρII]) is used to derive interaction energies for several hydrogen-bonded complexes (water dimer, HCN–HF, H2CO–H2O, and MeOH–H2O). Benchmark ab initio data taken from the literature were used as a reference in the assessment of the performance of gradient-free [local density approximation (LDA)] and gradient-dependent [generalized gradient approximation (GGA)] approximations to the exchange-correlation and nonadditive kinetic-energy components of E[ρI,ρII]. On average, LDA performs better than GGA. The average absolute error of calculated LDA interaction energies amounts to 1.0 kJ/mol. For H2CO–H2O and H2O–H2O complexes, the potential-energy curves corresponding to the stretching of the intermolecular distance are also calculated. The positions of the minima are in a good agreement (less than 0.2 Å) with the reference ab initio data. Both variational and nonvariational calculations are performed to assess the energetic effects associated with complexation-induced deformations of molecular electron densities. [ABSTRACT FROM AUTHOR]

Published
2006
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5. Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes.

Author

Wesolowski, T. A., Morgantini, P.-Y., and Weber, J.

Subjects
*INTERMOLECULAR forces, *CARBAZOLE
Abstract

An approach in which the total energy of interacting subsystems is expressed as a bifunctional depending explicitly on two functions: electron densities of the two molecules forming a complex (ρ[sub 1] and ρ[sub 2]) was used to determine the equilibrium geometry and the binding energy of several weak intermolecular complexes involving carbazole and such atoms or molecules as Ne, Ar, CH[sub 4], CO, and N[sub 2]. For these complexes, the experimental dissociation energies fall within the range from 0.48 to 2.06 kcal/mol. Since the effect of the intermolecular vibrations on the dissociation energy is rather small, the experimental measurements provide an excellent reference set. The obtained interaction energies are in a good agreement with experiment and are superior to the ones derived from conventional Kohn–Sham calculations. A detailed analysis of relative contribution of the terms which are expressed using approximate functionals (i.e., exchange-correlation E[sub xc][ρ[sub 1]+ρ[sub 2]] and nonadditive kinetic energy T[sub s][sup nad][ρ[sub 1],ρ[sub 2]]=T[sub s][ρ[sub 1]+ρ[sub 2]]-T[sub s][ρ[sub 1]]-T[sub s][ρ[sub 2]]) is made. The nonvariational version of the applied formalism is also discussed. © 2002 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Published
2002
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6. BioTIME:a database of biodiversity time series for the Anthropocene

