poro~ilo o delu 2001 annual report 2001 · 2006. 9. 28. · - prof. dr. milenko ro[- prof. dr....

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Laboratorij za molekularno modeliranje in NMR spektroskopijoLaboratory for Molecular Modelling and NMR Spectroscopy

Poro~ilo o delu 2001

Annual Report 2001

Ljubljana, 2001

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Zalo`il / Published by: Kemijski in{titut, Hajdrihova 19, SI - 1000 Ljubljana

Urednica / Editor: Mateja Jeras

Design / Design: Katja [kerlevaj Zelinka

Grafi~na priprava / DTP: Look d.o.o.

Tisk / Printed by: Littera Picta

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Laboratorij za molekularno modeliranje in NMR spektroskopijoLaboratory for Molecular Modelling and NMR SpectroscopyKazaloIndex

Kazalo

Index

Beseda direktorja / Word of the Director ............................................................................................................ 4

Organizacijska shema / Organisation chart .......................................................................................................... 7

Vodstvo in{tituta / Institute management ........................................................................................................... 8

Finance / Finances ...................................................................................................................................... 10

Zaposleni / Employees ................................................................................................................................. 17

Doktorati in magisteriji v letu 2001 / Doctoral and Master’s thesis in year 2001 ........................................................ 19

Objave v letu 2001 / Published in 2001 ........................................................................................................... 20

Mednarodno sodelovanje / International cooperation ........................................................................................... 22

Laboratorij za molekularno modeliranje in NMR spektroskopijo / Laboratory for Molecular Modelling and NMR Spectroscopy .... 23

Laboratorij za spektroskopijo materialov / Laboratory for Material Spectroscopy ......................................................... 31

Laboratorij za kemometrijo / Laboratory of Chemometrics .................................................................................... 39

Laboratorij za analizno kemijo / Laboratory for Analytical Chemistry ........................................................................ 47

Laboratorij za kemijo, biologijo in tehnologijo vod / Laboratory for Chemistry, Biology and Water Technology ................... 53

Laboratorij za prehrambeno kemijo / Laboratory for Food Chemistry ....................................................................... 59

Laboratorij za polimerno kemijo in tehnologijo / Laboratory for Polymer Chemistry and Technology ................................ 63

Laboratorij za organsko kemijo in sintezo zdravil / Laboratory for Organic and Medicinal Chemistry ................................ 69

Laboratorij za anorgansko kemijo in tehnologijo / Laboratory for Inorganic Chemistry and Technology ............................. 73

Laboratorij za impedan~no spektroskopijjo / Laboratory for Impedance Spectroscopy .................................................. 81

Laboratorij za biosintezo in biotransformacijo biolo{ko aktivnih snovi /Laboratory for Biosynthesis and Biotransformation of Biologically Active Substances .................................................. 87

Laboratorij za biotehnologijo in industrijsko mikologijo / Laboratory for Biotechnology and Industrial Mycology ................ 93

Laboratorij za katalizo in reakcijsko in`enirstvo / Laboratory of Catalysis and Chemical Reaction Engineering ...................... 99

Laboratorij za kemijsko procesno in‘enirstvo / Laboratory for Chemical Process Engineering ........................................ 105

Nacionalni center za NMR spektroskopijo visoke lo~ljivosti - lokacija KI /National Centre for High Resolution NMR Spectroscopy - location NIC ................................................................... 111

Splo{ni sektor / General sector ...................................................................................................................... 117

Bibliografija v letu 2001 / Bibliography in year 2001 .......................................................................................... 119

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Beseda direktorja

Word of the Director

In 2001, the National Institute of Chemistrysuccessfully carried out its mission as a high-quality research organisation wishing to makean important contribution to economicprogress and improving the quality of life inSlovenia.The operation of the institute comprised:- Basic and applied research,- Staff training and education, and- Targeted development work.The institute’s research was focussed on the ar-eas of theoretical chemistry and spectroscopy,chemical analysis, chemistry environmental andtechnology, chemical engineering, biotechnol-ogy, and pharmaceutical and material chemistry.

To a large extent, in 2001 we concentrated oninternational cooperation. We succeeded inenhancing numerous bilateral, COST, EUREKA,NATO and other international projects in the5th EU framework programme. Through re-search work in 5FP projects, research groupsof the institute established closer links withresearchers in academic institutions and com-panies around the world, raising the profile ofthe Institute abroad and increasing the ex-change of researchers, including researchersfrom other countries coming to the Institute.In addition to joint work with researchersaround the world and exchanges of research-

Kemijski in{titut je v letu 2001 uspe{no oprav-ljal poslanstvo vrhunske raziskovalne organi-zacije, ki ‘eli pomembno prispevati h gospo-darskemu napredku in izbolj{evanju kvalitete‘ivljenja v Sloveniji.Delovanje in{tituta je obsegalo- temeljne in aplikativne raziskave,- usposabljanje in izobra‘evanje kadrov ter- ciljno razvojno delo.Raziskave in{tituta so bile usmerjene na po-dro~je teoreti~ne kemije in spektroskopije, ana-lizne kemije, kemije in tehnologije okolja, ke-mijskega in‘enirstva, biotehnologije, kemijezdravil in prehrane ter materialov.

V letu 2001 smo se v veliki meri posvetili med-narodnemu sodelovanju. Uspeli smo uspe{nonadgraditi {tevilne bilateralne, COST, EUREKA,NATO in druge mednarodne projekte s pro-jekti 5. okvirnega programa EU. Z raziskoval-nim delom pri projektih 5.OP so se raziskoval-ne skupine in{tituta tesneje povezale z razi-skovalci v akademskih in{titucijah in podjetjihv svetu, dosegli smo bolj{o razpoznavnost in-{tituta v tujini in ve~jo izmenjavo raziskovalcevtudi v smeri iz drugih dr‘av na Kemijski in{ti-tut. Poleg skupnega dela z raziskovalci po sve-tu in izmenjave raziskovalcev pomenijo evrop-ski projekti tudi pomemben finan~ni prihodekza izpeljavo zahtevnih projektov. V letu 2002

Beseda direktorjaWord of the Director

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ers, European projects also provide an impor-tant source of funding for the implementationof demanding projects. European projects willrepresent more than 7% of the total income ofthe Institute in 2002. Some projects have beenprepared in conjunction with Slovene compa-nies, and we are delighted that together we willcontribute our knowledge and obtain the knowl-edge of others to the benefit of all partners.

The results presented in the report point tothe excellent results of work in the last year.Numerous original scientific works were pub-lished in distinguished journals. The high levelof knowledge enabled successful educationof young researchers and lead to a significantincrease in cooperation with companies. The22% increase in revenues of the Institute in2001 enabled significant updating of researchequipment. With the help of the Ministry ofEducation, Science and Sport we conducted anumber of important renovations of NationalInstitute of Chemistry premises which, togetherwith the planned interventions in the next fewyears will also provide better working condi-tions for employees.

A major event at the National Institute of Chem-istry last year was the award of the title of Hon-orary Member of the National Institute of Chem-istry. Academician professor Dr Du{an Hadìbecame the thirteenth honorary member in the55-year history of the Institute. Prof. Hadì hasbeen researching at the Institute ever since itwas founded and has played a major role in theachieved level of research and in the develop-ment of the National Institute of Chemistry intoa modern institute enjoying a distinguishedreputation at home and around the world. Wewish Professor Hadì many more years of suc-cessful research work at the Institute.

The basic role of the National Institute of Chem-istry will continue to be the acquisition of newknowledge and its transfer through trainingand education of young researchers and co-

bodo predstavljali evropski projekti ‘e preko7% vseh prihodkov in{tituta. Nekatere projek-te smo pripravili skupaj s slovenskimi podjetjiin veselimo se, da bomo skupaj prispevali svo-je znanje ter pridobili znanje drugih v koristvseh partnerjev.

V poro~ilu prikazani dose‘ki ka‘ejo na zelo do-bro opravljeno delo v preteklem letu. V ugled-nih revijah so bila objavljena {tevilna izvirnaznanstvena dela. Visok nivo znanja je omogo-~il uspe{no izobra‘evanje mladih raziskoval-cev in pomembno pove~an obseg sodelovanjas podjetji. Za 22 % pove~ani prihodki in{titutav letu 2001 so omogo~ili pomembno posodo-bitev raziskovalne opreme. S pomo~jo Mini-strstva za {olstvo, znanost in {port smo uresni-~ili nekaj pomembnih sanacij prostorov KI, kibodo skupaj z na~rtovanimi posegi v nasled-njih letih omogo~ili tudi bolj{e delovne pogo-je zaposlenim.

Velik dogodek na in{titutu je bila v lanskemletu tudi podelitev naziva âstni ~lan Kemij-skega in{tituta. Trinajsti ~astni ~lan v 55-letnizgodovini in{tituta je postal akademik prof.dr. Du{an Had‘i. Prof. Had‘i na in{titutu razi-skuje vse od njegove ustanovitve in ima velikezasluge za dose‘eno raven raziskav in za razvojKemijskega in{tituta v moderno ustanovo, kiu‘iva ugled doma in po svetu. Profesor Had‘i-ju ‘elimo {e vrsto let uspe{nega raziskovalne-ga dela na in{titutu.

Tudi v prihodnje bo osnovna nalogaKemijskega in{tituta pridobivanje in ustvarjan-je novih znanj in njihov prenos z usposablja-njem in izobra‘evanjem mladih raziskovalcevter sodelovanjem s partnerji z industrije. Za-stavljene cilje bomo lahko dosegli le s sode-lovanjem z najbolj{imi raziskovalnimi skupi-nami v Sloveniji in po svetu.

Preteklo leto je bilo za Kemijski in{titut uspe-{no. Zahvala za to gre vsem sodelavcem in{ti-tuta, prijateljem in poslovnim partnerjem. Pre-


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operation with partners in industry. We willonly be able to achieve these objectivesthrough cooperation with the best researchgroups in Slovenia and around the world.

Last year was a success for National Institute ofChemistry. Thanks for this should go to all staffof the Institute, friends and business partners.I am convinced that in the future we will con-tinue to set high goals and together success-fully achieve them.

pri~an sem, da si bomo tudi v prihodnje sku-paj postavljali visoke cilje in jih skupaj uspe-{no uresni~evali.

