Donostia International Physics Center Research Articles

ФАЗОВАЯ ДИАГРАММА СИСТЕМЫ FeGa2Se4-FeIn2Se4 И КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА FeGaInSe4

Методами дифференциального термического анализа (ДТА) и рентгенофазового анализа (РФА) изучены фазовые равновесия в системе FeGa2Se4-FeIn2Se4. Установлено, что она квазибинарна и характеризуется образованием широких областей твердых растворов со стороны исходных соединений FeGa2Se4 (a-фаза) и FeIn2Se4 (b-фаза). b-фаза состава FeGaInSe4 плавится конгруэнтно при 1222 К и кристаллизуется в тригональной сингонии (Пр. гр. R3m) с параметрами решетки: а = 0.39290(1) нм, с = 3.8542(6) нм. С использованием порошковых дифракционных данных методом Ритвельда определена заселенность кристаллографических позиций в FeGaInSe4 и показано, что она качественно отличается от таковой для FeIn2Se4.
 
 Работа выполнена в рамках научной программы международной лаборатории “Перспективные материалы для спинтроники и квантовых вычислений”, созданной на базе Института катализа и неорганической химии НАНА (Азербайджан) и Международного физического центра Доностиа (Испания).

4th International Conference on Chemical Bonding.

ADVERTISEMENT RETURN TO ISSUEViewpointNEXT4th International Conference on Chemical BondingJesus M. Ugalde*†, Patrick Bultinck‡, F. Matthias Bickelhaupt§∥, and Anastassia N. Alexandrova⊥#View Author Information† Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P. K. 1072, 20080 Donostia, Euskadi, Spain‡ Department of Inorganic and Physical Chemistry, Ghent University (UGent), Krijgslaan 281 (S-3), 9000 Ghent, Belgium§ Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands∥ Institute of Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands⊥ Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States# California NanoSystems Institute, Los Angeles, California 90095, United States*J. M. Ugalde. E-mail: [email protected]Cite this: J. Phys. Chem. A 2016, 120, 47, 9353–9356Publication Date (Web):November 18, 2016Publication History Published online18 November 2016Published inissue 1 December 2016https://doi.org/10.1021/acs.jpca.6b11179Copyright © 2016 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views893Altmetric-Citations1LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (220 KB) Get e-AlertsSUBJECTS:Boron,Chemical bonding,Cluster chemistry,Materials Get e-Alerts

The need for Basic Energy Research

About the Authors Giorgio Benedek, former Professor of Structure of Matter at the University of Milano-Bicocca and Visiting Professor at the Donostia International Physics Center in San Sebastian, is presently the EPL Editor-in-Chief and Fellow of EPS. He is a condensed matter physicist mainly interested in surface dynamics, surface phonon spectroscopy, electron-phonon interaction, and low-dimensional systems such as nanostructured carbon and quantum droplets. Graeme Watt has been the Executive Editor for EPL since 2007. In addition to overseeing the smooth efficient publication of the journal he is also responsible for strategy and development. He can be located promoting EPL at many conferences.

University excellence initiatives in Spain, a possible strategy for optimising resources and improving local performance

This article analyses Spain's Campus of International Excellence (CEI) Programme and its potential for raising the visibility of the country's universities, optimising resources and intensifying interaction with the local surrounds. The examples studied are the UAM–CSIC (Autonomous University of Madrid+National Research Council) and EUSKAMPUS (University of the Basque Country+Donostia International Physics Center) CEIs. The main characteristics, mission and aims of these initiatives are discussed. The results are analysed in terms of the papers published in journals listed in international databases (Web of Science). The analysis compares each university's individual output to the results obtained by these inter-institutional alliances. The improvement observed in all the indicators studied highlights the importance of joining forces to attain higher visibility.