Author

Dornelas, M. (Maria), Antao, L. H. (Laura H.), Moyes, F. (Faye), Bates, A. E. (Amanda E.), Magurran, A. E. (Anne E.), Adam, D. (Dusan), Akhmetzhanova, A. A. (Asem A.), Appeltans, W. (Ward), Arcos, J. M. (Jose Manuel), Arnold, H. (Haley), Ayyappan, N. (Narayanan), Badihi, G. (Gal), Baird, A. H. (Andrew H.), Barbosa, M. (Miguel), Barreto, T. E. (Tiago Egydio), Baessler, C. (Claus), Bellgrove, A. (Alecia), Belmaker, J. (Jonathan), Benedetti-Cecchi, L. (Lisandro), Bett, B. J. (Brian J.), Bjorkman, A. D. (Anne D.), Blazewicz, M. (Magdalena), Blowes, S. A. (Shane A.), Bloch, C. P. (Christopher P.), Bonebrake, T. C. (Timothy C.), Boyd, S. (Susan), Bradford, M. (Matt), Brooks, A. J. (Andrew J.), Brown, J. H. (James H.), Bruelheide, H. (Helge), Budy, P. (Phaedra), Carvalho, F. (Fernando), Castaneda-Moya, E. (Edward), Chen, C. A. (Chaolun Allen), Chamblee, J. F. (John F.), Chase, T. J. (Tory J.), Siegwart Collier, L. (Laura), Collinge, S. K. (Sharon K.), Condit, R. (Richard), Cooper, E. J. (Elisabeth J.), Cornelissen, J. H. (J. Hans C.), Cotano, U. (Unai), Crow, S. K. (Shannan Kyle), Damasceno, G. (Gabriella), Davies, C. H. (Claire H.), Davis, R. A. (Robert A.), Day, F. P. (Frank P.), Degraer, S. (Steven), Doherty, T. S. (Tim S.), Dunn, T. E. (Timothy E.), Durigan, G. (Giselda), Duffy, J. E. (J. Emmett), Edelist, D. (Dor), Edgar, G. J. (Graham J.), Elahi, R. (Robin), Elmendorf, S. C. (Sarah C.), Enemar, A. (Anders), Ernest, S. K. (S. K. Morgan), Escribano, R. (Ruben), Estiarte, M. (Marc), Evans, B. S. (Brian S.), Fan, T.-Y. (Tung-Yung), Farah, F. T. (Fabiano Turini), Fernandes, L. L. (Luiz Loureiro), Farneda, F. Z. (Fabio Z.), Fidelis, A. (Alessandra), Fitt, R. (Robert), Fosaa, A. M. (Anna Maria), Daher Correa Franco, G. A. (Geraldo Antonio), Frank, G. E. (Grace E.), Fraser, W. R. (William R.), Garcia, H. (Hernando), Gatti, R. C. (Roberto Cazzolla), Givan, O. (Or), Gorgone-Barbosa, E. (Elizabeth), Gould, W. A. (William A.), Gries, C. (Corinna), Grossman, G. D. (Gary D.), Gutierrez, J. R. (Julio R.), Hale, S. (Stephen), Harmon, M. E. (Mark E.), Harte, J. (John), Haskins, G. (Gary), Henshaw, D. L. (Donald L.), Hermanutz, L. (Luise), Hidalgo, P. (Pamela), Higuchi, P. (Pedro), Hoey, A. (Andrew), Van Hoey, G. (Gert), Hofgaard, A. (Annika), Holeck, K. (Kristen), Hollister, R. D. (Robert D.), Holmes, R. (Richard), Hoogenboom, M. (Mia), Hsieh, C.-h. (Chih-hao), Hubbell, S. P. (Stephen P.), Huettmann, F. (Falk), Huffard, C. L. (Christine L.), Hurlbert, A. H. (Allen H.), Ivanauskas, N. M. (Natalia Macedo), Janik, D. (David), Jandt, U. (Ute), Jazdzewska, A. (Anna), Johannessen, T. (Tore), Johnstone, J. (Jill), Jones, J. (Julia), Jones, F. A. (Faith A. M.), Kang, J. (Jungwon), Kartawijaya, T. (Tasrif), Keeley, E. C. (Erin C.), Kelt, D. A. (Douglas A.), Kinnear, R. (Rebecca), Klanderud, K. (Kari), Knutsen, H. (Halvor), Koenig, C. C. (Christopher C.), Kortz, A. R. (Alessandra R.), Kral, K. (Kamil), Kuhnz, L. A. (Linda A.), Kuo, C.-Y. (Chao-Yang), Kushner, D. J. (David J.), Laguionie-Marchais, C. (Claire), Lancaster, L. T. (Lesley T.), Min Lee, C. (Cheol), Lefcheck, J. S. (Jonathan S.), Levesque, E. (Esther), Lightfoot, D. (David), Lloret, F. (Francisco), Lloyd, J. D. (John D.), Lopez-Baucells, A. (Adria), Louzao, M. (Maite), Madin, J. S. (Joshua S.), Magnusson, B. (Borgpor), Malamud, S. (Shahar), Matthews, I. (Iain), McFarland, K. P. (Kent P.), McGill, B. (Brian), McKnight, D. (Diane), McLarney, W. O. (William O.), Meador, J. (Jason), Meserve, P. L. (Peter L.), Metcalfe, D. J. (Daniel J.), Meyer, C. F. (Christoph F. J.), Michelsen, A. (Anders), Milchakova, N. (Nataliya), Moens, T. (Tom), Moland, E. (Even), Moore, J. (Jon), Moreira, C. M. (Carolina Mathias), Mueller, J. (Joerg), Murphy, G. (Grace), Myers-Smith, I. H. (Isla H.), Myster, R. W. (Randall W.), Naumov, A. (Andrew), Neat, F. (Francis), Nelson, J. A. (James A.), Paul Nelson, M. (Michael), Newton, S. F. (Stephen F.), Norden, N. (Natalia), Oliver, J. C. (Jeffrey C.), Olsen, E. M. (Esben M.), Onipchenko, V. G. (Vladimir G.), Pabis, K. (Krzysztof), Pabst, R. J. (Robert J.), Paquette, A. (Alain), Pardede, S. (Sinta), Paterson, D. M. (David M.), Pelissier, R. (Raphael), Penuelas, J. (Josep), Perez-Matus, A. (Alejandro), Pizarro, O. (Oscar), Pomati, F. (Francesco), Post, E. (Eric), Prins, H. H. (Herbert H. T.), Priscu, J. C. (John C.), Provoost, P. (Pieter), Prudic, K. L. (Kathleen L.), Erkki, P. (Pulliainen), Ramesh, B. R. (B. R.), Mendivil Ramos, O. (Olivia), Rassweiler, A. (Andrew), Rebelo, J. E. (Jose Eduardo), Reed, D. C. (Daniel C.), Reich, P. B. (Peter B.), Remillard, S. M. (Suzanne M.), Richardson, A. J. (Anthony J.), Richardson, J. P. (J. Paul), van Rijn, I. (Itai), Rocha, R. (Ricardo), Rivera-Monroy, V. H. (Victor H.), Rixen, C. (Christian), Robinson, K. P. (Kevin P.), Rodrigues, R. R. (Ricardo Ribeiro), Rossa-Feres, D. d. (Denise de Cerqueira), Rudstam, L. (Lars), Ruhl, H. (Henry), Ruz, C. S. (Catalina S.), Sampaio, E. M. (Erica M.), Rybicki, N. (Nancy), Rypel, A. (Andrew), Sal, S. (Sofia), Salgado, B. (Beatriz), Santos, F. A. (Flavio A. M.), Savassi-Coutinho, A. P. (Ana Paula), Scanga, S. (Sara), Schmidt, J. (Jochen), Schooley, R. (Robert), Setiawan, F. (Fakhrizal), Shao, K.-T. (Kwang-Tsao), Shaver, G. R. (Gaius R.), Sherman, S. (Sally), Sherry, T. W. (Thomas W.), Sicinski, J. (Jacek), Sievers, C. (Caya), da Silva, A. C. (Ana Carolina), da Silva, F. R. (Fernando Rodrigues), Silveira, F. L. (Fabio L.), Slingsby, J. (Jasper), Smart, T. (Tracey), Snell, S. J. (Sara J.), Soudzilovskaia, N. A. (Nadejda A.), Souza, G. B. (Gabriel B. G.), Souza, F. M. (Flaviana Maluf), Souza, V. C. (Vinicius Castro), Stallings, C. D. (Christopher D.), Stanforth, R. (Rowan), Stanley, E. H. (Emily H.), Sterza, J. M. (Jose Mauro), Stevens, M. (Maarten), Stuart-Smith, R. (Rick), Rondon Suarez, Y. (Yzel), Supp, S. (Sarah), Yoshio Tamashiro, J. (Jorge), Tarigan, S. (Sukmaraharja), Thiede, G. P. (Gary P.), Thorn, S. (Simon), Tolvanen, A. (Anne), Zugliani Toniato, M. T. (Maria Teresa), Totland, O. (Orjan), Twilley, R. R. (Robert R.), Vaitkus, G. (Gediminas), Valdivia, N. (Nelson), Vallejo, M. I. (Martha Isabel), Valone, T. J. (Thomas J.), Van Colen, C. (Carl), Vanaverbeke, J. (Jan), Venturoli, F. (Fabio), Verheye, H. M. (Hans M.), Vianna, M. (Marcelo), Vieira, R. P. (Rui P.), Vrska, T. (Tomas), Vu, C. Q. (Con Quang), Vu, L. V. (Lien Van), Waide, R. B. (Robert B.), Waldock, C. (Conor), Watts, D. (Dave), Webb, S. (Sara), Wesolowski, T. (Tomasz), White, E. P. (Ethan P.), Widdicombe, C. E. (Claire E.), Wilgers, D. (Dustin), Williams, R. (Richard), Williams, S. B. (Stefan B.), Williamson, M. (Mark), Willig, M. R. (Michael R.), Willis, T. J. (Trevor J.), Wipf, S. (Sonja), Woods, K. D. (Kerry D.), Woehler, E. J. (Eric J.), Zawada, K. (Kyle), Zettler, M. L. (Michael