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Organizacijska shema

Organisation chart

Organizacijska shemaOrganisation chart

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Vodstvo in{tituta

Institute management

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- prof. dr. Branko STANOVNIK- dr. Brina ORNIK- dr. Tamara LAH- prof. dr. Miha JAPELJ- prof. dr. Jo‘e [KERJANC- prof. dr. Du{an HAD@I- dr. Ljudmila FELE- dr. Majda @IGON- dr. Janez PLAVEC

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- dr. Janez MAVRI- prof. dr. Janez LEVEC- dr. Janez PLAVEC- prof. dr. Milenko RO[- dr. Marjana NOVI^- prof. dr. Ven~eslav KAU^I^- dr. Janez JAMNIK- dr. Mirko PRO[EK- prof. dr. Radovan KOMEL

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- dr. Mirko PRO[EK- prof. dr. Viktor GRILC- dr. Matic LEGI[A- prof. dr. Milenko RO[- prof. Dr. Branko BOR[TNIK- dr. Majda @IGON- prof. Dr. Ven~eslav KAV^I^- prof Dr. Janez LEVEC- dr. Janez MAVRI

Vodstvo in{titutaInstitute management

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��+'��'��4��5��6��.�5��--.*��+��,��+�#5-�,��In October of 2001 academician Prof. Dr. Du{anHad‘i has been granted a title of Honorarymember of National Institute of Chemistry. Hiswork has been linked to theInstitute since itsestablishment in 1953, when he formed theDepartment of Structural Chemistry which un-der his leadership (until he retired in 1992)became one of the leading world centres inthe area of infrared spectroscopy.The main area of work of Academician Had‘i islinked to research of hydrogen bonds. He dis-covered the majority of the phenomenologyof strong hydrogen bonds. His research at-tracted numerous doctorate candidates andspread knowledge of infrared and Raman spec-troscopy and their application to basic researchand industry in Slovenia and the various partsof the former Yugoslavia.Currently, academician Had‘i is once again in-tensively engaged with current problems ofstrong hydrogen bonds, and in cooperationwith scientists in Slovenia and abroad is at-tempting to resolve numerous contradictionsand to fill gaps in our understanding of stronghydrogen bonds.

��,��5��--*�,- prof. dr. Igor BELI^, 19.12.1986- dr. Marta BLINC, 19.12.1986- prof.dr. Bojan DR@AJ, 19.12.1986- dr. Jo‘e FEGE[, 19.12.1986- prof. dr. Vera JOHANIDES, 19.12.1986- prof.dr. Roman MODIC, 19.12.1986

��+'��'�4�� 5��6�� .� ��,�� -�7,�)��4��V oktobru 2001 je bil akademiku prof.dr.Du-{anu Had‘iju podeljen naziv ^astni ~lanKemijskega in{tituta. S svojim delom povezans Kemijskim in{titutom ‘e od njegove ustano-vitve l. 1953, ko je osnoval Oddelek za struk-turno kemijo, ki je pod njegovim vodstvom (doupokojitve l.1992) postal eden izmed vodilnihsvetovnih centrov na podro~ju infrarde~e spek-troskopije.Glavno podro~je dela akademika Had‘ija je ve-zano na raziskave vodikove vezi. Odkril je ve~i-no fenomenologije mo~nih vodikovih vezi. Ksvojim raziskavam je pritegnil {tevilne dokto-rande in raz{iril poznavanje infrarde~e in Ra-manske spektroskopije in njune aplikacije v os-novnih raziskavah ter industriji v Sloveniji indelih nekdanje Jugoslavije.Sedaj se akademik Had‘i ponovno intenzivnoukvarja z zelo aktualno problematiko mo~nihvodikovih vezi in v sodelovanju z znanstvenikipri nas in v svetu posku{a re{iti {tevilna proti-slovja in izpopolniti vrzeli v razumevanju mo~-nih vodikovih vezi.

- prof. dr. Tihomir NOVAKOV, 19.12.1986- prof. dr. Walter STEINER, 15.6.1994- prof. dr. Robert LAFFERTY, 15.6.1994- prof. dr. Luc MASART, 8.3.1995- prof. dr. Joachim MAIER, 17.4.1996- prof. dr. R. HELLIWELL, 21.10.1996- prof. dr. Du{an HAD@I, 9.10.2001

Vodstvo in{titutaInstitute management

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� % /�! �8 �! 1��1�!��9�1�8%��%��1��8%��!��!�� Poslovni rezultat Kemijskega in{tituta v letu 2001ocenjujemo kot uspe{en, saj smo poslovno letozaklju~ili s pozitivnim finan~nim izidom v vi{ini94.416.658,93 SIT, kar predstavlja 5,2 % vsehprihodkov in{tituta.

V preteklem letu se je cena raziskovalne ure pove~letnem zaostajanju dvignila za pribl. 16 do19 %, kar je vplivalo na vi{je pogodbenevrednosti za programsko in projektnofinanciranje, za pribl. 14 % pa je bila pove~anatudi cena ure za izra~un ustanoviteljskihobveznosti. Tudi financiranje je potekalo dokajenakomerno prek celega leta, kar se je pozitivnoodrazilo na usklajevanju finan~nih inlikvidnostnih transakcij.

Po ve~letnem obdobju ugotavljamo pribl. 10 %realno rast prihodkov oz. obsega poslovanjateko~ega leta.Na pozitivni rezultat poslovanja so polegnavedenega vplivali {e drugi dejavniki, predvsempove~an obseg prihodkov iz sodelovanja zdoma~im gospodarstvom in prihodki iz tujine,teko~e spremljanje poslovanja, analiziranjeperiodi~nih poslovnih rezultatov tako in{titutakot posameznih laboratorijev, izvajanjerestriktivnih ukrepov na podro~ju nabave

��8 %�� 8�%�� 0�( �8�%�.� ��:��$��$��8%�1� ��&��%We consider the operating result of the NationalInstitute of Chemistry in 2001 to be a success aswe concluded the financial year with a positivefinancial result amounting to SIT94,416,658.93, which represents 5.2 per centof the Institute’s total income.

Last year the hourly cost of research rose bybetween 16 and 19 per cent, after remaining atthe same level for a number of years. This hadthe effect of increasing the contractual valuesfor programme and project financing, while thehourly cost for calculating the founder’s obli-gations was also increased by around 14 percent. Financing proceeded fairly evenly through-out the course of the year, which reflected posi-tively on the harmonisation of financial and li-quidity transactions.

After a period of several years we recorded areal growth in income, or volume of business inthe current year, of approximately 10 per cent.The other main factors influencing the positiveoperating result were enlarged scope of in-come from cooperation with domestic indus-try and income from abroad, the current moni-toring of operations, the analysing of the peri-odic operating results of the Institute as well as

Finance

Finances

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materiala in raziskovalne opreme, investicijskegavzdr‘evanja kot tudi striktno izpolnjevanjezakonsko opredeljenih mo‘nosti delitve sredstevza osebne in druge prejemke ter upo{tevanjezakonsko opredeljenega zmanj{anja stro{kovamortizacije v breme virov dolgoro~nih rezervacijin virov sredstev, prejetih v upravljanje.

Skupni prihodki, v vi{ini 1.811.610 tiso~ SIT,bele‘ijo 21,8 % rast v primerjavi s preteklimletom, kar je glede na povpre~ni letni indeksrasti cen ‘ivljenjskih stro{kov (ind = 108,4)izredno pove~anje, ki je rezultat znatnegapove~anja prihodkov na doma~em in tujem trgukot tudi pove~anja prora~unskih in drugihprihodkov.

Celotni odhodki in{tituta, v vi{ini 1.717.193tiso~ SIT, pa izkazujejo 19,9 % rast glede napreteklo leto, kar je za 1,9 odstotne to~ke manjkot indeksna rast prihodkov, ta razlika pa jeizkazana kot rezultat prese‘ka prihodkov nad

of individual laboratories, the implementationof restrictive measures regarding the purchas-ing of material, research equipment and invest-ment maintenance, as well as strict observanceof statutory possibilities regarding distributionof funds for personal and other incomes, andtaking account of the statutory reduction in de-preciation costs set against of sources of long-term provisions and sources of assets receivedfor management.

Total incomes of SIT 1,811,610,000 were 21.8per cent up on the previous year, which is anextraordinary increase given the average annualgrowth index for the prices of essential goods(108.4), and resulted from a substantial increasein incomes on the domestic market and foreignmarkets as well as a rise in budgetary and otherincomes.

The total expenses of the Institute, amountingto SIT 1,717,193,000, rose by 19.9 per cent

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odhodki, v vrednosti 94.417 tiso~ SIT ali 5,2 %celotnih prihodkov.

V strukturi prihodkov ugotavljamo pove~anjedele‘a doma~ega trga, tujega trga in izrednihprihodkov, medtem ko se je dele‘ prora~unazmanj{al.Prora~unska sredstva so zna{ala 1.370.124 tiso~SIT (znesek vklju~uje tudi 35.782 tiso~ SITprihodkov za investic. vzdr‘evanje) oziroma75,63 % vseh prihodkov, kar je za 2 odstotnito~ki manj kot v preteklem letu.Kljub 18,6 % pove~anju prora~unskih sredstevv letu 2001 pa se negativni trend strukturnegadele‘a celotnih prora~unskih sredstev nadaljuje(leto 1999 = 79,2 %, leto 2000 = 77,7 %, leto2001 = 75,6 %).Letna struktura prora~unskih sredstev se jenekoliko spremenila, pove~al se je dele‘ zatemeljne in aplikativne projekte, zmanj{al pa zaustanoviteljske obveznosti in mednarodneprojekte.V letu 2001 je bilo financiranih 21 programskihskupin oz. 89.253 raziskovalnih ur ter 56raziskovalnih projektov, od katerih je bilo 10zunanjih odgovornih nosilcev projektov.