Preface: phys. stat. sol. (c) 7/11–12

AbstractTrends in Nanotechnology (TNT2009)This special issue of Physica Status Solidi presents representative contributions describing the main topics covered at the 10th “Trends in Nanotechnology” (TNT2009) International Conference, held in Barcelona (Spain), September 07–11, 2009.During the last years many international or national conferences have emerged in response to the growing awareness of the importance of nanotechnology as key issue for the future scientific and technological development. Among these, the conference series “Trends in Nanotechnology ” has become one of the most important meeting points in the nano‐technology field: it provides fresh organisation ideas, brings together well known speakers, and promotes a suitable environment for discussions, exchanging ideas, enhancing scientific and personal relations among participants. TNT2009, successful consequence of a coordinated effort among several organising institutions, was organised in a similar way to the prior TNT conferences, with a scientific programme including 6 Invited Speakers and 34 Keynotes covering a wide spectrum of Nanoscience & Nanotechnology research. In 2009, more than 450 scientists worldwide attended this event and contributed with 40 oral contributions and 292 posters, stimulating discussions about their most recent research. The aim of the conference was to focus on the presentation of the latest Nanoscience results obtained worldwide and their related applications and to bring together, in a scientific forum, various groups belonging to industry, universities and government institutions. TNT2009 was again particularly effective at transmitting information and establishing contacts among workers in this field. Graduate students attending such conferences have understood the importance of interdisciplinary skills to afford their future research lines. One of the main objectives of the TNT2009 conference was to provide a platform where young researchers can present their latest work (for the second time, a specific parallel session was dedicated to students) and also interact with high‐level scientists. Therefore, 83 graduate students received a grant allowing them to attend and present their work. In addition, 18 prizes to the best posters were awarded during this event.The following Scientific Institutions, Companies and Government Agencies supported TNT2009: Phantoms Foundation, Universidad de Oviedo, Donostia International Physics Center (DIPC), CIC nanoGUNE Consolider, Consejo Superior de Investigaciones Científicas, Universidad Autónoma de Madrid, Universidad Complutense de Madrid, University of Purdue, Georgia Institute of Technology, CEA/LETI, MINATEC, Universidad de Barcelona, Universidad Autónoma de Barcelona, 22@Barcelona, Knowledge innovation market bcn (Kimbcn), nanoaracat, Instituto Catalán de Nanotecnología, Instituto Universitario de Investigación en Nanociencia de Aragón, Instituto Español de Comercio Exterior (ICEX) & “españa‐technology for life” program, NIMS (Nanomaterials Laboratory) and MANA (International Center for Materials and Nanoarchitectonics), NanoBasque, University of Fribourg and frimat, Adolphe Merkle Institute, Air Force Office of Scientific Research, NSERC/CRSNG (Nano Innovation Platform), GDR‐I/Nano‐I, International Iberian Nanotechnology Laboratory (INL), Institute for Bioengineering of Catalonia (IBEC), Centro de Investigación en Nanomateriales y Nanotecnología (CINN), IE Universidad, Ayuntamiento de Barcelona, Fundación Itma, Ministerio de Ciencia e Innovación, ONCE, Parque Científico de Madrid (PCM), P. Van Hove (private donation), FEI Company, IJ Cambria Scientific, Ambassade de France en Espagne, C'Nano Ile‐de‐France and Wiley‐VCH & PSS.We would also like to thank the following companies and Institutions for their participation: Nanotec Electronica, Fischer, Orsay Physics, Raith, Wiley‐VCH, Scientec, Omicron Nanotechnology, Phantoms Foundation, ICEX, LOT, Photon Lines, nano tech 2010, SMA, nanoaracat, Institut Català d'investigació Química (ICIQ), Parc Científic de Barcelona (PCB), Institute for Bioengineering of Catalonia (IBEC), Barcelona Nanotechnology Cluster Bellaterra (BCN‐b), Institut de Nanociencia i Nanotecnología (IN2UB), Institut de Ciències Fotòniques (ICFO), Center for Research in NanoEngineering (CRNE), EMaS Research Center and LEITAT Technological Center.We invite readers of this special issue to join us in the Canary Islands (Spain), where the next “Trends in Nanotechnology” 2011 edition will take place (http://www.tntconf.org) (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