L.), Dornelas, M. (Maria), Antao, L. H. (Laura H.), Moyes, F. (Faye), Bates, A. E. (Amanda E.), Magurran, A. E. (Anne E.), Adam, D. (Dusan), Akhmetzhanova, A. A. (Asem A.), Appeltans, W. (Ward), Arcos, J. M. (Jose Manuel), Arnold, H. (Haley), Ayyappan, N. (Narayanan), Badihi, G. (Gal), Baird, A. H. (Andrew H.), Barbosa, M. (Miguel), Barreto, T. E. (Tiago Egydio), Baessler, C. (Claus), Bellgrove, A. (Alecia), Belmaker, J. (Jonathan), Benedetti-Cecchi, L. (Lisandro), Bett, B. J. (Brian J.), Bjorkman, A. D. (Anne D.), Blazewicz, M. (Magdalena), Blowes, S. A. (Shane A.), Bloch, C. P. (Christopher P.), Bonebrake, T. C. (Timothy C.), Boyd, S. (Susan), Bradford, M. (Matt), Brooks, A. J. (Andrew J.), Brown, J. H. (James H.), Bruelheide, H. (Helge), Budy, P. (Phaedra), Carvalho, F. (Fernando), Castaneda-Moya, E. (Edward), Chen, C. A. (Chaolun Allen), Chamblee, J. F. (John F.), Chase, T. J. (Tory J.), Siegwart Collier, L. (Laura), Collinge, S. K. (Sharon K.), Condit, R. (Richard), Cooper, E. J. (Elisabeth J.), Cornelissen, J. H. (J. Hans C.), Cotano, U. (Unai), Crow, S. K. (Shannan Kyle), Damasceno, G. (Gabriella), Davies, C. H. (Claire H.), Davis, R. A. (Robert A.), Day, F. P. (Frank P.), Degraer, S. (Steven), Doherty, T. S. (Tim S.), Dunn, T. E. (Timothy E.), Durigan, G. (Giselda), Duffy, J. E. (J. Emmett), Edelist, D. (Dor), Edgar, G. J. (Graham J.), Elahi, R. (Robin), Elmendorf, S. C. (Sarah C.), Enemar, A. (Anders), Ernest, S. K. (S. K. Morgan), Escribano, R. (Ruben), Estiarte, M. (Marc), Evans, B. S. (Brian S.), Fan, T.-Y. (Tung-Yung), Farah, F. T. (Fabiano Turini), Fernandes, L. L. (Luiz Loureiro), Farneda, F. Z. (Fabio Z.), Fidelis, A. (Alessandra), Fitt, R. (Robert), Fosaa, A. M. (Anna Maria), Daher Correa Franco, G. A. (Geraldo Antonio), Frank, G. E. (Grace E.), Fraser, W. R. (William R.), Garcia, H. (Hernando), Gatti, R. C. (Roberto Cazzolla), Givan, O. (Or), Gorgone-Barbosa, E. (Elizabeth), Gould, W. A. (William A.), Gries, C. (Corinna), Grossman, G. D. (Gary D.), Gutierrez, J. R. (Julio R.), Hale, S. (Stephen), Harmon, M. E. (Mark E.), Harte, J. (John), Haskins, G. (Gary), Henshaw, D. L. (Donald L.), Hermanutz, L. (Luise), Hidalgo, P. (Pamela), Higuchi, P. (Pedro), Hoey, A. (Andrew), Van Hoey, G. (Gert), Hofgaard, A. (Annika), Holeck, K. (Kristen), Hollister, R. D. (Robert D.), Holmes, R. (Richard), Hoogenboom, M. (Mia), Hsieh, C.-h. (Chih-hao), Hubbell, S. P. (Stephen P.), Huettmann, F. (Falk), Huffard, C. L. (Christine L.), Hurlbert, A. H. (Allen H.), Ivanauskas, N. M. (Natalia Macedo), Janik, D. (David), Jandt, U. (Ute), Jazdzewska, A. (Anna), Johannessen, T. (Tore), Johnstone, J. (Jill), Jones, J. (Julia), Jones, F. A. (Faith A. M.), Kang, J. (Jungwon), Kartawijaya, T. (Tasrif), Keeley, E. C. (Erin C.), Kelt, D. A. (Douglas A.), Kinnear, R. (Rebecca), Klanderud, K. (Kari), Knutsen, H. (Halvor), Koenig, C. C. (Christopher C.), Kortz, A. R. (Alessandra R.), Kral, K. (Kamil), Kuhnz, L. A. (Linda A.), Kuo, C.-Y. (Chao-Yang), Kushner, D. J. (David J.), Laguionie-Marchais, C. (Claire), Lancaster, L. T. (Lesley T.), Min Lee, C. (Cheol), Lefcheck, J. S. (Jonathan S.), Levesque, E. (Esther), Lightfoot, D. (David), Lloret, F. (Francisco), Lloyd, J. D. (John D.), Lopez-Baucells, A. (Adria), Louzao, M. (Maite), Madin, J. S. (Joshua S.), Magnusson, B. (Borgpor), Malamud, S. (Shahar), Matthews, I. (Iain), McFarland, K. P. (Kent P.), McGill, B. (Brian), McKnight, D. (Diane), McLarney, W. O. (William O.), Meador, J. (Jason), Meserve, P. L. (Peter L.), Metcalfe, D. J. (Daniel J.), Meyer, C. F. (Christoph F. J.), Michelsen, A. (Anders), Milchakova, N. (Nataliya), Moens, T. (Tom), Moland, E. (Even), Moore, J. (Jon), Moreira, C. M. (Carolina Mathias), Mueller, J. (Joerg), Murphy, G. (Grace), Myers-Smith, I. H. (Isla H.), Myster, R. W. (Randall W.), Naumov, A. (Andrew), Neat, F. (Francis), Nelson, J. A. (James A.), Paul Nelson, M. (Michael), Newton, S. F. (Stephen F.), Norden, N. (Natalia), Oliver, J. C. (Jeffrey C.), Olsen, E. M. (Esben M.), Onipchenko, V. G. (Vladimir G.), Pabis, K. (Krzysztof), Pabst, R. J. (Robert J.), Paquette, A. (Alain), Pardede, S. (Sinta), Paterson, D. M. (David M.), Pelissier, R. (Raphael), Penuelas, J. (Josep), Perez-Matus, A. (Alejandro), Pizarro, O. (Oscar), Pomati, F. (Francesco), Post, E. (Eric), Prins, H. H. (Herbert H. T.), Priscu, J. C. (John C.), Provoost, P. (Pieter), Prudic, K. L. (Kathleen L.), Erkki, P. (Pulliainen), Ramesh, B. R. (B. R.), Mendivil Ramos, O. (Olivia), Rassweiler, A. (Andrew), Rebelo, J. E. (Jose Eduardo), Reed, D. C. (Daniel C.), Reich, P. B. (Peter B.), Remillard, S. M. (Suzanne M.), Richardson, A. J. (Anthony J.), Richardson, J. P. (J. Paul), van Rijn, I. (Itai), Rocha, R. (Ricardo), Rivera-Monroy, V. H. (Victor H.), Rixen, C. (Christian), Robinson, K. P. (Kevin P.), Rodrigues, R. R. (Ricardo Ribeiro), Rossa-Feres, D. d. (Denise de Cerqueira), Rudstam, L. (Lars), Ruhl, H. (Henry), Ruz, C. S. (Catalina S.), Sampaio, E. M. (Erica M.), Rybicki, N. (Nancy), Rypel, A. (Andrew), Sal, S. (Sofia), Salgado, B. (Beatriz), Santos, F. A. (Flavio A. M.), Savassi-Coutinho, A. P. (Ana Paula), Scanga, S. (Sara), Schmidt, J. (Jochen), Schooley, R. (Robert), Setiawan, F. (Fakhrizal), Shao, K.-T. (Kwang-Tsao), Shaver, G. R. (Gaius R.), Sherman, S. (Sally), Sherry, T. W. (Thomas W.), Sicinski, J. (Jacek), Sievers, C. (Caya), da Silva, A. C. (Ana Carolina), da Silva, F. R. (Fernando Rodrigues), Silveira, F. L. (Fabio L.), Slingsby, J. (Jasper), Smart, T. (Tracey), Snell, S. J. (Sara J.), Soudzilovskaia, N. A. (Nadejda A.), Souza, G. B. (Gabriel B. G.), Souza, F. M. (Flaviana Maluf), Souza, V. C. (Vinicius Castro), Stallings, C. D. (Christopher D.), Stanforth, R. (Rowan), Stanley, E. H. (Emily H.), Sterza, J. M. (Jose Mauro), Stevens, M. (Maarten), Stuart-Smith, R. (Rick), Rondon Suarez, Y. (Yzel), Supp, S. (Sarah), Yoshio Tamashiro, J. (Jorge), Tarigan, S. (Sukmaraharja), Thiede, G. P. (Gary P.), Thorn, S. (Simon), Tolvanen, A. (Anne), Zugliani Toniato, M. T. (Maria Teresa), Totland, O. (Orjan), Twilley, R. R. (Robert R.), Vaitkus, G. (Gediminas), Valdivia, N. (Nelson), Vallejo, M. I. (Martha Isabel), Valone, T. J. (Thomas J.), Van Colen, C. (Carl), Vanaverbeke, J. (Jan), Venturoli, F. (Fabio), Verheye, H. M. (Hans M.), Vianna, M. (Marcelo), Vieira, R. P. (Rui P.), Vrska, T. (Tomas), Vu, C. Q. (Con Quang), Vu, L. V. (Lien Van), Waide, R. B. (Robert B.), Waldock, C. (Conor), Watts, D. (Dave), Webb, S. (Sara), Wesolowski, T. (Tomasz), White, E. P. (Ethan P.), Widdicombe, C. E. (Claire E.), Wilgers, D. (Dustin), Williams, R. (Richard), Williams, S. B. (Stefan B.), Williamson, M. (Mark), Willig, M. R. (Michael R.), Willis, T. J. (Trevor J.), Wipf, S. (Sonja), Woods, K. D. (Kerry D.), Woehler, E. J. (Eric J.), Zawada, K. (Kyle), and Zettler, M. L. (Michael L.)