Dodatno k aplikativnim projektom so prihodkiiz direktnega sodelovanja s slovenskimi podjetjizna{ali 285.470 tiso~ SIT, kar predstavlja15,76% vseh prihodkov, in bele‘ijo indeks rasti123,1; znatno ve~ pa so se pove~ali prihodkina tujem trgu, katerih dele‘ je 2,7 % in sozna{ali 49.403 tiso~ SIT, bele‘ijo pa najve~joindeksno rast, ki je 225,9. Prihodki iz tujine sose pove~ali za ve~ kot enkrat, kar je velik uspehna{ih raziskovalcev, ki so se aktivno vklju~ili vpridobivanje projektov iz Evropske unije.Drugi prihodki so zna{ali 18.019 tiso~ SIT in socelo nekaj manj{i glede na preteklo leto, medtemko se je dele‘ prihodkov od financiranja, ki sozna{ali 50.230 tiso~ SIT, in izrednih prihodkov,ki so zna{ali 38.364 tiso~ SIT, v strukturi vsehprihodkov pove~al.

Globalno razmerje financiranja med prora~unom

compared to the previous year, which is 1.9percentage points less than the income growthindex. This difference is disclosed as the resultof a surplus of incomes over expenses amount-ing to SIT 94,417,000, or 5.2 per cent of totalincome.

In the income structure there was an increase inthe share accounted for by the domestic mar-ket, foreign markets and extraordinary income,while the share of budget income fell. Budgetfunds amounted to SIT 1,370,124,000 (includ-ing SIT 35,782,000 in income for investmentmaintenance), or 75.63 per cent of total income,which is 2 percentage points less than in theprevious year.

Despite an 18.6 per cent increase in budgetfunds in 2001 the negative trend in the struc-tural share of total budget funds is continuing(79.2 per cent in 1999, 77.7 per cent in 2000,75.6 per cent in 2001). The annual structure ofbudget funds has changed somewhat: the sharefor basic and applied projects has risen whilefor founder’s obligations and internationalprojects it has fallen. In 2001 some 21programme groups, or 89,253 research hours,and 56 research projects were financed, includ-ing 10 external project leaders.

Aditionaly to aplicative projects, income fromdirect cooperation with Slovenian industryamounted to SIT 285,470,000, which repre-sents 15.76 per cent of total income and re-corded a growth index of 123.1, while the in-crease in income on foreign markets, whichmakes up 2.7 per cent of the total, was consid-erably more. It rose by SIT 49,403,000 and re-corded the largest growth index of 225.9. In-come from abroad more than doubled, whichrepresents a great success on the part of ourresearchers, who have played an active part inacquiring European Union projects. Other in-come amounted to SIT 18,019,000 and was alittle lower than the previous year, while incomefrom financing of SIT 50,230,000 and extraor-

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in drugimi viri prihodkov je zna{alo 75,6 % : 24,4% (v letu 2000 je bilo razmerje 77,1 % : 22, 9 % ).

Celotni odhodki, v vi{ini 1.717.193 tiso~ SIT, sov primerjavi s preteklim letom ve~ji za 19,9 %,kar je za 1,9 odstotne to~ke manj kot rastprihodkov in za 11,5 odstotne to~ke ve~ kotinflacija.V strukturi odhodkov zna{ajo stro{ki dela1.076.372 tiso~ SIT in so s 63 % dele‘em najve~japostavka, sledijo stro{ki storitev v vi{ini 277.091tiso~ SIT oz. s 16 % dele‘em, stro{ki materiala vvi{ini 178.846 tiso~ SIT in stro{ki amortizacije vskoraj enaki vi{ini178.493 tiso~ SIT imajo po10,4 % strukturni dele‘, drugi stro{ki, odhodkifinanciranja in izredni odhodki imajo strukturnidele‘ pod 1 %.

Med stro{ki dela so pla~e zastopane s 796.045tiso~ SIT ali 74 %, prispevki in davki predstavljajo177.817 tiso~ SIT ali 16,5 %, 46.398 tiso~ SIT ali4,3 % odpade na prehrano in prevoz na delo,regres v vi{ini 20.823 tiso~ SIT predstavlja 1,9 %dele‘, ostale postavke so pod 1 % dele‘em.

V letu 2001 se je kolektivna pogodba zaraziskovalno dejavnost kar nekajkrat spremenila,kar je vplivalo na 21 % pove~anje mase pla~. Vjanuarju se je dvignila izhodi{~na vrednost zaprvi tarifni razred za 3,6 %, prav tako se je pove~aldodatek po ~lenu 54 a, b in c, katerega 50 %pove~anje se je izpla~alo v januarju, drugih 50% pa v decembru, v avgustu smo prvikrat izpla~alikorekcijski dodatek, v novembru in decembrupa ponovno spremembo dodatkov po ~lenu 54a, b, c in g.

Po izkazanem indeksu med stro{ki materialaodstopa pisarni{ki material, delovna obleka,laboratorijska steklovina, drug poseben mate-rial, druga energija in voda ter komunalnestoritve. Pri navedenih postavkah gre izklju~noza vi{je cene dobaviteljev in pove~an obseg dela.Pri obra~unani amortizaciji osnovnih sredstev vvi{ini 249.096 tiso~ SIT je treba izpostaviti, dasmo jo v breme virov sredstev, prejetih v

dinary income of SIT 38,364,000 increased theirshare of total income.

The overall ratio of financing between budget-ary and other sources of income was 75.6 : 24.4(in 2000 the ratio was 77.1 : 22.9).

Total expenses amounting to SIT 1,717,193,000are 19.9 per cent higher than the previous year,which is 1.9 percentage points less than thegrowth in income and 11.5 percentage pointshigher than inflation.

Expenses comprise labour costs of SIT1,076,372,000, which with a 63 per cent sharerepresent the largest item, followed by costs ofservices amounting to SIT 277,091,000, or a16 per cent share, and costs of material amount-ing to SIT 178,846,000 and depreciation costsalmost the same at SIT 178,493,000, both witha 10.4 per cent structural share, while othercosts, financing expenses and extraordinary ex-penses have a structural share of less than 1 percent.

Wages totalling SIT 796,045,000 make up 74per cent of labour costs; contributions and taxestotalling SIT 177,817,000 make up 16.5 percent; food and transport to work totalling SIT46,398,000 make up 4.3 per cent; holiday bo-nuses totalling SIT 20,823,000 make up 1.9per cent, and other items account for less than1 per cent.

In 2001 the Collective Agreement for ResearchActivities was amended a number of times, lead-ing to a 21 per cent increase in the total wagebill. In January there was a 3.6 per cent rise inthe starting value for the first tariff class. Therewas also an increase in the supplement underArticle 54 a, b and c, 50 per cent of which waspaid out in January and the other 50 per cent inDecember. In August we paid out the correctivesupplement for the first time, and in Novemberand December the supplements under Article54 a, b, c and g were amended again.

FinanceFinances

��


upravljanje, zmanj{ali za 57.665 tiso~ SIT, vbreme dolgoro~nih rezervacij pa za 24.519 tiso~SIT.Med drugimi stro{ki so se pove~ale {tipendijeza usposabljanje v tujini, izdatki za varnost pridelu in davek od dobi~ka.

V letu 2001 smo s pomo~jo M[Z[ terprora~unskimi sredstvi nadaljevali zadaptacijami poslovne stavbe. Investicijska delaso zna{ala pribl. 81,8 mio SIT, od tega je odpadlona prenovo velike predavalnice 58,4 mio SIT, nazamenjavo stre{ne kritine 17,7 mio SIT, naizdelavo projekta za izvedbo sanacije kletnihprostorov 1,4 mio SIT, na izdelavo projekta zaizvedbo prezra~evanja 2,4 mio SIT ter nazamenjavo hi{ne telefonske centrale stelefonskim sistemom CENTREX 0,8 mio SIT.

Nabava raziskovalne opreme je zna{ala 195.511tiso~ SIT, potekala pa je skladno s predpisi ojavnih naro~ilih oz. predpisih za mala naro~ilater planom nabave osnovnih sredstev. Zaklju~ilismo tudi vsa naro~ila {e iz V. razpisnega paketaMZT.

Vrednost premo‘enja in{tituta je zna{ala2.192.191 tiso~ SIT in se je pove~ala le za 4,2 %v primerjavi s preteklim letom, kar pa je realnozmanj{anje vrednosti.

V okviru aktive odpade na dolgoro~na sredstvain sredstva v upravljanju 65,4 %, na kratkoro~nasredstva 34,4 % ter na zaloge surovin inmateriala 0,2 %. Struktura sredstev se nibistveno spremenila glede na predhodno leto.Med dolgoro~nimi sredstvi, ki zna{ajo1.434.785 tiso~ SIT, predstavljajo nepremi~nineter oprema in druga opredmetena osnovnasredstva 95 %, 5 % pa odpade naneopredmetena osnovna sredstva in dolgoro~nefinan~ne nalo‘be, posojila in terjatve izposlovanja.

V strukturi virov sredstev predstavljajokratkoro~ne obveznosti in pasivne ~asovne

Among costs of material the significant rises inthe index were for office material, work gar-ments, laboratory glass, other special material,energy, water and municipal services. The risesin these items resulted exclusively from highersupplier prices and the increased volume ofwork.

The depreciation of fixed assets, amounting toSIT 249,096,000, was reduced by SIT57,665,000 against sources of assets receivedfor the purpose of management and by SIT24,519,000 against long-term provisions.Among other costs there was an increase inscholarships for training abroad, for expendi-ture related to safety at work and for corpora-tion tax.

In 2001, with the help of the Ministry of Educa-tion, Science and Sport (MESS) and budgetfunds, we continued the refurbishment of theoffice building. Investment works amounted toapproximately SIT 81.8 million, of which SIT 58.4million went on the refurbishment of the largelecture hall, SIT 17.7 million was to replace theroofing, the cellar refurbishment project costSIT 1.4 million, the ventilation project cost SIT2.4 million, and the replacement of the internaltelephone switchboard with a CENTREX tele-phone system cost SIT 0.8 million.

Purchasing of research equipment totalled SIT195,511,000 and proceeded in accordance withregulations governing public contracts andregulations for small contracts and the plan foracquisition of fixed assets. We also concludedall outstanding contracts under the 5th Minis-try of Science and Technology tender package.