In the last two decades matrix isolation techniques have achieved a notable success for several types of spectroscopy, ranging from infrared, optical absorption, laser-induced fluorescence and electron-spin resonance spectroscopy. Their major accomplishment lies on the possibility of embedding a guest molecule inside a host that acts as spectator and is inert towards any type of chemical interaction at very low temperatures (4–12 K). The most successful isolations occur when the gas used to trap the guest molecule is a light noble gas, known for its reluctance to form any type of chemical bond. The recent discoveries of stable noble gas complexes, such as HArF and NgAuF (Ng=Ar, Kr, Xe), have spurred new questions regarding the actual inertness of Ng hosts in matrix isolation, especially when actinide molecules, capable of forming bonds possibly involving the close-lying 5f, 6d, and 7s orbitals, are trapped. In particular, the molecules CUO and UO2 have challenged this paradigm, having shown in recent years a very probable noble-gas-induced ground state reversal going from Ne to Ar as the isolating gases. On investigating the UO2 molecule in more detail, Andrews et al. in 2000 noticed a large frequency shift for the asymmetric stretching mode at n=776 cm!1 in solid Ar, as compared to solid Ne at n=915 cm!1.[8] Such a significant shift can only be explained with the help of highly accurate calculations by exploring several electronic states and matching the measured asymmetric U!O stretch vibration with the computed ones. Following this procedure, the two possible candidates to the ground-state reversal have been recognized in the F2u (ground state in gas phase) and the H4g states, with their values being computed at n=919 and 824 cm!1, respectively, by using density functional theory (DFT). Subsequently, Heaven et al. have recorded fluorescence spectra attributed to UO2 in solid Ar and concluded that the pattern of low-lying electronic excited states is consistent with their previous gas-phase measurements, where they established the F2u as the ground state and stated that reversal of the ground state in solid Ar is unlikely. As a consequence of this contradicting situation, theoretical chemists carried out state-of-the-art calculations pinpointing the F2u state as the ground state and describing with great precision the excitation spectrum of the UO2 molecule. However, the calculations have been done for the bare molecule, certainly a good approximation for the gas phase, but not for the matrix. Now with improvement of computer architecture, we can use computationally intensive methods to study the electronic excited states of the UO2 molecule with a shell of noble gas atoms. In this work, we decided to run CASSCF/ CASPT2 calculations on the UO2(Ng)4 [Ng=Ne, Ar] complex, where the four noble gas atoms are displaced along the equatorial plane at a fixed equal U!Ng bond length, thus enforcing a D4h symmetry (D2h in the calculations). We decided to keep the inversion center to distinguish between the ungerade and gerade states and to allow maximum computational advantage. See the Supporting Information for more details. In Figure 1, the SO-CASPT2 potential energy surface (PES) computed with MOLCAS is depicted for the most [a] Prof. Dr. L. Gagliardi Department of Chemistry University of Minnesota and Supercomputing Institute 207 Pleasant St. SE, Minneapolis, MN 55455 (USA) Fax: (+1)6126 267 541 E-mail : gagliard@umn.edu [b] Dr. I. Infante Kimika Fakultatea Euskal Herriko Unibertsitatea and Donostia International Physics Center (DIPC) P.K. 1072, 20080 Donostia, Euskadi (Spain) [c] Prof. Dr. L. Andrews Department of Chemistry, University of Virginia Charlottesville, Virginia 22904-4319 (USA) [d] Dr. X. Wang Department of Chemistry, Tongji University 200092 Shanghai (China) Supporting information for this article is available on the WWW under http://dx.doi.org/10.1002/chem.201002549.

