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Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials.

Journal of computational chemistry

Bellinger D, Settels V, Liu W, Fink RF, Engels B.
PMID: 27030658
J Comput Chem. 2016 Jun 30;37(17):1601-10. doi: 10.1002/jcc.24376. Epub 2016 Mar 30.

To tune the efficiency of organic semiconductor devices it is important to understand limiting factors as trapping mechanisms for excitons or charges. An understanding of such mechanisms deserves an accurate description of the involved electronical states in the given...

Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity.

The journal of physical chemistry. A

Brückner C, Engels B.
PMID: 26625100
J Phys Chem A. 2015 Dec 24;119(51):12876-91. doi: 10.1021/acs.jpca.5b10315. Epub 2015 Dec 14.

A benchmark of TD-DFT, wave function-based and semiempiric methods was performed for the geometries and excitation energies of diverse molecular organic semiconductors with varying polarity. Geometries were benchmarked by means of RMSD (root-mean-square deviation) values and MAE (maximum absolute...

CAST: a new program package for the accurate characterization of large and flexible molecular systems.

Journal of computational chemistry

Grebner C, Becker J, Weber D, Bellinger D, Tafipolski M, Brückner C, Engels B.
PMID: 25056524
J Comput Chem. 2014 Sep 15;35(24):1801-7. doi: 10.1002/jcc.23687. Epub 2014 Jul 23.

The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as...

Charmonium and .