The value of the Institute’s assets amounted toSIT 2,192,191,000, having increased by just 4.2per cent compared to the previous year, whichin real terms represents a fall in value.

Long-term assets and assets under manage-ment make up 65.4 per cent of assets, short-

FinanceFinances

15


razmejitve 7,2 % oz. 158.290 tiso~ SIT, lastni viriin dolgoro~ne obveznosti pa 92,8 % oz.2.033.901 tiso~ SIT. V okviru slednjih odpadena obveznosti za sredstva, prejeta v upravljanje,1.397.162 tiso~ SIT, na prese‘ek prihodkov nadodhodki 588.428 tiso~ SIT ter na dolgoro~nerezervacije 48.311 tiso~ SIT. V primerjavi spreteklim letom se je znatno zmanj{ala postavkaobveznosti za sredstva v upravljanju, ker smopo ugotovitvah revizije za 482.683 tiso~ SITsredstev preknji‘ili v dobro prese‘kov prihodkovnad odhodki.

term assets account for 34.4 per cent and stocksof raw materials and other material account for0.2 per cent. There was no substantial changein the structure of assets compared to the previ-ous year. Immovable property, equipment andother tangible fixed assets account for 95 percent of long-term assets, which total SIT1,434,785,000, while intangible fixed assets,long-term financial investments, loans and op-erating receivables account for 5 per cent.

Short-term liabilities and accrued liabilities, to-talling SIT 158,290,000, account for 7.2 percent of the structure of liabilities, while ownsources and long-term liabilities, totalling SIT2,033,901,000, make up 92.8 per cent. The lat-ter include SIT 1,397,162,000 in liabilities forassets received for management, SIT588,428,000 in surplus income over expensesand SIT 48,311,000 in long-term provisions.Compared to the previous year there was a sig-nificant reduction in liabilities for assets undermanagement because in line with the audit find-ings we transferred assets of SIT 482,683,000to the surplus of income over expenses.

FinanceFinances

��


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Temeljni projekti / Basic projects 54.494 78.640

Aplikativni in razvojni projekti /Aplicative and development projects 23.548 30.032

Program / Programme 531.525 626.483

Pasovno financiranje / Overhead financing 280.476 315.687

Mednarodni projekti / International projects 37.737 58.725

Mladi raziskovalci / Young researchers 182.101 200.219

Drugo / Other 145.463 216.354

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17


Zaposleni

Employees

There was no significant change in the num-ber of employees or the qualification structurein 2001. The average number of employeeswas 184. On 31 December 2001 there were182 employees: 81 doctors, nine employees

[tevilo zaposlenih in kvalifikacijska struktura vletu 2001 se nista bistveno spremenili.Povpre~no {tevilo zaposlenih je zna{alo 184,{tevilo zaposlenih na dan 31. 12. 2001 je bilo182, od tega 81 doktorjev znanosti, 9

ZaposleniEmployees

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magistrov, 38 delavcev z visoko izobrazbo, 15z vi{jo, 30 s srednjo ter 9 delavcev z ni‘joizobrazbo.V letu 2001 se je na novo zaposlilo 11 delavcev(od tega 4 pripravniki in 4 mladi raziskovalci, 1dipl. in‘., 1 laborant in 1 doktor znanosti v 1/6dopolnilnem delovnem razmerju). In{titut paje zapustilo16 delavcev (10 mladih razisko-valcev, 1 upokojitev, 1 slu‘enje voja{kega roka,1 delavcu je poteklo del. razmerje za dolo~en~as v dop. del. razmerju, 3 pa po sporazumu oprenehanju del. razmerja).V letu 2001 je na in{titutu doktoriralo 8 mladihraziskovalcev,6 mladih raziskovalcev pa jezagovarjalo magisterij.

with master’s degrees, 38 employees withhigher education, 15 employees with furthereducation, 30 employees with secondary edu-cation and nine employees with a lower levelof education. Eleven employees were taken onin 2001 (four trainees and four young research-ers, one engineering graduate, one laboratoryworker and one doctor working 1/6 of fulltime). A total of 16 employees left the Insti-tute (10 young researchers, one retirement,one to do military service, one employee’s tem-porary employment contract expired, and theemployment of three employees was endedby agreement). In 2001 eight young research-ers received doctorates at the Institute and sixyoung researchers defended their master’s dis-sertations.

ZaposleniEmployees

19


Doktorati in magisterijiv letu 2001

Doctoral and Master’sthesis in year 2001

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- [ETINC Marko , 27.2.2001- MALI Gregor, 23.2.2001- MAV Ida, 17.5.2001- MAJERLE Andreja, 21.5.2001- KLUN Ur{a, 24.5.2001- KRA[EVEC Nada, 6.2001- VUK Toma‘ , 13.12.2001- BARBI^ Andrej , 8.12.2001

-�)�,��7��-�,��C,��5,�,�#�-��

- KRI@NI^ Sre~ko Mitja, 30.3.2001- PRAPROTNIK Matej, 8.3.2001- LUKAN^I^ Irena , 23.4.2001- ANDREN[EK Samo, 1.6.2001- LABANAC Nata{a, 21.6.2001- KALU@A Leon, 19.7.2001

Doktorati in magisteriji v letu 2001Doctoral and Master’s thesis in year 2001

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Mednarodno sodelovanje

International cooperation

-��,��7��-��#��5. okvirni program EU5th.framework Programe EU 12COST 5NATO 2ERASMUS 1TEMPUS 1INCO-Copernicus 1JOULE IV 1EUROTRAC 1PHARE 1PROTEUS 1,��8� �� ! @

*��,��7��*��#��Argentina/Argentina 1Avstrija /Austria 1Brazilija/Brasil 1^e{ka/Checz Republic 2Francija /France 4Gr~ija/Greece 4Hrva{ka/Croatia 5Italija/Italy 2Nem~ija /Germany 2[panija/Spain 1ZDA/USA 4,��8� �� ! @

Mednarodno sodelovanjeInternational cooperation

23


Laboratorij za molekularno modeliranjein NMR spektroskopijo

Laboratory for Molecular Modellingand NMR Spectroscopy

��7��5��Prof.dr. Branko Bor{tnik

��2�,��#��,��#5�,dr. Franc Avbeljdr. Simona Goli~ Grdadolnikdr. Jo`e Grdadolnikdr. Milan Hodo{~ekdr. Du{anka Jane`i~dr. Roman Jeraladr. Jurkica Kidri~dr. Janez Mavridr. Franci Merzeldr. Adolf Miklavcdr. Ksenija Poljanecdr. Primo‘ Pristov{ek

dr. Danilo Pumpernikprof.dr. Toma‘ [olmajer

-��2�,��#��)��,��#5�,Iztok Ko{irAndreja MajerleMateja Ma~ekGregor Mlin{ekMarko OblakMatej PraprotnikJernej Stare

�5��,*7��#5��#��,��++Robert Brem{akTatjana KarbaSilva Zagorc

��7��7��,��- Raziskave strukture in dinamike biolo{ko po-

membnih molekul (fosfolipidov, peptidov,proteinov in nukleinskih kislin) z metodamimolekulske mehanike in dinamike, harmon-ske analize nihanj, jedrske magnetne reso-nance visoke lo~ljivosti ter infrarde~e in ra-manske spektroskopije.

- Kvantnokemijski izra~uni strukturnih in elek-tronskih parametrov molekul in supramole-kularnih sistemov.

- Razvoj novih metod za molekularno modelira-

�,��#5��#��,- Structure and dynamics of molecules with

biological relevance (phospholipides, pep-tides, proteins and nucleic acids) using mo-lecular mechanics, molecular dynamics, har-monic analysis of vibrations, high resolutionnuclear magnetic resonance, infrared andRaman spectroscopy.

- Quantum chemical calculations of structuraland energetic parameters of molecules andsupramolecular assemblies.

- Development of new methods for molecular

��


nje (simplekti~ne metode za simulacijo mole-kulske dinamike, metode QM/MM in metodeza izra~un elektronske strukture molekul) ternjihovo izvedbo na vzporednih ra~unalnikih.

- Simulacija prenosa protona v hidratiranih si-stemih z metodami klasi~ne in kvantne mo-lekularne dinamike.

- Modeliranje tvorbe in razpada medmolekul-skih vezi pri vezavi ligandov v biolo{kih siste-mih in pri adsorpcijskih in desorpcijskih pro-cesih na povr{inah.

- [tudij zvitja proteinov.- Bioinformatika in {tudij biolo{ke evolucije na

molekularni osnovi.- Statisti~na mehanika in perkolacijski pojavi.- [tudij molekularnega prepoznavanja pri

imunskem odzivu.

modelling (symplectic methods for moleculardynamics, QM/MM methods) and their imple-mentations on parallel computers.

- Simulation of the proton transfer in hydratedsystems using classical and quantum meth-odology.

- Modelling of formation and decay of inter-molecular bonds in ligand binding and ad-sorption/desorption processes on surfaces.

- Protein folding.- Bioinformatics and the study of biological

evolution on molecular level.- Statistical mechanics and percolation pro-

cesses.- Molecular recognition in immune response.- Application of nuclear magnetic resonance

spectroscopy in chemical analysis.

,��Dolo~ili smo strukturo sedmih nizkomoleku-larnih trombinskih inhibitorjev v kompleksu s~love{kim trombinom alfa (v sodelovanju zIn{tututom Max Planck) Slika prikazuje enegateh inhibitorjev v aktivnem mestu proteina, pri~emer je le-ta prikazan s povr{ino. Inhibitor jepiridinon-acetamidnega tipa. Novost tega in-hibitorja je v tistem delu molekule, ki se ve‘e v‘ep encima S1. Inhibitorje so sintetizirali naFakulteti za farmacijo v Ljubljani.

+�)�We solved the structure of seven low molecularweight thrombin inhibitors in the complex withthe human alpha thrombin using X-raydiffraction(in collaboration with Max Planck In-stitute). Figure shows the structure of one ofthese inhibitors shown by sticks in the activesite of the protein which is displayed as thesurface. The inhibitor is of pyridinone aceta-mide type. The novelty of the inhibitor is in thepart of the molecule that binds into the S1pocket of the enzyme. Inhibitors weresynthesised at the Faculty of Pharmacy, Ljubljana.