Preface: Phys. Status Solidi C 6/10

AbstractTrends in Nanotechnology (TNT2008)This issue of physica status solidi (c) presents representative contributions describing the main topics covered at the 9th “Trends in Nanotechnology” (TNT2008) International Conference, held in Oviedo (Spain), 1–5 September 2008. Further articles from TNT2008 are published in physica status solidi (a) 206, No. 10 (2009) on pp. 2217–2254.During the last years many international or national conferences have emerged in response to the growing awareness of the importance of nanotechnology as key issue for the future scientific and technological development. Among these, the conference series “Trends in Nanotechnology” has become one of the most important meeting points in the nanotechnology field: it provides fresh organisation ideas, brings together well known speakers, and promotes a suitable environment for discussions, exchanging ideas, and enhancing scientific and personal relations among participants. TNT2008, successful consequence of a coordinated effort among several organising institutions, was organised in a similar way to the prior TNT conferences, with a scientific programme including 32 keynote lectures covering a wide spectrum of nanoscience and nanotechnology research. In 2008, more than 285 scientists worldwide attended this event and contributed with 46 oral contributions and 156 posters, stimulating discussions about their most recent research.The aim of the conference was to focus on the presentation of the latest nanoscience results obtained worldwide and their related applications and to bring together, in a scientific forum, various groups belonging to industry, universities and government institutions. TNT2008 was again particularly effective at transmitting information and establishing contacts among workers in this field. Graduate students attending such conferences have understood the importance of interdisciplinary skills to afford their future research lines. One of the main objectives of the TNT2008 conference was to provide a platform where young researchers can present their latest work (for the second time, a specific parallel session was dedicated to students) and also interact with high‐level scientists. Therefore, 52 graduate students received a grant allowing them to attend and present their work. In addition, 19 prizes to the best posters were awarded during this event.The following scientific institutions, companies and government agencies supported TNT2008: Phantoms Foundation, Universidad de Oviedo, Donostia International Physics Center (DIPC), CIC nanoGUNE Consolider, Consejo Superior de Investigaciones Cientνficas, Universidad Autσnoma de Madrid, Universidad Complutense de Madrid, University of Purdue, Georgia Institute of Technology, CEA/LETI, MINATEC, Instituto Español de Comercio Exterior (ICEX) & “españa‐technology for life” program, NIMS (Nanomaterials Laboratory) and MANA (International Center for Materials and Nanoarchitectonics), University of Fribourg and frimat, Air Force Office of Scientific Research, The Office of Naval Research International Field Office (ONRIFO), iNANO, NSERC/CRSNG (Nano Innovation Platform), GDR‐E/NanoE, Raith GmbH, Parque Cientνfico de Barcelona (PCB), IE Universidad, cajAstur, Gobierno del Principado de Asturias, Ayuntamiento de Oviedo, Auditorio Palacio de Congresos Prνncipe Felipe, Fundaciσn Itma, Instituto de Desarrollo Econσmico del Principado de Asturias (IDEPA), Bioker Research, Ministerio de Ciencia e Innovaciσn, Parque Científico de Madrid (PCM), Forschungszentrum Jülich, nanoICT Coordination Action & EU/ICT/FET, P. Van Hove (private donation), and Wiley‐VCH with physica status solidi (pss).We would also like to thank all the participants for their assistance, the authors for their written contributions and the following companies for their participation: Nanotec Electronica, Raith, Scientec, Biometa, Telstar Instrumat, Omicron Nanotechnology, Crestec Corporation, Phantoms Foundation, ICEX, Wiley‐VCH and nanoICT EU project.We invite readers of this special issue to join us in Barcelona (Spain) and Braga (Portugal), respectively, where the next “Trends in Nanotechnol‐ogy” 2009 and 2010 editions take place (www.tntconf.org).idi for the rapid publication of the proceedings (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Trends in Nanotechnology (TNT2007)