Abstract

Motivation: The BioTIME database contains raw data on species identities and abundances in ecological assemblages through time. These data enable users to calculate temporal trends in biodiversity within and amongst assemblages using a broad range of metrics. BioTIME is being developed as a community‐led open‐source database of biodiversity time series. Our goal is to accelerate and facilitate quantitative analysis of temporal patterns of biodiversity in the Anthropocene. Main types of variables included: The database contains 8,777,413 species abundance records, from assemblages consistently sampled for a minimum of 2 years, which need not necessarily be consecutive. In addition, the database contains metadata relating to sampling methodology and contextual information about each record. Spatial location and grain: BioTIME is a global database of 547,161 unique sampling locations spanning the marine, freshwater and terrestrial realms. Grain size varies across datasets from 0.0000000158 km² (158 cm²) to 100 km² (1,000,000,000,000 cm²). Time period and grain: BioTIME records span from 1874 to 2016. The minimal temporal grain across all datasets in BioTIME is a year. Major taxa and level of measurement: BioTIME includes data from 44,440 species across the plant and animal kingdoms, ranging from plants, plankton and terrestrial invertebrates to small and large vertebrates. Software format: .csv and .SQL.

Published
2018

10. Temporal Dynamics of Bird Community Composition: an Analysis of Base-line Conditions from Long-term Data

Author

Kampichler, C., Angeler, D.G., Holmes, R.T., Leito, A., Svensson, S., Wesolowski, T., Van der Jeugd, H.P., Kampichler, C., Angeler, D.G., Holmes, R.T., Leito, A., Svensson, S., Wesolowski, T., and Van der Jeugd, H.P.

Abstract

Numerous anthropogenic activities threaten the biodiversity found on earth. Because all ecological communities constantly experience temporal turnover due to natural processes, it is important to distinguish between change due to anthropogenic impact and the underlying natural rate of change. In this study, we used data sets on breeding bird communities that covered at least 20 consecutive years, from a variety of terrestrial ecosystems, to address two main questions. (1) How fast does the composition of bird communities change over time, and can we identify a baseline of natural change that distinguishes primeval systems from systems experiencing varying degrees of human impact? (2) How do patterns of temporal variation in composition vary among bird communities in ecosystems with different anthropogenic impacts? Time lag analysis (TLA) showed a pattern of increasing rate of temporal compositional change from large-scale primeval systems to disturbed and protected systems to distinctly successional systems. TLA slopes of 0.04. Most of the temporal variability of breeding bird communities was explained by slow changes occurring over decades, regardless of the intensity of human impact. In most of the time series, medium- and short-wave periodicity was not detected, with the exception of breeding bird communities subjected to periodic pulses (e.g. caterpillar outbreaks causing food resource peaks)., Numerous anthropogenic activities threaten the biodiversity found on earth. Because all ecological communities constantly experience temporal turnover due to natural processes, it is important to distinguish between change due to anthropogenic impact and the underlying natural rate of change. In this study, we used data sets on breeding bird communities that covered at least 20 consecutive years, from a variety of terrestrial ecosystems, to address two main questions. (1) How fast does the composition of bird communities change over time, and can we identify a baseline of natural change that distinguishes primeval systems from systems experiencing varying degrees of human impact? (2) How do patterns of temporal variation in composition vary among bird communities in ecosystems with different anthropogenic impacts? Time lag analysis (TLA) showed a pattern of increasing rate of temporal compositional change from large-scale primeval systems to disturbed and protected systems to distinctly successional systems. TLA slopes of 0.04. Most of the temporal variability of breeding bird communities was explained by slow changes occurring over decades, regardless of the intensity of human impact. In most of the time series, medium- and short-wave periodicity was not detected, with the exception of breeding bird communities subjected to periodic pulses (e.g. caterpillar outbreaks causing food resource peaks).

Published
2014

21. Biodiversity and sustainable forestry in European forests: How East and West can learn from each other

Author

Angelstam, PK, Anufriev, VM, Balciauskas, L, Blagovidov, AK, Borgegard, SO, Hodge, SJ, Majewski, P, Ponomarenko, SV, Shvarts, EA, Tishkov, AA, Tomialojc, L, Wesolowski, T, Angelstam, PK, Anufriev, VM, Balciauskas, L, Blagovidov, AK, Borgegard, SO, Hodge, SJ, Majewski, P, Ponomarenko, SV, Shvarts, EA, Tishkov, AA, Tomialojc, L, and Wesolowski, T

Abstract

Addresses: Angelstam PK, SWEDISH UNIV AGR SCI, FOREST FAC, GRIMSO WILDLIFE RES STN, DEPT CONSERVAT BIOL, S-73091 RIDDARHYTTAN, SWEDEN. INST ECOL, LT-2600 VILNIUS, LITHUANIA. MINIST NAT RESOURCES & ECOL, PECHORO ILYCH BIOPSHERE & STATE RESERVE, JAKSHA 1694

Published
1997

25. An experimental and theoretical study of [RhCl(PF<SUB>3</SUB>)<SUB>2</SUB>]<SUB>2</SUB> fragmentation

Author

Seuret, P., Cicoira, F., Ohta, T., Doppelt, P., Hoffmann, P., Weber, J., and Wesolowski, T. A.

Abstract

Experimental and theoretical techniques have been applied to study the decomposition of the [RhCl(PF3)2]2 molecule which is known as a precursor in electron beam induced deposition (EBID) of Rh. Mass spectrometry (MS) has been carried out to study the electron ionisation and fragmentation of isolated molecules. Auger electron spectroscopy has been used to characterize the EBID deposit. The MS data indicate the presence of free phosphorus and rhodium ions. This is in agreement with the analysis of the composition of the EBID deposit containing: 60% Rh, 12–25% P, 2–13% Cl, no F, 3–20% O and N. Theoretical calculations (density functional theory) has been used to characterize the precursor molecule and to derive the enthalpies of several simple decomposition reactions. The calculated geometries are in a good agreement with the available X-ray crystallographic data. The [RhCl(PF3)2]2 appears not to be rigid: the PF3 groups can rotate with a relatively low barrier (0.6 kcal mol−1) whereas the barrier for the butterfly-like motion of (RhCl)2 moiety is only 3.5 kcal mol−1. According to the theoretical results, the lowest energy pathway of the decomposition corresponds to a consecutive loss of PF3 ligands, resulting in a (RhCl)2 moiety (without phosphorus). The same conclusion is also valid for the ionised precursor. Experimental data combined with the theoretical results concerning the energetics of the considered various simple decomposition processes indicate that the electron induced dissociation of the precursor cannot be seen as a simple one-step decomposition process.

Published
2003

26. Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons:  A Theoretical Study

Author

Tran, F., Weber, J., Wesolowski, T. A., Cheikh, F., Ellinger, Y., and Pauzat, F.