25


- Uporaba jedrske magnetne resonance v ana-lizne namene.

*�*��)��+�7�31 znanstvenih ~lankov1 pregledni znanstveni ~lanek2 predhodni objavi5 objavljenih vabljenih predavanj na

znanstveni konferenci5 objavljenih predavanj na znanstveni

konferenci18 objavljenih povzetkov predavanj na

znanstveni konferenci33 objavljenih posterjev ali povzetkov

posterja na znanstveni konferenci1 poglavje ali samostojni sestavek v znans-

tveni knjigi2 doktorski disertaciji2 magisterski deli2 poro~ili o razvojno-raziskovalni nalogi1 patentna prijava3 organiziranja znanstvenih in strokovnih

sestankov5 uredni{tvo7 prispevek na konferenci, brez natisa5 predavanje na tuji univerzi ali in{titutu

��,6��- Eksperimentalne {tudije z NMR spektroskopijo

so pokazale, da imajo aminokislinski ostanki vdenaturiranih proteinih (6M urea) enake kon-formacijske preference kot aminokislinski os-tanki v nativnih proteinih. S simulacijami Mon-te Carlo denaturiranih proteinov smo dokaza-li, da je vzrok za te preference v solvataciji polar-nih atomov glavne verige. Izra~unane dimenzi-je in NMR H(alfa) in C(alfa) sklopitvene kon-stante se dobro ujemajo z eksperimentalnimipodatki, kar ni uspelo {e nobenemu drugemuteoretskemu modelu denaturiranih proteinov.

- V analizah mutacijskih eksperimentov se vplivdenaturiranega stanja na ravnote‘ne konstan-te pogosto zanemarja. S {tudijem stabilnostnihkonstant tvorbe (beta)-nagubanih ravnin vproteinih “zinc-finger” pa smo dokazali, daso solvatacijske energije aminokislinskih os-

*�*��)��5�31 scientific articles1 review article2 preliminary prints5 published invited lectures at scientific

conference5 published lectures at scientific conference18 published lecture abstracts at scientific

conference33 published posters or poster abstracts at

scientific conference1 chapter or individual contribution in sci-

entific book2 doctoral theses2 masters theses2 research and development project reports1 patent aplication3 scientific or expert meeting organizations5 editing7 conference contributions - not published5 lectures held abroad

�,��,��- Monte Carlo simulations were use to show

that conformational preferences ofdenaturated proteins are the same as in theirnative state. It was shown that the prefer-ences have their roots in the solvation of mainchain polar atoms.

- In the analyses of mutational experiments theinfluence of the denatured state is usuallyneglected. The studies of the stabilities ofbeta-pleated sheets in zinc-finger proteinshave shown that the solvation energies ofamino acid residua in denatured proteins arecrucial factors in the understanding of themutational experiments.

- The chemical shifts of H(alpha) and C(alpha)atoms which are deposited in BMRB databasewere analysed and it was shown, contrary tothe common belief, that the shifts are solva-tion dependent.

- The impact of solvation on the conformationof DNA molecules, on the DNA complexedwith cationic solvents and small peptide frag-ments was studied by vibrational spectroscopy.

��


tankov v denaturiranih proteinih klju~nega po-mena za razumevanje teh eksperimentov.

- NMR kemijski premiki H(alfa) in C(alfa) atomovv proteinih se uporabljajo za dolo~evanje struk-tur proteinov. Z analizo velikega {tevila kemij-skih premikov v bazi BMRB smo pokazali, dasolvatacija odlo~ilno vpliva na kemijske premi-ke H(alfa) in C(alfa) atomov. S tem smo ovrgliuveljavljeno hipotezo, po kateri je vpliv solvata-cije na kemijske premike zanemarljiv.

- Vpliv solvatacije na konformacijo biolo{kihmolekul (DNA, kompleks DNA-kationskaomakala, majhni peptidni fragmenti) smo{tudirali z metodami vibracijske spektrosko-pije. Z IR spektroskopijo smo dolo~ili konfi-guracijsko interakcijo molekul vode. V ta na-men smo razvili novo metodo, ki pripomorek celovitej{i interpretaciji infrarde~ih in dife-ren~nih spektrov.

- Sedaj, ko je v celoti poznano zaporedje ~lo-ve{kega genoma, se je pokazalo, da je vseb-nost in tudi pomen ponavljajo~ih se zapore-dij nad pri~akovanji. Opravili smo analizo krat-kih nukleotidnih ponovitev v tistih podro~jihgenov, kjer so kodirani proteini. Pokazali smo,da so tam kratke ponovitve za en velikostnired manj pogoste kot v ostalih podro~jih,vendar omejitve, ki jih postavljata strukturain funkcija proteinov, ne morejo izlo~iti vpli-va mehanizmov (zdrsi pri replikaciji), ki vodi-jo do ponovitev.

- V sodelovanju s tovarnama Lek Ljubljana inKrka Novo mesto ter IJS in Fakulteto za far-macijo smo razvili nove inhibitorje beta lak-tamaz, trombina in giraze B. Inhibitorje opre-delimo glede na njihove stereoelektronskestrukturne parametre in jim dolo~imo kristal-no strukturo ter kristalne strukture komplek-sov z encimi. Rezultati so v fazi publiciranjaoziroma v postopku patentiranja.

- Na podro~ju razvoja metod za ra~unanje elek-tronske strukture molekul s pomo~jo Greeno-vih funkcij smo izvedli vrsto optimizacij, ki vo-dijo do sistemati~nega izbolj{anja natan~nostiin hitrosti ra~unanja. Metodo smo posplo{iliza obravnavo ve~jih molekulskih sistemov.

- The analyses of coding regions of primategenes were performed in order to obtain theinsight into the nature of short nucleotidetandem repeats. This was the first analysis ofthis kind and the comparison with non-cod-ing regions offered information on the con-straints which imposed on the coding re-gions by the protein function.

- New inhibitors of beta lactamase, thrombinand bacterial gyrase were designed and syn-thesized. The inhibitors were characterized bydetermining the stereoelectronic parametersand crystal structure of the inhibitors them-selves and of the inhibitor – enzyme com-plexes. The work was performed in collabora-tion with the Lek company from Ljubljana, theKrka company from Novo Mesto, Faculty ofPharmacy and Jo`ef [tefan Institute.

- In the field of electronic structure determina-tion using the Green function method, newoptimisation procedures were implementedwhich led to a systematic improvement in theaccuracy of results and speed of calculation.

- The structural changes in the hydration shellof the lysozyme molecule were determinedin the collaboration with the researchers atthe University of Heidelberg.

- A new model was designed that describesthe interaction of calcium ions with the pro-tein binding site. The model was developedin collaboration with French partner in theframework of the Proteus project. The modelleads to excellent agreement between theoryand experiment.

- A REPLICA/PATH method, which is based onthe quantum mechanics-molecular mechan-ics (QM/MM) methodology was developedand integrated in the CHARMM computerprogramme package.

- The SISM symplectic molecular dynamicsmethod was generalized to a form in whichit can treat planar molecules. When appliedto the simulation of water system it outper-forms all other methods.

- Dr Du{anka Jane`i~ became the Associate Edi-tor of The Journal of Chemical Information

27


- V sodelovanju s sodelavcem z Univerze v Hei-delbergu smo razlo‘ili strukturne spremem-be topila v hidratacijski plasti proteina lizoci-ma. Pokazali smo, da je lokalna gostota vodedolo~ena z elektrostatskimi in topografskimilastnostmi povr{ine proteina.

- Za teoreti~ne {tudije strukture in dinamike pro-teina aneksin smo s francoskim partnerjem vokviru projekta “Proteus” razvili nov model zainterakcijo kalcijevih ionov z vezavnim mestomproteina. Z novim modelom dose‘emo odli~-no ujemanje teoreti~nih rezultatov z eksperi-mentalnimi strukturnimi podatki za aneksin.

- Na podro~ju razvoja metod QM/MM smo ra-zvili metodo REPLICA/PATH, ki je vgrajena vCHARMM, enega najpogosteje uporabljenihprogramskih paketov za molekulske simulaci-je, katerega soavtor je tudi dr. Milan Hodo{~ek.

- Na podro~ju razvoja simplekti~nih integracij-skih metod za simulacijo molekulske dina-mike nam je uspelo metodo SISM posplo{itiza planarne molekule. Tako razvita metodaomogo~a izra~un IR spektra (npr. vode) takonatan~no, kot nobena druga znana metoda.

- Dr. Du{anka Jane`i~ je leta 2001 postala “As-sociate Editor” revije Journal of Chemical In-formation and Computer Sciences(IF=2.929), American Chemical Society Pub-lications. ACS je v Ljubljani ustanovil Euro-pean Editorial Office.

- V okviru dela na peptidih, ki zavrejo delova-nje endotoksina lipopolisaharida (LPS), smoz NMR ter modeliranjem ugotavljali interak-cijo in dolo~ali trodimenzionalne strukturepeptidov, vezanih na LPS. Eksperimentalnopridobljene strukture smo uporabili za raz{i-ritev teoreti~nega modela vezave s hidrofob-nimi motivi. Raz{irjeni model je prispevek krazumevanju entropijsko gnane vezave pep-tidov na LPS na molekularni ravni, preizkusilipa ga bomo pri na~rtovanju inhibitorjev en-dotoksi~ne aktivnosti.

- Korak v razumevanju molekularnega prepoz-navanja pri prenosu elektronov v mitohon-dri~ni membrani pomeni dolo~itev strukturein dinamike citokroma c552 z NMR v reduci-

and Computer Science, a journal of theAmerican Chemical Society and runs the Eu-ropean Editorial Office.

- The studies of peptides which block the ac-tion of lipoplysaccharide (LPS) endotoxin pro-ceeded with the determination of three di-mensional structures of peptides which bindto LPS. The experimental structures were usedto update the theoretical model of peptidebinding to LPS. The results will be used forthe design of new inhibitors with endotoxicactivities.