AbstractThis special issue of physica status solidi (a) presents representative contributions describing the main topics covered at the eighth Trends in Nanotechnology (TNT2007) International Conference, held in San Sebastian (Spain), 3–7 September 2007.During the last years many international or national conferences have emerged in response to the growing awareness of the importance of nanotechnology as key issue for the future scientific and technological development. Among these, the conference series Trends in Nanotechnology has become one of the most important meeting points in the nanotechnology field: it provides fresh organisation ideas, brings together well known speakers, and promotes a suitable environment for discussions, exchanging ideas, and enhancing scientific and personal relations among participants. TNT2007, successful consequence of a coordinated effort among several institutions, was organised in a similar way to the prior TNT conferences, with an impressive scientific programme including 41 Keynote and Invited lectures covering a wide spectrum of Nanoscience & Nanotechnology research. In 2007, more than 425 scientists worldwide attended this event and contributed with 70 oral contributions and 263 posters, stimulating discussions about their most recent research. The TNT2007 edition was organised in San Sebastian (Spain) to stress in particular the importance at the European level of the “Basque Country Nanoscience and Technological Offer”.The aim of the conference was to focus on the presentation of the latest Nanoscience results obtained worldwide and their related applications and to bring together, in a scientific forum, various groups belonging to industry, universities and government institutions. TNT2007 was again particularly effective at transmitting information and establishing contacts among workers in this field. Graduate students attending such conferences have understood the importance of interdisciplinary skills to afford their future research lines. One of the main objectives of the TNT2007 conference was to provide a platform where young researchers can present their latest work (for the first time, a specific parallel session was dedicated to students) and also interact with high‐level scientists. Therefore, 82 graduate students received a grant allowing them to attend and present their work. In addition, 18 prizes to the best posters were awarded during this event.The following Scientific Institutions, Companies and Government Agencies supported TNT2007: Phantoms Foundation, Donostia International Physics Center (DIPC), CIC nanoGUNE Consolider, Consejo Superior de Investigaciones Científicas, Universidad Autónoma de Madrid, Universidad Complutense de Madrid, Universidad de Oviedo, University of Purdue, Georgia Institute of Technology, CEA/LETI, Instituto Español de Comercio Exterior (ICEX), “españa‐technology for life” program, CEA/DRFMC, MINATEC, NIMS (Nanomaterials Laboratory), Air Force Office of Scientific Research (AFOSR), The Office of Naval Research International Field Office (ONRIFO), iNANO, Engineering and Physical Sciences Research Council, NSERC/CRSNG (Nano Innovation Platform), GDR‐E/NanoE, Raith GmbH, Nanoquanta (NoE), European Theoretical Spectroscopy Facility (ETSF), Parque Científico de Barcelona (PCB), Universidad SEK, Ayuntamiento de San Sebastian, Ministerio de Educación y Ciencia (MEC), Parque Científico de Madrid (PCM), IJ Cambria Scientific, FEI Company, Spanair, Forschungszentrum Jülich, P. Van Hove (private donation) and Wiley‐VCH & pss.We would also like to thank all the participants for their assistance, the authors for their written contributions and the following companies for their participation: Nanotec Electronica, Raith, Scientec, Schaefer Techniques, Biometa, Telstar Instrumat, HWL Scientific Instrument, Omicron Nanotechnology, Nanotimes, Phantoms Foundation, Wiley‐VCH, IK4, Tecnalia, DIPC, UPV‐EHU/Polymat, UPV‐EHU/ “Materials+Technologies” Research Group, CIC nanoGUNE, CIC biomaGUNE, CIC microGUNE, UPV‐EHU/NanoBioterm Group and Midatech.We invite readers of this special issue to join us in Oviedo (Spain), where the next Trends in Nanotechnology edition will take place in 2008 (http://www.tntconf.org). (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Preface: phys. stat. sol. (a) 204/6