Abstract

The repartition of molecular hydrogen in space, and its depletion on solid particles in particular, is an important question of modern astrophysics. In this paper, we report a theoretical study of the physisorption of molecular hydrogen, H2, on a major component of the interstellar dust known as polycyclic aromatic hydrocarbons (PAHs). Two different density functional theory approaches were used:  (i) the conventional Kohn−Sham theory and (ii) the subsystem-based approach (Kohn−Sham equations with constrained electron density, KSCED) developed in our group. The approximate exchange-correlation energy functional applied in all calculations and the nonadditive kinetic-energy functional needed in KSCED have a generalized gradient approximation form and were chosen on the basis of our previous studies. The results of both approaches show similar trends:  weak dependence of the calculated interaction energies on the size of the PAH and negligible effect of the complexation of two PAH molecules on the adsorption of molecular hydrogen. The KSCED interaction energy calculated for the largest considered PAH (ovalene), amounting to 1.27 kcal/mol, is in excellent agreement with experimental estimates ranging from 1.1 to 1.2 kcal/mol, whereas the one derived from supermolecular Kohn−Sham calculations is underestimated by more than 50%. This result is in line with our previous studies, which showed that the generalized gradient approximation applied within the KSCED framework leads to interaction energies of weakly bound complexes that are superior to the corresponding results of supermolecular Kohn−Sham calculations.

Published
2002
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32. Comment on “On the original proof by reductio ad absurdum of the Hohenberg–Kohn theorem for many-electron Coulomb systems”.

Author

Szczepanik, W., Dulak, M., and Wesolowski, T. A.

Subjects
CRITICISM, CHEMICAL reduction, ABSORPTION, QUANTUM chemistry, ELECTRONS, CHEMICAL reactions
Abstract

We argue with Kryachko's criticism [Int J Quantum Chem 2005, 103, 818] of the original proof of the second Hohenberg-Kohn theorem. The Kato cusp condition can be used to refute a “to-be-refuted” statement as an alternative to the original proof by Hohenberg and Kohn applicable for Coulombic systems. Since alternative ways to prove falseness of the “to-be-refuted” statement in a reduction ad absurdum proof do not exclude each other, Kryachko's criticism is not justified. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]

Published
2007
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34. BioTIME: A database of biodiversity time series for the Anthropocene