- In collaboration with the Frankfurt group thestructure and dynamics of cytochrome c552was determined in oxidized and reducedstate. It was found that the structure anddynamic of the protein in both states are verysimilar at the nanosecond time scale but dif-fer at the millisecond time scale. A side prod-uct of this study was a computer program forsemi-automatic sequence-specific assign-ment of NMR resonances (st2nmr).

- The modification of lactoferricin peptideswith alkyl chains led to improved antimicro-bial activity of the peptides. The research iscontinued in collaboration with the researchgroups of five European countries as a FifthEuropean Framework project. The resultswere also patented.

- In the collaboration with Prof. Waltho’s re-search group (Sheffield) a three dimensionalstructure of stefin A dimer was determined bythe NMR spectroscopy. NMR relaxation param-eters for protein monomer and dimer weremeasured and analysed as the first case ofcomparison of protein dynamics betweenswapped dimer and monomer form. Resultsindicate long-range dynamics effect as a re-sult of protein dimerization. Results are im-portant as a model for protein aggregation indisease such as spongioform encephalopates.

- The structure and dynamics of intramolecu-lar hydrogen bond in acetylacetone werestudied. Asymmetric OH stretching wastreated quantum mechanically, while all theother degrees of freedom were treated clas-

��


rani in oksidirani obliki. Struktura proteinater dinamika na nanosekundni skali v obehstanjih redoks sta si zelo podobni, bistvenomanj pa je obstojna oksidirana oblika. Pri temdelu smo razvili tudi program za polavtomat-sko asignacijo NMR resonanc (st2nmr).

- Z modifikacijo peptidov laktofericina z alkil-nimi verigami smo izbolj{ali antimikrobno de-lovanje novih spojin na po Gramu pozitivnein negativne bakterije za ve~ kot 50-krat. Ra-ziskave nadaljujemo v sodelovanju s kolegi iz4 evropskih dr‘av in ZDA v okviru evropskegaprojekta v 5. okvirnem programu, vlo‘ili pasmo tudi patentno prijavo.

- V sodelovanju s skupino prof. Waltha iz Shef-fielda smo s pomo~jo NMR dolo~ili trodimen-zionalno strukturo stefina A, ki je zelo po-membna kot model za tvorbo proteinskih agre-gatov pri boleznih, kot so amiloidoze ali spon-giformne encefalopatije (TSE). Metode NMRsmo uporabili za analizo razlik v dinamiki mo-nomerne in dimerne molekule, kjer so se po-kazale razlike tudi na predelih, ki so oddaljeniod neposrednega stika med podenotama.

- [tudirali smo strukturo in dinamiko vodiko-ve vezi v acetilacetonu. Z uporabo teorije go-stotnih funkcionalov smo konstruirali 4-di-menzionalno potencialno hiperploskev, kivklju~uje prostostne stopnje, ki so najmo~-neje sklopljene z gibanjem protona. Ostaleintramolekularne prostostne stopnje in klo-roform kot topilo smo obravnavali klasi~no.Ra~uni, ki so bili osnovani na me{ani kvant-no-klasi~ni dinamiki, so nas pripeljali do si-muliranega spektra, kjer se OH vibracijski traklepo ujema z eksperimentalnim.

- [tudirali smo intramolekularno vez v N-oksi-du pikolinske kisline. Konstruirali smo dvo-dimenzionalni potencial in v kvantno dina-miko vklju~ili zunanje elektromagnetno po-lje. [tudija bo omogo~ila za~etek eksperimen-tov “pulse-echo” v obravnavanem sistemu.

- Razvili smo programski paket za re{evanje dvo-dimenzionalne vibracijske Schroedingerjeveena~be z variacijsko metodo. Ra~unalni{ki pro-gram je namenjen predvsem uporabnikom s

sically. The result was the vibrational spec-trum which was in good agreement with theexperimental infrared spectrum. A similarstudy was performed for picolinic acid N-ox-ide, where external laser field was included.A program package was developed for solu-tion of the two-dimensional time-indepen-dent vibrational Schroedinger equation us-ing the variational method.

- In the framework of a NATO research projectthe isotope effect on the reaction rate ofozone formation (O+02=O3) was recon-structed in great detail.

- Our contribution to the project on the deter-mination of the authenticity of Slovenianwines which proceeds in the collaborationwith the National Institute of Agriculture con-sists of the implementation of SNIF-NMR,IRMS PCA and KANN methods.

#��*��=��5��,��- LEK – Ljubljana- Krka – Novo Mesto

The involvement of the members of L1 in col-laboration with industry is facilitated by theCentre of Molecular Modelling which is main-tained by the L1 staff.

�� #��*��- Prof. Robert L. Baldwin, Department of Bio-

chemistry, Stanford University, Stanford, CA,USA.

- Prof. John Moult, Center for Advanced Re-search in Biotechnology, University of Mary-land, Rockville, MD, USA.

- Prof. Dale Mierke, Department of MolecularPharmacology, Brown University, Providence,RI, USA.

- Dr Thomas Mavromoustakos, Institute of Or-ganic and Pharmaceutical Chemistry, The Na-tional Hellenic Research Foundation, Athens,Greece

- Prof. Horst Kessler and Prof. Gerd Gemmecker,Technische Universitaet Muenchen, Institut fürOrganische Chemie und Biochemie, Garching,

29


podro~ja vibracijske spektroskopije in NMR.- Ob predpostavki, da se pri tvorbi ozona v reakciji

O + O2 = O3 vi{ek kineti~ne energije najprejprenese v vibracijo O2, je bilo mogo~e razlo‘itipresenetljivo eksperimentalno odvisnost hitrost-ne konstante tvorbe ozona od izotopske sestave.Problem obravnavamo v okviru projekta NATO.

- V okviru projekta o dolo~anju avtenti~nosti slo-venskih vin, ki ga v sodelovanju s Kmetijskimin{titutom Slovenije (klasi~na kemijska anali-za), IJS (masna spektroskopija) izvajamo na KI zuporabo NMR metod, smo ugotovili, da je op-timalna klasifikacija slovenskih vin glede nageografsko poreklo in ugotavljanje nedovolje-nega dosladkanja mo‘na s kombinacijo dolo-~anja razmerij stabilnih izotopov etanola v vinu,izmerjenih z metodama SNIF-NMR in IRMS terkemometrijskimi metodami PCA in KANN.

,��7�2��,��7�- Lek, Ljubljana- Krka, Novo mesto

Vpetost raziskovalnega dela v slovenski pro-stor poteka tudi prek Centra za molekularnomodeliranje, v katerem sodelujemo ~lani pro-jektnih skupin z razli~nimi uporabniki.

-��,��7- Prof. Robert L. Baldwin, Department of Bioche-

mistry, Stanford University, Stanford, CA, ZDA- Prof. John Moult, Center for Advanced Re-

search in Biotechnology, University of Mary-land, Rockville, MD, ZDA

- Prof. dr. Dale Mierke, Department of MolecularPharamcology, Brown University, Providence, RI, ZDA

- Dr. Thomas Mavromoustakos, Institute of Orga-nic and Pharmaceutical Chemistry, The NationalHellenic Research Foundation, Atene, Gr~ija

- Prof. dr. Horst Kessler in prof. dr. Gerd Gemmec-ker, Technische Universitaet Muenchen, Insti-tut fuer Organische Chemie und Biochemie,Garching, Nem~ija

- Prof. Yves Marechal, Department de RechercheFondamentale sur la Matiere Condensee, Gre-noble, Francija

Germany- Prof. Yves Marechal, Department de Recher-

che Fondamentale sur la Matiere Condensee,Grenoble, France

- Dr Alain Sanson, CEA, Saclay, France- Dr Atila Gursoy, Bilkent University, Ankara, Tur-

key- Prof. Mari Paz Calvo, University of Valliadolid,

Valliadolid, Spain- Prof. Jeremy Smith, University of Heidelberg,

Heidelberg, Germany- Dr Bernard Brooks, National Institute of Health,

Bethesda, MD, USA- Prof. Heinz Rueterjans, Biozentrum,Large Scale

Facility, Frankfurt- Prof. L. Szilagyi, L. Kossuth University, Debrecen,

Hungary- Prof. Antonio Sacco, Università di Foggia, Italy- Wilfred F. van Gunsteren, ETH Zurich

��7#�,- Studies of elementary steps of radical reac-

tions in atmospheric chemistry (Nato ScienceProgramme)

- Quantum dynamical simulation of biochemi-cally relevant reactions (COST D9 AdvancedComputational Chemistry of IncreasinglyComplex Systems)

- Conformational analysis and drug-mem-brane interactions of bioactive compounds(Slovene–Greek collaboration)

- Conformational consequences of a mem-brane environment (project FIRCA-NIH, USA)

- The development of computational algo-rithms to simulate macromolecular systems(Slovene–American Project)

- Computer simulation of structure and dy-namics of proteins (Slovene -German Project)

),�,��,��,- Dr Thomas Mavromoustakos, Athens, Greece

�-��,��-��,��5�G��-�T

- NMR spectrometers of Slovenian NMR Center- FTIR spectrometer Digilab FTS-15/80

��


- Dr. Alain Sanson, CEA, Saclay, Francija- Dr. Atila Gursoy, Bilkent University, Ankara, Tur~ija- Prof. dr. Mari Paz Calvo, University of Valliado-

lid, Valliadolid, [panija- Prof. dr. Jeremy Smith, University of Heidelberg,

Heidelberg, Nem~ija- Dr. Bernard Brook, National Institute of Health,

Bethesda, MD- Prof. Heinz Rueterjans, Biozentrum, Large Scale

Facility, Frankfurt- Prof. L. Szilagyi, L. Kossuth University, Debre-

cen, Mad‘arska- Prof. Antonio Sacco, Universita di Fogia, Italija- Wilfred F. van Gunsteren, ETH Zurich

-��7��- Studies of elementary steps of radical reac-

tions in atmospheric chemistry (Nato ScienceProgramme)

- Quantum dynamical simulation of bioche-mically relevant reactions (COST D9 Advan-ced Computational Chemistry of IncreasinglyComplex Systems)

- Conformational analysis and drug membra-ne interactions of bioactive compounds (slo-vensko-gr{ko sodelovanje)

- Conformational Consequences of a Membra-ne Environment (projekt FIRCA - NIH, ZDA)

- Razvoj ra~unalni{kih algoritmov za simulaci-je makromolekularnih sistemov (slovensko-ameri{ki projekt)

- Computer simulation of structure and dyna-mics of proteins (slovensko-nem{ki projekt)

�*�,��7�5�2��,��- Dr. Thomas Mavromoustakos, Atene, Gr~ija

��--*�74�� 4��-�� )��-�

- NMR spektrometri v okviru Slovenskega cen-tra NMR

- FTIR spektrometer Digilab FTS-15/80- PE 2000 NIR ramanski spektrometer- Ra~unalnika oprema: delovne postaje Hp in

SG, paralelni ra~unalniski sistemi VRANA, se-stavljeni iz osebnih ra~unalnikov

- PE 2000 NIR Raman spectrometer- Computer Hardware: Hp in SG workstations,

parallelised system VRANA consisting of PCprocessors.