This special issue of physica status solidi (a) contains a compilation of contributions representing the main topics covered at the seventh Trends in Nanotechnology (TNT2006) International Conference, held in Grenoble (France), 4–8 September 2006. During the last years many international or national conferences have emerged in response to the growing awareness of the importance of nanotechnology as key issue for the future scientific and technological development. Among these, the conference series Trends in Nanotechnology has become one of the most important meeting points in the nanotechnology field: it provides fresh organisation ideas, brings together well known speakers, and promotes a suitable environment for discussions, exchanging ideas, enhancing scientific and personal relations among participants. TNT2006 was organised in a similar way to the prior TNT conferences, with an impressive scientific programme including 36 Keynote lectures, without parallel sessions, covering a wide spectrum of Nanoscience & Nanotechnology research. In 2006, more than 380 scientists worldwide attended this event and contributed with 70 oral contributions and 210 posters, stimulating discussions about their most recent research. The TNT2006 edition was organised outside of Spain for the first time – namely in Grenoble (France) – to stress the importance of the launch of the Centre of Innovation in Micro and Nanotechnology (MINATEC) at the European level. The aim of the conference was to focus on the presentation of the latest Nanoscience results obtained worldwide and their related applications and to bring together, in a scientific forum, various groups belonging to industry, universities and government institutions. TNT2006 was particularly effective at transmitting information and establishing contacts among workers in this field. Graduate students attending such conferences have understood the importance of interdisciplinary skills to successfully develop their future research lines. One of the main objectives of the TNT2006 conference was to provide a platform where young researchers can present their latest work and also interact with high-level scientists. Therefore, 65 graduate students received a grant allowing them to attend and present their work. In addition, 21 prizes to the best posters were awarded during this event. TNT2006 is the successful consequence of a coordinated effort among several organising Institutions: Phantoms Foundation, Universidad Autónoma de Madrid, Universidad Carlos III de Madrid, Universidad Complutense de Madrid, Universidad de Oviedo, Donostia International Physics Center, Nanomaterials Laboratory-NIMS, CEA/LETI, MINATEC, University of Purdue and Georgia Institute of Technology. In addition, we are indebted to the following institutions, companies and government agencies for their help and financial support: CEA/DSM/DFRMC, Ecole Centrale Paris, Air Force Office of Scientific Research, The Office of Naval Research International Field Office (ONRIFO), iNANO, NSERC/CRSNG (Nano Innovation Platform), GDR-E/NanoE, Raith GmbH, World Scientific and Imperial College Press, Parque Cientifico de Barcelona (PCB)-CREBEC, Universidad SEK, Parque Científico de Madrid (PCM), Springer, Institute of Physics Publishing, Merck, IJ Cambria Scientific, NanoSciences Rhone Alpes, Ville de Grenoble, INPGrenoble, Université Joseph Fourier, Délégation Générale pour l'Armement (DGA), Institut de l'Ecole Normale Supérieure, P. Van Hove (private donation), Royal Society of Chemistry and Wiley-VCH & pss. We would also like to thank all the participants for their assistance, the authors for their written contributions and the following companies for their participation: NanoTec, Raith GmbH, Scientec, Schaefer Techniques, Orsay Physics, Atomic Force, Omicron Nanotechnology, Fondis Electronic, EPISTEP/Alma Consulting, Atomistix, FinNano, Nanotimes, Institute of Physics Publishing, CEA, World Scientific and Imperial College Press and Wiley-VCH. We invite readers of this special issue to join us in San Sebastian (Spain), where the next Trends in Nanotechnology 2007 edition will take place (http://www.tnt2007.org). (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Optical Absorption Spectra of V+4 Isomers: One Example of First-Principles Theoretical Spectroscopy with Time-Dependent Density Functional Theory

This work was supported by MCYT and MEC of Spain (Grants MAT2002-04499-C02-01 and MAT2005-06544-C03-01), and by Junta de Castilla y Leon (Grant VA039A05).J.I.M. acknowledges support from the MEC under the F.P.I. graduate fellowship program and the hospitality of the Institut fur Theoretische Physik (Freie Universitat Berlin). J.A.A. and J.I.M. acknowledge the hospitality and support of the Donostia International Physics Center (DICP).A.C.ackno wledges support from the Sonderforschungsbereich 450 and the European Theoretical Spectroscopy Facility (ETSF).We were partially supported by the EC 6th Framework Network of Excellence NANOQUANTA (NMP4-CT-2004-500198).AR acknowledges the 2005 Bessel research award of the Humboldt Foundation.

Editorial: Trends in Nanotechnology (TNT2005)