Author

Grace E. Frank, Alecia Bellgrove, Flaviana Maluf Souza, Fakhrizal Setiawan, Vladimir G. Onipchenko, Miguel Barbosa, J. Emmett Duffy, Robert A. Davis, Giselda Durigan, Jan Vanaverbeke, Ricardo Rocha, Ana Paula Savassi-Coutinho, Francis Neat, Emily H. Stanley, Erkki Pulliainen, Vinicius Castro Souza, Stephen F. Newton, N. A. Mil'chakova, Annika Hofgaard, James A. Nelson, Elisabeth J. Cooper, Lisandro Benedetti-Cecchi, Sonja Wipf, Anders Enemar, Gabriel Barros Gonçalves de Souza, Claire Laguionie-Marchais, Dušan Adam, Robert N. L. Fitt, Christopher P. Bloch, Claus Bässler, Gediminas Vaitkus, Magdalena Błażewicz, Robert R. Twilley, Richard Condit, B.R. Ramesh, Chaolun Allen Chen, Grace E. P. Murphy, Kevin P. Robinson, Gal Badihi, Lars G. Rudstam, J. Jonathan Moore, David M. Paterson, Sarah R. Supp, Claire E. Widdicombe, Suzanne M. Remillard, Hans M. Verheye, Jill F. Johnstone, Claire H. Davies, Shane A. Blowes, Mark E. Harmon, Rick D. Stuart-Smith, Andrew J. Brooks, Gert Van Hoey, José Eduardo Rebelo, Anna Maria Fosaa, Tim S. Doherty, Jasper A. Slingsby, Francesco Pomati, Raphaël Pélissier, Ward Appeltans, José Manuel Arcos, Phaedra Budy, Victor H. Rivera-Monroy, Maria Teresa Zugliani Toniato, Anthony J. Richardson, Luiz Fernando Loureiro Fernandes, Christopher D. Stallings, Rowan Stanforth, David J. Kushner, A. A. Akhmetzhanova, Geraldo Antônio Daher Corrêa Franco, Alessandra Fidelis, Elizabeth Gorgone-Barbosa, Dave Watts, S.A. Tarigan, Timothy C. Bonebrake, Kent P. McFarland, Jonathan Belmaker, Shahar Malamud, Kamil Král, John D. Lloyd, Diane M. McKnight, Alessandra Rocha Kortz, Luise Hermanutz, Tore Johannessen, N. Ayyappan, Brian J. Bett, Haley Arnold, Fernando Rodrigues da Silva, Peter L. Meserve, Francisco Lloret, Nadejda A. Soudzilovskaia, Michael R. Willig, Linda A. Kuhnz, Esther Lévesque, Kwang-Tsao Shao, Sofía Sal, Robert D. Hollister, Andrew Rassweiler, Christoph F. J. Meyer, Jeffrey C. Oliver, Isla H. Myers-Smith, Graham J. Edgar, Jacek Siciński, Beatriz Salgado, Fábio Venturoli, Matt Bradford, Borgþór Magnússon, Edward Castañeda-Moya, Anne D. Bjorkman, Eric Post, Alain Paquette, Or Givan, Jonathan S. Lefcheck, Falk Huettmann, Fábio Lang da Silveira, Roberto Cazzolla Gatti, Thomas J. Valone, Sarah C. Elmendorf, Sinta Pardede, Esben Moland Olsen, Laura Siegwart Collier, Flavio Antonio Maës dos Santos, Andrew H. Baird, Cheol Min Lee, Robert B. Waide, Olivia Mendivil Ramos, David C. Lightfoot, Stefan B. Williams, Ute Jandt, David Janík, Stephen S. Hale, Robin Elahi, Andrew L. Rypel, S. K. Morgan Ernest, Jörg Müller, Gaius R. Shaver, Anna Jażdżewska, José Mauro Sterza, Maarten Stevens, Denise de Cerqueira Rossa-Feres, Dor Edelist, Martha Isabel Vallejo, Michael Paul Nelson, Conor Waldock, Ricardo Ribeiro Rodrigues, Sally Sherman, Dustin J. Wilgers, Sharon K. Collinge, Kristen T. Holeck, Josep Peñuelas, Douglas A. Kelt, Tiago Egydio Barreto, Faye Moyes, Robert L. Schooley, Peter B. Reich, Jason Meador, Anders Michelsen, J. Paul Richardson, Sara J. Snell, Julio R. Gutiérrez, Chih-hao Hsieh, Gary D. Grossman, Hernando García, Ana Carolina da Silva, Kyle J. A. Zawada, Richard T. Holmes, John C. Priscu, Christine L. Huffard, Christian Rixen, William O. McLarney, Julia A. Jones, Anne Tolvanen, William A. Gould, Maite Louzao, Alejandro Pérez-Matus, Donald L. Henshaw, Kathleen L. Prudic, Herbert H. T. Prins, Helge Bruelheide, Catalina S. Ruz, Rui P. Vieira, Gary P. Thiede, Erin C. Keeley, James H. Brown, William R. Fraser, Pieter Provoost, Andrew S. Hoey, Robert J. Pabst, Kerry D. Woods, Fabiano Turini Farah, Nancy B. Rybicki, Sara E. Scanga, Trevor J. Willis, Daniel J. Metcalfe, Mark Williamson, Joshua S. Madin, Tasrif Kartawijaya, Brian J. McGill, Erica M. Sampaio, Shannan K. Crow, Stephen P. Hubbell, Jochen Schmidt, Daniel C. Reed, Steven Degraer, Laura H. Antão, Krzysztof Pabis, Christopher C. Koenig, Fernando Carvalho, Marcelo Vianna, Anne E. Magurran, Marc Estiarte, Rebecca Kinnear, Tracey Smart, Lesley T. Lancaster, Frank P. Day, Natalia Norden, Unai Cotano, Fábio Z. Farneda, Nelson Valdivia, Corinna Gries, Tomasz Wesołowski, Pedro Higuchi, Jungwon Kang, Randall W. Myster, Itai van Rijn, Oscar Pizarro, Michael L. Zettler, Simon Thorn, Thomas W. Sherry, Timothy E. Dunn, Tung-Yung Fan, Susan Boyd, Adrià López-Baucells, Tomáš Vrška, Tory J. Chase, Ruben Escribano, R. Williams, Carolina Mathias Moreira, John F. Chamblee, Con Quang Vu, Halvor Knutsen, Amanda E. Bates, Maria Dornelas, Kari Klanderud, Jorge Yoshio Tamashiro, Tom Moens, Sara L. Webb, Iain Matthews, Carl Van Colen, Chao-Yang Kuo, Caya Sievers, Faith A. M. Jones, Gary Haskins, Eric J. Woehler, J. Hans C. Cornelissen, Allen H. Hurlbert, Mia O. Hoogenboom, Pamela Hidalgo, Henry A. Ruhl, Brian S. Evans, Ørjan Totland, Lien Van Vu, Yzel Rondon Súarez, Gabriella Damasceno, Even Moland, John Harte, Andrew Naumov, Ethan P. White, Natália Macedo Ivanauskas, Systems Ecology, International Oceanographic Data and Information Exchange (IODE) of the Intergovernmental Oceanographic Commission of UNESCO, Oostende, Safety science group, Delft University of Technology (TU Delft), Institut Français de Pondichéry (IFP), Centre National de la Recherche Scientifique (CNRS)-Ministère de l'Europe et des Affaires étrangères (MEAE), Department of Biology [Pisa], University of Pisa - Università di Pisa, CSIRO Land and Water, Commonwealth Scientific and Industrial Research Organisation [Canberra] (CSIRO), Institute of Biology/Geobotany and Botanical Garden, Martin-Luther-Universität Halle Wittenberg (MLU), Management Unit of the Mathematical Model of the North Sea, Royal Belgian Insitute of Natural Sciences, Floresta Estadual Assis, Global Ecology Unit CREAF-CEAB-CSIC, Universitat Autònoma de Barcelona [Barcelona] (UAB), National Museum of Marine Biology and Aquarium, Universidade de São Paulo (USP), Polar Oceans Research Group [USA], Department of Zoology, Tel Aviv University [Tel Aviv], Norwegian Institute for Nature Research (NINA), EWHALE Laboratory of Biology and Wildlife Department, Institute of Arctic Biology-University of Alaska [Fairbanks] (UAF), Laboratory of Polar Biology and Oceanobiology, University of Lódź, Dept Ecol Evol Biol, Univ California SC (EEB-UCSC), University of California [Santa Cruz] (UCSC), University of California-University of California, Département de chimie-biologie & Centre d’études nordiques [CANADA], Université du Québec à Trois-Rivières (UQTR), Human Communication Technologies Research Laboratory (UBC), University of British Columbia (UBC), Instituto Espanol de Oceanografia, Instituto Español de Oceanografía, Department of Biology [Copenhagen], Faculty of Science [Copenhagen], University of Copenhagen = Københavns Universitet (KU)-University of Copenhagen = Københavns Universitet (KU), Institute of Marine Research, Flødevigen Marine Research Station, Computer Laboratory [Cambridge], University of Cambridge [UK] (CAM), Aarhus University [Aarhus], Evolution et Diversité Biologique (EDB), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Centre for Forest Research (CFR), Université du Québec à Montréal (UQAM), The Centre for Applied Genomics, Toronto, University of Toronto-The Hospital for Sick Children-Department of Molecular Genetics-McLaughlin Centre, Botanique et Modélisation de l'Architecture des Plantes et des Végétations (UMR AMAP), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut National de la Recherche Agronomique (INRA)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD [France-Sud]), Centro de Investigación Oceanográfica en el Pacífico Sur Oriental (COPAS), Universidad de Concepción [Chile], Department of Biology, Pennsylvania State University (Penn State), Penn State System-Penn State System, Department of Biological Science [Tallahassee], Florida State University [Tallahassee] (FSU), Department of Forest Resources, University of Minnesota [Twin Cities], University of Minnesota System-University of Minnesota System, WSL Institute for Snow and Avalanche Research SLF, Communication Systems Group [Zurich], Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology in Zürich [Zürich] (ETH Zürich), Academia Sinica, Facultad Ciencias del Mar, universidad catolica del Norte, Marine Biology Section, Ghent University [Belgium] (UGENT), Department of Avian Ecology, Wrocław University, Plymouth Marine Laboratory (PML), Plymouth Marine Laboratory, Institute for Marine and Antarctic Studies [Horbat] (IMAS), University of Tasmania (UTAS), European Project: 610028,EC:FP7:ERC,ERC-2013-SyG,IMBALANCE-P(2014), Dornelas, Maria, University of St Andrews. School of Biology, University of St Andrews. Fish Behaviour and Biodiversity Research Group, University of St Andrews. Marine Alliance for Science & Technology Scotland, University of St Andrews. Scottish Oceans Institute, University of St Andrews. Institute of Behavioural and Neural Sciences, University of St Andrews. St Andrews Sustainability Institute, University of St Andrews. Centre for Research into Ecological & Environmental Modelling, University of St Andrews. Sediment Ecology Research Group, University of St Andrews. Centre for Higher Education Research, Ministère de l'Europe et des Affaires étrangères (MEAE)-Centre National de la Recherche Scientifique (CNRS), Universitat Autònoma de Barcelona (UAB), Universidade de São Paulo = University of São Paulo (USP), Tel Aviv University (TAU), University of California [Santa Cruz] (UC Santa Cruz), University of California (UC)-University of California (UC), University of Copenhagen = Københavns Universitet (UCPH)-University of Copenhagen = Københavns Universitet (UCPH), Flødevigen Research Station (IMR), Institute of Marine Research [Bergen] (IMR), University of Bergen (UiB)-University of Bergen (UiB), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Université du Québec à Montréal = University of Québec in Montréal (UQAM), The Hospital for sick children [Toronto] (SickKids)-University of Toronto-Department of Molecular Genetics-McLaughlin Centre, Universidad de Concepción - University of Concepcion [Chile], University of Minnesota [Twin Cities] (UMN), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Universiteit Gent = Ghent University (UGENT), University of Wrocław [Poland] (UWr), Institute for Marine and Antarctic Studies [Hobart] (IMAS), University of Tasmania [Hobart, Australia] (UTAS), Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, University of Toronto-The Hospital for sick children [Toronto] (SickKids)-Department of Molecular Genetics-McLaughlin Centre, Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Institut National de la Recherche Agronomique (INRA)-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut de Recherche pour le Développement (IRD [France-Sud]), Universiteit Gent = Ghent University [Belgium] (UGENT), Dornelas M., Antao L.H., Moyes F., Bates A.E., Magurran A.E., Adam D., Akhmetzhanova A.A., Appeltans W., Arcos J.M., Arnold H., Ayyappan N., Badihi G., Baird A.H., Barbosa M., Barreto T.E., Bassler C., Bellgrove A., Belmaker J., Benedetti-Cecchi L., Bett B.J., Bjorkman A.D., Blazewicz M., Blowes S.A., Bloch C.P., Bonebrake T.C., Boyd S., Bradford M., Brooks A.J., Brown J.H., Bruelheide H., Budy P., Carvalho F., Castaneda-Moya E., Chen C.A., Chamblee J.F., Chase T.J., Siegwart Collier L., Collinge S.K., Condit R., Cooper E.J., Cornelissen J.H.C., Cotano U., Kyle Crow S., Damasceno G., Davies C.H., Davis R.A., Day F.P., Degraer S., Doherty T.S., Dunn T.E., Durigan G., Duffy J.E., Edelist D., Edgar G.J., Elahi R., Elmendorf S.C., Enemar A., Ernest S.K.M., Escribano R., Estiarte M., Evans B.S., Fan T.-Y., Turini Farah F., Loureiro Fernandes L., Farneda F.Z., Fidelis A., Fitt R., Fosaa A.M., Daher Correa Franco G.A., Frank G.E., Fraser W.R., Garcia H., Cazzolla Gatti R., Givan O., Gorgone-Barbosa E., Gould W.A., Gries C., Grossman G.D., Gutierrez J.R., Hale S., Harmon M.E., Harte J., Haskins G., Henshaw D.L., Hermanutz L., Hidalgo P., Higuchi P., Hoey A., Van Hoey G., Hofgaard A., Holeck K., Hollister R.D., Holmes R., Hoogenboom M., Hsieh C.-H., Hubbell S.P., Huettmann F., Huffard C.L., Hurlbert A.H., Macedo Ivanauskas N., Janik D., Jandt U., Jazdzewska A., Johannessen T., Johnstone J., Jones J., Jones F.A.M., Kang J., Kartawijaya T., Keeley E.C., Kelt D.A., Kinnear R., Klanderud K., Knutsen H., Koenig C.C., Kortz A.R., Kral K., Kuhnz L.A., Kuo C.-Y., Kushner D.J., Laguionie-Marchais C., Lancaster L.T., Min Lee C., Lefcheck J.S., Levesque E., Lightfoot D., Lloret F., Lloyd J.D., Lopez-Baucells A., Louzao M., Madin J.S., Magnusson B., Malamud S., Matthews I., McFarland K.P., McGill B., McKnight D., McLarney W.O., Meador J., Meserve P.L., Metcalfe D.J., Meyer C.F.J., Michelsen A., Milchakova N., Moens T., Moland E., Moore J., Mathias Moreira C., Muller J., Murphy G., Myers-Smith I.H., Myster R.W., Naumov A., Neat F., Nelson J.A., Paul Nelson M., Newton S.F., Norden N., Oliver J.C., Olsen E.M., Onipchenko V.G., Pabis K., Pabst R.J., Paquette A., Pardede S., Paterson D.M., Pelissier R., Penuelas J., Perez-Matus A., Pizarro O., Pomati F., Post E., Prins H.H.T., Priscu J.C., Provoost P., Prudic K.L., Pulliainen E., Ramesh B.R., Mendivil Ramos O., Rassweiler A., Rebelo J.E., Reed D.C., Reich P.B., Remillard S.M., Richardson A.J., Richardson J.P., van Rijn I., Rocha R., Rivera-Monroy V.H., Rixen C., Robinson K.P., Ribeiro Rodrigues R., de Cerqueira Rossa-Feres D., Rudstam L., Ruhl H., Ruz C.S., Sampaio E.M., Rybicki N., Rypel A., Sal S., Salgado B., Santos F.A.M., Savassi-Coutinho A.P., Scanga S., Schmidt J., Schooley R., Setiawan F., Shao K.-T., Shaver G.R., Sherman S., Sherry T.W., Sicinski J., Sievers C., da Silva A.C., Rodrigues da Silva F., Silveira F.L., Slingsby J., Smart T., Snell S.J., Soudzilovskaia N.A., Souza G.B.G., Maluf Souza F., Castro Souza V., Stallings C.D., Stanforth R., Stanley E.H., Mauro Sterza J., Stevens M., Stuart-Smith R., Rondon Suarez Y., Supp S., Yoshio Tamashiro J., Tarigan S., Thiede G.P., Thorn S., Tolvanen A., Teresa Zugliani Toniato M., Totland O., Twilley R.R., Vaitkus G., Valdivia N., Vallejo M.I., Valone T.J., Van Colen C., Vanaverbeke J., Venturoli F., Verheye H.M., Vianna M., Vieira R.P., Vrska T., Quang Vu C., Van Vu L., Waide R.B., Waldock C., Watts D., Webb S., Wesolowski T., White E.P., Widdicombe C.E., Wilgers D., Williams R., Williams S.B., Williamson M., Willig M.R., Willis T.J., Wipf S., Woods K.D., Woehler E.J., Zawada K., Zettler M.L., The Wellcome Trust, European Research Council, and University of St Andrews. Centre for Biological Diversity