31


��)��-�D�?��,��#H��'�*��,��

��7��7��,��V letu 2001 smo opravljali raziskave na:

- elektrokromnih filmih: VO3, InVO4, FeVO4, V2O5 ...;- organsko/anorganskih hibridih - protonskih

prevodnikih in gelih z luminiscen~nimi last-nostmi;

- iono-opti~nih sistemih: elektrokromnih celicah,gorivnih celicah, fotoelektrokromnih celicah;

- filmih sol-gel s spektralno selektivnostjo; in- spektralno selektivnih premazih.

Laboratorij za spektroskopijo materialov

Laboratory for Material Spectroscopy

�D�?��)��-��H��'�*��,��

�,��#5��#��,- Development of thin solid films with

nanocrystalline structure with intercalationproperties suitable for electrochromic (EC)devices and for photoanodes in a dyesensitised photoelectrochemical cells (DSPEC).

- Development of spectroelectrochemical tech-niques (IR and Raman) for studying structuralchanges which appear in films during charg-ing/discharging and when redox gel electro-lytes are incorporated in DSPEC.

��7��5��prof.dr. Boris Orel

��2�,��#��,��#5�,dr. Zorica Crnjak Oreldr. Marta Klanj{ek Gundedr. Ur{ka Lavren~i~ [tangardr. Angela [urca Vukdr. Ur{a Opara Kra{ovec

-��2�,��#��)��,��#5�,Leon Kalu‘a (do/until 30.4.2001)Neva Gro{eljJelica Vince

�5��,*7��#5��#��,��++Miljana Horvati}

��

��


��,6��- Pripravili smo nanokristalini~en WO3 z do-

datkom organsko/anorganskega hibrida, kije deloval kot templat. Izpopolnili smo meto-diko IR spektroelektrokemijskih meritev (WO3,InVO4, FeVO4, V2O5).

- Organsko/anorganski hibrid smo dopirali sheteropolikislinami (PWA in SiWA) in nare-dili protonske prevodnike s prevodnostjo�10-3 S/cm. Razvoj teh materialov je odprl mo‘-nosti za mednarodno sodelovanje s Fraun-hoferjevim in{titutom na podro~ju gorivnihcelic in fotoelektrokemijskih celic Grätzlove-ga tipa, z Univerzo v Patrasu (Gr~ija) pa razvojgelov z luminiscen~nimi lastnostmi.

- Development of nanocomposites with inter-penetrating organic and inorganic frame-works suitable for ionic and redox electro-lytes in EC and DSPEC.

- Development of various iono-optic devices:fuel cells, DSPECs and photoelectrochromicdevices.

- Development of sol-gel and paint coatingswith spectrally selective properties for solarabsorbers in solar collector systems.

- Development of an optically active films(“blue” coatings) for automotive lamps.

�,��,��- Using sol-gel chemistry routes various thin

,��[tudij stabilnosti Grätzelovih fotoelektro-kemijskih celic: SEM posnetek kristalakalijevega jodida, ki zraste v redox elektrolitupo dolgotrajnem delovanju celice

+�)�Investigation of the stability of Grätzel dye-sen-sitized photoelectrochemical cells (DSPEC):SEM micrograph of the potassium iodide crys-tallite that formed in the redox electrolyte af-ter prolonged cell performance.

��

33


- Priprava novih nanokristalini~nih WO3 filmovin hibridov s pari I-/I3

- redox je prispevala krealizaciji novega fotoelektrokromnega siste-ma (WO3/TiO2/barvilo/redoks elektrolit/Pt).Skupaj z Univerzo v Patrasu smo razvili Grätzlo-vo celico s trdnim elektrolitom.

- Pripravili smo filme s spektralno selektivnimi last-nostmi s son~no absorptivnostjo 0,90 in termi~-no emitivnostjo od 0,03 do 0,06. To so prvi dosedaj znani filmi sol-gel za son~ne absorberje.

- Naredili smo spektralno selektivne premazes termi~no emitivnostjo od 0,2 do 0,6 in son~-no absorptivnostjo od 0,6 do 0,87. Zna~il-nost teh premazov je nizka termi~na emitiv-nost, zdru‘ena z barvo premaza, ki ni ~rna(rde~a, modra, zelena).

��)��-�D��,��H��'�2��#��#��7��

��7��7��,��Delo na programu „Nanosi in premazi“ jepotekalo prek treh povezanih sklopov:

- nanostrukturne plasti,- premazi,- homogene plasti.

Za pripravo vzorcev smo uporabili razli~nemetode:

- metodo sol-gel,- pripravo premazov iz stabilnih disperzij,- pripravo homogenih plasti z razli~nimi de-

pozicijami.

��,6��- Vzorce, pripravljene po postopku sol-gel, smo

ozna~ili z GISAXS. Ugotovili smo, da je pov-pre~na velikost delcev za V2O5 7,5 ± 1 nm inda se velikost delcev spreminja glede na kon-centracijo prisotnega vanadija. Pri vzorcih, pri-pravljenih pri 55 at %, smo pokazali prisot-nost fraktalov. Dolo~ili smo poroznost vzor-cev, ki je velikega pomena pri nadaljnji upo-rabi pripravljenih filmov, kot so interkalacij-ski filmi, ali pri son~nih celicah.

films were synthesised with intercalation prop-erties, the primary use of which is as counter-electrodes in electrochromic devices. InVO4,FeVO4 and Fe2V4O13 are important due to theirhigh capacity to store lithium and in the fu-ture might substitute ubiquitous carbon,lithium or Sn-oxide based alloy anodes inlithium rechargeable batteries. IR spectra stud-ies of InVO4 showed that at high intercalationvalues In ions remained in their 3+ state (re-cently confirmed from the XPS spectra) whilefor the FeVO4 and FeV4O13 films IRspectroelectrochemical studies confirmed thatalso Fe ions took part in redox changing dur-ing the intercalation/deintercalation processes.

- WO3 films are ubiquitous for theelectrochromic device applications. Amor-phous and crystalline (monoclinic) WO3 filmswere prepared via the peroxo-sol-gel routeand the infrared spectra of the films in vari-ous stages of intercalated lithium, sodiumand protons were measured. Results con-firmed that the NaxWO3 and LixWO3 formedcubic bronzes while the HxWO3 can be de-scribed more appropriately as anoxyhydroxyde of tungsten with hydrogen at-tached to one of the possible oxygen sites inthe cubic WO3 unit cell.

- Nanocomposite gel membranes based onbis- endcapped triethoxysilane covalentlybonded to the polypropylenglycol chain (MW= 4000) exhibiting proton conductivity wereprepared and studied. We showed that the2-phosphotungstic and 12-silicotungstic acidincorporated gels are proton conductors withconductivity up to 10-3 S cm-1. This makesthem suitable for fuel cell applications. Struc-tural studies based on infrared and Ramanspectroscopic techniques revealed incorpo-ration and embedment of the protonicallyconductive species in gels.

- Using sol-gel synthesis coatings with spec-tral selective properties were made for solarabsorbers. We found that certain Mn-spinels(Co, Fe) exhibited high solar absorptances inthe solar range and low thermal emittance

��

��


- Delo na pripravi in karakterizaciji premazovje predstavljeno v {tirih publikacijah. Z novi-mi eksperimentalnimi in ra~unskimi pristopismo ozna~ili pigmentne delce in pokazali, daso pigmentni delci enakomerno razporejeniv polimerni matriki in da je njihova velikost60 nm za FeMnCuOx in 20 nm za saje. Rezul-tati, dobljeni s teorijo Kubelka-Munk, so po-kazali odvisnost efektivnega absorpcijskegain sipalnega koeficienta od prisotnosti in ve-likosti aglomeratov/flokulatov. [tirifluksni ra-~unski model smo uporabili za izra~un ref-lektivnosti debelinsko odvisnih spektralno se-lektivnih barv. Eksperimentalno dolo~ene si-palne in absorpcijske preseke uporabljenihpigmentov smo uporabili kot vhodne podat-ke. Izra~unane reflektivnosti smo primerjali zeksperimentalnimi in ugotovili dobro ujema-nje pri debelih nanosih. Izra~unali smo krivu-lje u~inkovitosti za simulirani ravni kolektor.Rezultati so pokazali, da je u~inkovitost med0,45 (eT = 0,2, as = 0,80) in 0,5 (eT = 0,36, as= 0,93). Dobljeni rezultati potrjujejo mo‘nostuporabe kolektorjev za gretje vode. Na pova-bilo urednika revije Solar Energy Materials &Solar Cells smo predstavili pregled raziskoval-nega dela na spektralnoselektivnih premazihza absorberje v son~nih zbiralnikih.

- Pripravili smo razli~no debele plasti polimer-nih in steklastih materialov. Dolo~ili smo spek-tre njihovih opti~nih konstant v vidnem in IRspektralnem podro~ju. Ti podatki so bili upo-rabljeni bodisi kot podatki za matriko hete-rogenega sistema ter posledi~no absorpcij-skega in sipalnega preseka celotnega siste-ma bodisi za {tudij dosega lokalne urejeno-sti steklaste strukture.