AbstractThis special issue of physica status solidi (a) presents representative contributions describing the main topics covered at the sixth “Trends in Nanotechnology” (TNT2005) International Conference, held in Oviedo (Spain), 29 August–2 September 2005.During the last years many international or national conferences have emerged in response to the growing awareness of the importance of nanotechnology as key issue for the future scientific and technological development. Among these, the conference series “Trends in Nanotechnology” has become one of the most important meeting points in the nanotechnology field: it provides fresh organisation ideas, brings together well known speakers, and promotes a suitable environment for discussions, exchanging ideas, enhancing scientific and personal relations among participants. TNT2005 was organised in a similar way to the five prior TNT conferences, with an impressive scientific programme including 40 Keynote lectures and two Nobel prizes, without parallel sessions, covering a wide spectrum of Nanotechnology research. In 2005, more than 360 scientists worldwide attended this event and contributed with more than 60 oral contributions and 250 posters, stimulating discussions about their most recent research.The aim of the conference was to focus on the applications of Nanotechnology and to bring together, in a scientific forum, various worldwide groups belonging to industry, universities and government institutions. TNT2005 was particularly effective at transmitting information and establishing contacts among workers in this field. Graduate students attending such conferences have understood the importance of interdisciplinary skills to afford their future research lines. 76 graduate students received a grant allowing them to present their work. 28 prizes to the best posters were awarded during this event. We would like to thank all the participants for their assistance, as well as the authors for their written contributions.TNT2005 is the successful consequence of a coordinated effort among several organising Institutions: PHANTOMS Foundation, Universidad Autónoma de Madrid, Consejo Superior de Investigaciones Científicas, Universidad Carlos III de Madrid, Universidad Complutense de Madrid, Universidad de Oviedo, Donostia International Physics Center, Nanomaterials Laboratory‐NIMS, CEA/LETI and CEA/DSM/DFRMC, University of Purdue and Georgia Institute of Technology. In addition, we are indebted to the following institutions, companies and government agencies for their help and financial support: NASA, Air Force Office of Scientific Research, iNANO, NSERC/CRSNG (Nano Innovation Platform), Sociedad de Microscopía Española (SME), Wiley‐VCH, Raith GmbH, The European Office of Aerospace Research and Development (EOARD), The Office of Naval Research International Field Office (ONRIFO), World Scientific and Imperial College Press, Ministerio de Educación y Ciencia, Parque Científico de Barcelona, Parque Científico de Madrid, Tyndall National institute, Nanoquanta, GDR‐E Nano‐E, Minatec, Dupont, Physica Status Solidi, Zeiss, Ayuntamiento de Oviedo, Gobierno de Principado de Asturias, Asturiana de Zinc, cajAstur, Aleastur, Aceralia‐Grupo Arcelor, Saint‐Gobain Cristaleria, Mediadores Asociados Asturianos and Inderscience Publishers.We would like also to thanks the following companies for their participation: NanoTec, Raith GmbH, Scientec, NT‐MDT, Schaefer Techniques, Suss Microtec, Carl Zeiss, Biometa, Wiley‐VCH, World Scientific and Imperial College Press and Atomic Force.We invite readers of this special issue to join us in Grenoble (France), where the next “Trends in Nanotechnology” 2006 edition will take place (http://www.tnt2006.org).

Introduction

Theoretical modeling has evolved into a very important tool in biochemistry and biophysics and ranges from elementary modeling of quantitative structure–activity relationships, electrostatic maps, or docking to classical molecular dynamics simulations or sophisticated quantum chemical treatments. Theoretical biochemists have over the years successfully addressed a wide variety of topics, such as enzymatic reactions, drug design, DNA structure and function, biomimetics, and of course the recent applications in the area of bioinformatics. The field, both in terms of areas of applications as well as new or combined methodologies, grows rapidly, and new developments are being made in a seemingly endless flow. In March 2003, a symposium was arranged in the field of Theoretical Biophysics, at the Donostia International Physics Center, Euskal Herriko Unibertsitatea, in the beautiful city of Donostia/San Sebastian, in Northern Spain. The aim of the symposium was not only to present explicit results from recent modeling studies but also to allow for presentations of novel methodologies and to do so in a setting that allowed for plentiful discussions and exchange of knowledge and ideas. To this end, it was decided to significantly limit the number of participants, to allow for a more intimate setting. The symposium thus brought together 45 participants, ranging from senior researchers to first-year PhD students, representing a total of 18 universities from seven countries. Several of the presentations in the more applied areas were devoted to enzyme catalysis, such as radical enzymes, peptide bond cleavage, biochemical Claisen rearrangements, and phosphate ester hydrolysis. We also saw several contributions on drug design. Alzheimer's disease, antimetastatic and anticancer drugs, antibiotics, and antioxidants were among the topics covered in the presentations. Other applications dealt with modeling of ion channels or reactions in interstellar clouds leading to organic and prebiotic molecules. In the more methodology-oriented parts, much emphasis was put on new quantum mechanics/molecular mechanics hybrid methods or quantum chemically based dynamics simulations. Also, other recent developments, such as time-dependent density functional theory for excited state properties and dynamics, new molecular dynamics simulations techniques, and new approaches in theoretical electrochemistry were covered. The meeting generated much discussion, as well as a splendid array of social activities: in all, a most successful event, providing valuable new insights in an informal setting. It is our hope that the articles presented in the symposium proceedings will give an indication of some of the excellent science being conducted in the area of theoretical biophysics.