Subjects
Data Papers, 0106 biological sciences, Range (biology), QH301 Biology, temporal, NERC, Biodiversity, Matematikk og Naturvitenskap: 400::Zoologiske og botaniske fag: 480 [VDP], BIALOWIEZA NATIONAL-PARK, special, computer.software_genre, [SDV.BID.SPT]Life Sciences [q-bio]/Biodiversity/Systematics, Phylogenetics and taxonomy, 01 natural sciences, species richness, SDG 15 - Life on Land, biodiversity, Global and Planetary Change, B003-ecology, Database, Ecology, Sampling (statistics), SIMULATED HERBIVORY, supporting technologies, LAND-BRIDGE ISLANDS, [SDV.BV.BOT]Life Sciences [q-bio]/Vegetal Biology/Botanics, PE&RC, global, PRIMEVAL TEMPERATE FOREST, Geography, POPULATION TRENDS, turnover, Data Paper, SECONDARY FOREST, Evolution, ESTUARINE COASTAL LAGOON, 010603 evolutionary biology, QH301, [SDV.EE.ECO]Life Sciences [q-bio]/Ecology, environment/Ecosystems, Behavior and Systematics, Anthropocene, spatial, Ecology, Evolution, Behavior and Systematics, VDP::Mathematics and natural science: 400::Zoology and botany: 480, species richne, 14. Life underwater, SDG 14 - Life Below Water, NE/L002531/1, ZA4450, Relative species abundance, ZA4450 Databases, 010604 marine biology & hydrobiology, RCUK, Biology and Life Sciences, DAS, 15. Life on land, DECIDUOUS FOREST, Taxon, Fish, 13. Climate action, MCP, Wildlife Ecology and Conservation, LONG-TERM CHANGE, Species richness, [SDE.BE]Environmental Sciences/Biodiversity and Ecology, computer, BIRD COMMUNITY DYNAMICS, VDP::Matematikk og Naturvitenskap: 400::Zoologiske og botaniske fag: 480
Abstract

Motivation The BioTIME database contains raw data on species identities and abundances in ecological assemblages through time. These data enable users to calculate temporal trends in biodiversity within and amongst assemblages using a broad range of metrics. BioTIME is being developed as a community-led open-source database of biodiversity time series. Our goal is to accelerate and facilitate quantitative analysis of temporal patterns of biodiversity in the Anthropocene. Main types of variables included The database contains 8,777,413 species abundance records, from assemblages consistently sampled for a minimum of 2 years, which need not necessarily be consecutive. In addition, the database contains metadata relating to sampling methodology and contextual information about each record. Spatial location and grain BioTIME is a global database of 547,161 unique sampling locations spanning the marine, freshwater and terrestrial realms. Grain size varies across datasets from 0.0000000158 km2 (158 cm2) to 100 km2 (1,000,000,000,000 cm2). Time period and grain BioTIME records span from 1874 to 2016. The minimal temporal grain across all datasets in BioTIME is a year. Major taxa and level of measurement BioTIME includes data from 44,440 species across the plant and animal kingdoms, ranging from plants, plankton and terrestrial invertebrates to small and large vertebrates. Software format .csv and .SQL., Global Ecology and Biogeography, 27 (7), ISSN:1466-822X, ISSN:1466-8238

Published
2018
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36. Verum and sham acupuncture exert distinct cerebral activation in pain processing areas: a crossover fMRI investigation in healthy volunteers.