- Raziskave na podro~ju barv so izraz potrebepo teoretskem razumevanju fenomena barvin njihovega nastanka. Kot najve~ji uspehtega dela je monografija »Interdisciplinarnostbarve«, ki je iz{la decembra 2001.

*�*��)��+�7�16 znanstvenih ~lankov2 predhodni publikaciji (raz{irjena povzetka)

because of the absence of the vibrationalbands in the thermal infrared range.

- With partners from Fraunhofer Institute forSolarenergysystems in Freiburg (Germany) weinvented new photoelectrochromic device.The advantage of this device is that it coloursat open-circuit condition while bleaching isobtained at close-circuit condition. Otherphotoelectrochromic devices need constantpotential to attain the bleaching.

- Collaboration with Elvelux ISKRA (MecomElementi d.o.o.) resulted in the preparationof CoAl2O4 “blue” coatings form automotivelamps. Paints for the positioning lamps andfor the new “invisible” positioning lamps incars were developed and already used for thefabrication.

�D��)��-��H��'�2��#��#��7��

�,��#5��#��,- nanostructured coatings- paints- homogeneous film and coatings

�,��,��- Sol-gel based V2O5 thin films were character-

ized with GISAXS revealing that the films haveporous structure and that the average par-ticle size of the V2O5 grains (7.5 nm ± 1 nm)varied with the content of vanadium. Filmswith a composition 55 at% of vanadiumshowed the presence of fractals. The filmsare important as an intercalation films and insolar cells.

- Using novel experimental and computationalapproaches pigment dispersions containinginorganic FeMnCuOx and carbon soot pig-ments were studied. They consist of pigmentparticles having a size of 60 nm (FeMnCuOx)and 20 nm (carbon soot), respectively.Kubelka-Munk and four-flux scattering theo-ries were used for the evaluation of thereflectivity of a thickness sensitive spectrally

��

35


7 povzetkov ~lankov na znanstvenih kon-ferencah

13 povzetkov posterjev na znanstvenih kon-ferencah

1 poro~ilo o razvojnem projektu 1 aplikacija patenta 1 patent 1 doktorsko delo 1 magistrsko delo 1 diplomsko delo

,��7�2��,��7�- Helios Dom‘ale (P512)- Elvelux ISKRA (Mecom elementi d.o.o.), De-

velopment of “blue” CoAl2O4 coatings and“invisible” paint coatings for automotivelamps (P506)

- COLOR Medvode, Development of spectrallyselective paint coatings for solar building fa-cades and solar absorbers with colour sha-des other than black (P506)

- ISKRA Varistor, Development of highly electri-cally insulating paint coatings for Varistor (P506)

,��7�2��4��#�7�-�- Politehnika, Nova Gorica (P506)- Fakulteta za kemijo in kemijsko tehnologijo,

Univerza v Ljubljani (P506)

-��,��7- v mednarodnih projektih

�1% 8��8% ��- JOULE IV, Solar Facades (SUNFACE), (P506)- FW5, Smart Windows and Solar Facades

(SWIFT), (P506)- FW5, Advanced PEM Fuel Cells (APOLL-ON),

(za~etek: december 2001), (P506)- COST 523, Nanostructured Materials (P506, P523)

1�E�!��%�!��$�8% ��$- Sol-gel made oxide coatings for environmen-

tal and energy saving application (Gr~ija-SI),University of Patras, Gr~ija (P506)

- In-situ vibrational spectroscopic measure-ments of gasochromic and electrochromic

selective paint coatings using experimentallydetermined scattering and absorption cross-sections as the input parameters. Efficiencycurves were calculated for a flat-plate solarcollector. Results revealed that the correspon-dent efficiencies are 0.45 (as = 0.80, eT =0.2) and 0.5 (eT = 0.35, as = 0.93) whichgave promise to use the coatings for solarabsorbers in heat-water solar collectors. Re-sults collected so far from our studies of spec-trally selective paint coatings for solar absorb-ers were presented in the invited paper inSolar Materials & Solar Cells.

- Various thin solid films of polymeric and glassymaterials were prepared and their optical con-stants in the visible and IR spectral range werecalculated. These results served as the inputdata for the optical constants of the matrix ofthe heterogeneous systems and consequentlyfor the determination of absorption and scat-tering cross-sections of the complete systemand in some cases, to study the local orderingof the structure of glassy materials.

- One of the most important achievements isrepresented by a chapter written in a bookInterdisciplinarnost barve “The interdiscipli-nary nature of colour”(2001) about the phys-ics of colour.

*�*��)��5�16 original scientific papers2 preliminary publications (extended ab-

stract)7 published scientific conference paper ab-

stracts13 published scientific conference posters or

poster abstracts1 report on development project1 patent application1 patent1 doctoral thesis1 master’s thesis1 diploma work

#��*��=��5��,��- Helios, Dom`ale (P-512);

��

��


films, Proteus (Francija-SI), Interactions etRéactivité, CNRS UPR1580, Francija (P506)

- Sol-gel materials for electrochromism, (Itali-ja-SI) Università di Roma “La Sapienza”, Itali-ja (P506)

- Sol-gel switchable gasochromic films, (Avstri-ja-SI) Technische Universität Wien, Avstrija(P506)

- Electrochromic switchable windows deposi-ted by sol-gel (Brazilija-SI) Universidade Fe-deral de Sao Carlos-UFSCar, Brazilija (P506)

- Socrates programme, Higher education (Era-smus), (P506)

- Preparation and characterisation of well-de-fined coated metal particles (ZDA-SI), Clark-son University, ZDA (P512)

- Optical coatings (Croatia-SI), Ruder Bo{ko-vi~, Hrva{ka (P512)

- Preparation and testing of solar absorbers(Bavarska-SI), (P512)

��8��0��9�/!��1�9�1�E!�� E��- Dr. U. Lavren~i~ [tangar in dr. U. Opara Kra{ovec

sta dobili mednarodne {tipendije za postdok-torsko izpopolnjevanje (L. Maither in M. Curie)

- Povabilo dr. Z. Crnjak Orel na Clarksson Uni-versity na dvomese~ni delovni obisk

- ^lanstvo dr. M. Klanj{ek Gunde v Slovenskemnacionalnem komiteju CIE (Comission Inter-nationale da l’Éclairage, Head of Division 1:»Vision and Colour«)

I�I��1��(��- Fraunhofer Institute for Solar Energy Systems,

Nem~ija (P506)- Bavarian Centre for Applied Energy Research,

Nem~ija (P512)- Clarkson University, ZDA (P512)- Oxford Brookes University, Velika Britanija

(P512)- Uppsala University (P512)

- Elvelux ISKRA (Mecom elementi d.o.o.), De-velopment of “blue” CoAl2O4 coatings and“invisible” paint coatings for automotivelamps (P-506);

- COLOR Medvode, Development of spectrallyselective paint coatings for solar building fa-cades and solar absorbers with colour shadesother than black (P-506);

- ISKRA Varistor, Development of highly elec-trically insulating paint coatings for Varistor(P-506).

#��*��=��5��5��,��,

- Nova Gorica Polytechnic (P-506);- Faculty of Chemical and Chemical Engineer-

ing, University of Ljubljana (P-506).

�� #��*��- In international projects:

�8% ��(��H- JOULE IV, Solar Facades (SUNFACE), (P.506);- FW5, Smart Windows and Solar Facades

(SWIFT), (P.506);- FW5, Advanced PEM Fuel Cells (APOLLON),

(beginning: December 2001), (P-506);- COST 523, Nanostructured Materials (P-506).

*�!��%�!�8% ��(��H- Sol-gel made oxide coatings for environmen-

tal and energy saving application (Greece-SI), University of Patras, Greece (P-506);

- In-situ vibrational spectroscopic measure-ments of gasochromic and electrochromicfilms, Proteus (France-SI), Interactions etRéactivité, CNRS UPR1580, France (P-506);

- Sol-gel materials for electrochromism, (Italy-SI) Università di Roma “La Sapienza”, Italy (P-506);

- Sol-gel switchable gasochromic films, (Aus-tria-SI) Technische Universität Wien, Austria(P-506);

- Electrochromic switchable windows depos-ited by sol-gel (Brasilia-SI) Universidade Fed-

��

37


eral de Sao Carlos-UFSCar, Brasilia (P-506);- Socrates programme, Higher education

(Erasmus), (P-506);- Preparation and characterisation of well-de-

fined coated metal particles (USA-SI),Clarkson University, USA (P-512);

- Optical coatings (Croatia-SI), Ruder Bo{kovi~,Croatia (P-512);

- Preparation and testing of solar absorbers(Bavaria-SI), (P-512).

=��$��(��"�(�� H- Fraunhofer Institute for Solar Energy Systems,

Germany (P-506);- Bavarian Centre for Applied Energy Research,

Germany (P-512);- Clarkson University, USA (P-512);- Oxford Brookes University, Great Britain (P-

512);- Uppsala University (P-512).

)%��9��E�%�$�8�9��1��0�1��H- Dr U. Lavren~i~ [tangar and Dr U. Opara Kra{ovec

gained international fellowships for post-doc-toral studies (L. Maither and M. Curie).

- Dr Z. Crnjak Orel invited to Clarksson Univer-sity (2 months)

- Membership of Dr M. Klanj{ek Gunde inSlovenian National Committee of CIE(Comission Internationale da l’Éclairage, Headof Division 1: “Vision and Colour”)

��

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Laboratorij za molekularno modeliranje in NMR spektroskopijoLaboratory for Molecular Modelling and NMR Spectroscopy��

39


Laboratorij za kemometrijo

Laboratory of Chemometrics

��7��7��,��- Uvajanje kemometrije, to je uporabe {iroke

palete matemati~nih, statisti~nih in ra~unal-ni{kih metod za re{evanje kemijskih proble-mov, v raziskovalno in razvojno prakso.

- Modeliranje kemijskih lastnosti in procesovna podro~ju {tudi

poro~ilo o delu 2001 annual report 2001 · 2006. 9. 28. · - prof. dr. milenko ro[- prof. dr....

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