Author

Usichenko TI, Wesolowski T, and Lotze M

Subjects
Acupuncture Points, Adult, Brain Mapping, Cross-Over Studies, Foot, Humans, Magnetic Resonance Imaging, Male, Pain physiopathology, Psychophysics, Acupuncture Therapy adverse effects, Acupuncture Therapy methods, Cerebral Cortex physiology
Abstract

Although acupuncture is effective for treating pain, its site-specificity is questioned. The aim was to compare the cerebral responses of needling applied to an acupuncture point to the needling of a sham point, using functional magnetic resonance imaging (fMRI). Twenty-one healthy male volunteers were enrolled. Manual stimulation of the acupuncture (ST44) and sham points on the dorsum of the left foot was applied during fMRI in a crossover manner. fMRI data analysis was performed contrasting the ST44 and the sham conditions. Stimulation intensity, subjective discrimination of the needling site and the incidence of "Qi" sensation were additionally recorded. Stimulation of ST44 acupoint, in comparison to the sham procedure, was associated with an increased fMRI-activation in the primary somatosensory, the inferior parietal and the prefrontal cortex and the posterior insula. Sham needling was associated with increased activation in the anterior cingulate cortex and the anterior insula. Verum acupuncture increased the activity of discriminative somatosensory and cognitive pain processing areas of the brain, whereas sham needling activated the areas responsible for affective processing of pain. This may explain favorable effects of verum acupuncture in clinical studies about treatment of chronic pain patients.

Published
2015
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37. [Standardization of technical terminology].

Author

Wesolowski T

Abstract

This paper analyzes the example of the publishers Oldenbourg and the publication of the 'Illustrierte Technische Wörterbücher' (ITW), a multilingual dictionary which competed with a similar project that the Verein Deutscher Ingenieure (VDI) had already initiated. Its willingness to challenge the vast and well-funded VDI with this project--and to tackle the immense difficulties associated with the dictionary itself, which pioneered the standardization of technical terminology across six languages--indicates that for Oldenbourg, this project was of paramount importance to its reputation. The decision to take the challenge and publish the ITW was the starting point of Alfred Schlomann's career as well as the foundation of Oldenbourgs reputation as a premier publishing house and pioneered the standardization of technical terminology. The example shows that the publishers' decisions had been of paramount importance not only for scientists' careers and as gatekeeper of the scientific community but can also influence the development of science.

Published
2010

38. Acupuncture reveals no specific effect on primary auditory cortex: a functional magnetic resonance imaging study.

Author

Wesolowski T, Lotze M, Domin M, Langner S, Lehmann C, Wendt M, and Usichenko TI

Subjects
Acupuncture Points, Adult, Cross-Over Studies, Humans, Magnetic Resonance Imaging, Male, Models, Statistical, Paresthesia, Acupuncture Therapy, Auditory Cortex physiology
Abstract

Although acupuncture is effective in the treatment of several clinical conditions, its specificity has been questioned. We studied the effects of needle stimulation applied to 'ear-specific' acupuncture point GB43 on activations in primary auditory cortex using functional magnetic resonance imaging in comparison with sham acupuncture. Twenty healthy volunteers participated in this cross-over investigation. Multi-subject analysis showed no significant activations in the gyrus of Heschl during stimulation of the GB43 point or a sham point. In single-subject analysis, activation within the primary auditory cortex was seen in two out of 20 volunteers. We found no evidence for specificity of acupuncture point GB43 in relation to primary auditory activation, previously suggested by two independent research groups.

Published
2009
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40. Testing for density dependence allowing for weather effects.

Author

Rothery P, Newton I, Dale L, and Wesolowski T

Abstract

A test for density dependence in time-series data allowing for weather effects is presented. The test is based on a discrete time autoregressive model for changes in population density with a covariate for the effects of weather. The distribution of the test statistic on the null hypothesis of density independence is obtained by parametric bootstrapping. A computer simulation exercise is used to demonstrate the gain in statistical power by allowing for weather effects. Application of the method to time-series data on three species of butterflies and two species of songbirds showed stronger evidence of density dependence than two standard tests.

Published
1997
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41. Microcalorimetric investigation into the metabolic activity of rat caecal flora in the presence of different sugars and sugar substitutes.

Author

Krüger D, Grossklaus R, Wesolowski T, and Beier M

Subjects
Anaerobiosis, Animals, Calorimetry, Food Additives, Rats, Rats, Inbred Strains, Bacteria metabolism, Cecum microbiology, Disaccharides metabolism, Glucans metabolism, Sorbitol metabolism, Sucrose metabolism, Sugar Alcohols metabolism, Sweetening Agents metabolism
Abstract

When adapting young rats to different sugar substitutes (sorbitol, PolydextroseR and PalatinitR), effects were seen in the caecal morphology and caecal content e.g. bacterial concentration, which did not occur when adapting rats to sugars (glucose, sucrose). For in vitro studies, anaerobic growth of caecal flora in thioglycollate medium with and without the respective substances was monitored by continuous measurement of heat production, optical density and pH. Additionally, biochemical analyses and light microscopic observations were performed in order to detect differences between adapted and non-adapted flora. In particular the microcalorimetric data furnished valuable information about alterations in bacterial metabolic activity after adaptation to sugars and sugar substitutes, and clearly indicated that all the substances tested influenced the metabolism of caecal flora.

Published
1987

43. On the interactions of charged side chains with the alpha-helix backbone.

Author

Godzik A and Wesolowski T

Subjects
Amino Acids, Calorimetry, Models, Molecular, Protein Conformation, Proteins
Abstract

The effects of the position of charged amino acid side chains on the stability of the alpha-helix are investigated. Calculations for the model polyAla 13 residue alpha-helix, with modifications based on experimental work, are performed at three levels of approximation. The observed stabilization of the alpha-helix could be explained by interactions between its macrodipole and charged amino acid side chains. Limitations of the model are discussed.

Published
1988
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44. Animation: a useful tool for protein molecular dynamicists, applied to hydrogen bonds in the active site of elastase.

Author

Swanson SM, Wesolowski T, Geller M, and Meyer EF

Subjects
Binding Sites, Computer Simulation, Hydrogen chemistry, Computer Graphics, Pancreatic Elastase chemistry
Abstract

Massive amounts of coordinate data result from molecular dynamics calculations. The animation program MDKINO is a simple but powerful tool for previewing or reviewing the results. In recent simulations of elastase, we have examined hydrogen bonding patterns, conformational changes involving shifts in ring positions and rotations of amino acid side chains, electric fields in interatomic space, and electric forces acting on chosen nuclei. Animation is also useful for checking on the stability of calculations in progress. Simple programming techniques achieve acceptable levels of animation with readily available hardware (PS330 or PS390 display with a serial interface to a laboratory VAX). In about half an hour, it is possible to make and watch a color stereo "movie" of a selected subsystem of a simulation (up to 1,000 frames of about 100 atoms each).

Published
1989
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