The European physical journal. C, Particles and fields

, Abbas E, Abelev B, Adam J, Adamová D, Adare AM, Aggarwal MM, Aglieri Rinella G, Agnello M, Agocs AG, Agostinelli A, Ahammed Z, Ahmad N, Ahmad Masoodi A, Ahmed I, Ahn SA, Ahn SU, Aimo I, Ajaz M, Akindinov A, Aleksandrov D, Alessandro B, Alexandre D, Alici A, Alkin A, Almaráz Aviña E, Alme J, Alt T, Altini V, Altinpinar S, Altsybeev I, Andrei C, Andronic A, Anguelov V, Anielski J, Anson C, Antičić T, Antinori F, Antonioli P, Aphecetche L, Appelshäuser H, Arbor N, Arcelli S, Arend A, Armesto N, Arnaldi R, Aronsson T, Arsene IC, Arslandok M, Asryan A, Augustinus A, Averbeck R, Awes TC, Äystö J, Azmi MD, Bach M, Badalà A, Baek YW, Bailhache R, Bala R, Baldisseri A, Baltasar Dos Santos Pedrosa F, Bán J, Baral RC, Barbera R, Barile F, Barnaföldi GG, Barnby LS, Barret V, Bartke J, Basile M, Bastid N, Basu S, Bathen B, Batigne G, Batyunya B, Batzing PC, Baumann C, Bearden IG, Beck H, Behera NK, Belikov I, Bellini F, Bellwied R, Belmont-Moreno E, Bencedi G, Beole S, Berceanu I, Bercuci A, Berdnikov Y, Berenyi D, Bergognon AA, Bertens RA, Berzano D, Betev L, Bhasin A, Bhati AK, Bhom J, Bianchi L, Bianchi N, Bianchin C, Bielčík J, Bielčíková J, Bilandzic A, Bjelogrlic S, Blanco F, Blanco F, Blau D, Blume C, Boccioli M, Böttger S, Bogdanov A, Bøggild H, Bogolyubsky M, Boldizsár L, Bombara M, Book J, Borel H, Borissov A, Bossú F, Botje M, Botta E, Braidot E, Braun-Munzinger P, Bregant M, Breitner T, Broker TA, Browning TA, Broz M, Brun R, Bruna E, Bruno GE, Budnikov D, Buesching H, Bufalino S, Buncic P, Busch O, Buthelezi Z, Caffarri D, Cai X, Caines H, Calvo Villar E, Camerini P, Canoa Roman V, Cara Romeo G, Carena W, Carena F, Carlin Filho N, Carminati F, Casanova Díaz A, Castillo Castellanos J, Castillo Hernandez JF, Casula EA, Catanescu V, Cavicchioli C, Ceballos Sanchez C, Cepila J, Cerello P, Chang B, Chapeland S, Charvet JL, Chattopadhyay S, Chattopadhyay S, Cherney M, Cheshkov C, Cheynis B, Chibante Barroso V, Chinellato DD, Chochula P, Chojnacki M, Choudhury S, Christakoglou P, Christensen CH, Christiansen P, Chujo T, Chung SU, Cicalo C, Cifarelli L, Cindolo F, Cleymans J, Colamaria F, Colella D, Collu A, Conesa Balbastre G, Conesa Del Valle Z, Connors ME, Contin G, Contreras JG, Cormier TM, Corrales Morales Y, Cortese P, Cortés Maldonado I, Cosentino MR, Costa F, Cotallo ME, Crescio E, Crochet P, Cruz Alaniz E, Cruz Albino R, Cuautle E, Cunqueiro L, Dainese A, Dang R, Danu A, Das K, Das I, Das S, Das D, Dash S, Dash A, De S, de Barros GO, De Caro A, de Cataldo G, de Cuveland J, De Falco A, De Gruttola D, Delagrange H, Deloff A, De Marco N, Dénes E, De Pasquale S, Deppman A, D Erasmo G, de Rooij R, Diaz Corchero MA, Di Bari D, Dietel T, Di Giglio C, Di Liberto S, Di Mauro A, Di Nezza P, Divià R, Djuvsland Ø, Dobrin A, Dobrowolski T, Dönigus B, Dordic O, Dubey AK, Dubla A, Ducroux L, Dupieux P, Dutta Majumdar AK, Elia D, Emschermann D, Engel H, Erazmus B, Erdal HA, Eschweiler D, Espagnon B, Estienne M, Esumi S, Evans D, Evdokimov S, Eyyubova G, Fabris D, Faivre J, Falchieri D, Fantoni A, Fasel M, Fehlker D, Feldkamp L, Felea D, Feliciello A, Fenton-Olsen B, Feofilov G, Fernández Téllez A, Ferretti A, Festanti A, Figiel J, Figueredo MA, Filchagin S, Finogeev D, Fionda FM, Fiore EM, Floratos E, Floris M, Foertsch S, Foka P, Fokin S, Fragiacomo E, Francescon A, Frankenfeld U, Fuchs U, Furget C, Fusco Girard M, Gaardhøje JJ, Gagliardi M, Gago A, Gallio M, Gangadharan DR, Ganoti P, Garabatos C, Garcia-Solis E, Gargiulo C, Garishvili I, Gerhard J, Germain M, Geuna C, Gheata M, Gheata A, Ghidini B, Ghosh P, Gianotti P, Giubellino P, Gladysz-Dziadus E, Glässel P, Gomez R, Ferreiro EG, González-Trueba LH, González-Zamora P, Gorbunov S, Goswami A, Gotovac S, Graczykowski LK, Grajcarek R, Grelli A, Grigoras C, Grigoras A, Grigoriev V, Grigoryan A, Grigoryan S, Grinyov B, Grion N, Gros P, Grosse-Oetringhaus JF, Grossiord JY, Grosso R, Guber F, Guernane R, Guerzoni B, Guilbaud M, Gulbrandsen K, Gulkanyan H, Gunji T, Gupta A, Gupta R, Haake R, Haaland Ø, Hadjidakis C, Haiduc M, Hamagaki H, Hamar G, Han BH, Hanratty LD, Hansen A, Harmanová-Tóthová Z, Harris JW, Hartig M, Harton A, Hatzifotiadou D, Hayashi S, Hayrapetyan A, Heckel ST, Heide M, Helstrup H, Herghelegiu A, Herrera Corral G, Herrmann N, Hess BA, Hetland KF, Hicks B, Hippolyte B, Hori Y, Hristov P, Hřivnáčová I, Huang M, Humanic TJ, Hwang DS, Ichou R, Ilkaev R, Ilkiv I, Inaba M, Incani E, Innocenti GM, Innocenti PG, Ippolitov M, Irfan M, Ivan C, Ivanov M, Ivanov A, Ivanov V, Ivanytskyi O, Jachołkowski A, Jacobs PM, Jahnke C, Jang HJ, Janik MA, Jayarathna PH, Jena S, Jha DM, Jimenez Bustamante RT, Jones PG, Jung H, Jusko A, Kaidalov AB, Kalcher S, Kaliňák P, Kalliokoski T, Kalweit A, Kang JH, Kaplin V, Kar S, Karasu Uysal A, Karavichev O, Karavicheva T, Karpechev E, Kazantsev A, Kebschull U, Keidel R, Ketzer B, Khan MM, Khan P, Khan SA, Khan KH, Khanzadeev A, Kharlov Y, Kileng B, Kim M, Kim T, Kim B, Kim S, Kim M, Kim DJ, Kim JS, Kim JH, Kim DW, Kirsch S, Kisel I, Kiselev S, Kisiel A, Klay JL, Klein J, Klein-Bösing C, Kliemant M, Kluge A, Knichel ML, Knospe AG, Köhler MK, Kollegger T, Kolojvari A, Kompaniets M, Kondratiev V, Kondratyeva N, Konevskikh A, Kovalenko V, Kowalski M, Kox S, Koyithatta Meethaleveedu G, Kral J, Králik I, Kramer F, Kravčáková A, Krelina M, Kretz M, Krivda M, Krizek F, Krus M, Kryshen E, Krzewicki M, Kucera V, Kucheriaev Y, Kugathasan T, Kuhn C, Kuijer PG, Kulakov I, Kumar J, Kurashvili P, Kurepin A, Kurepin AB, Kuryakin A, Kushpil V, Kushpil S, Kvaerno H, Kweon MJ, Kwon Y, Ladrón de Guevara P, Lagana Fernandes C, Lakomov I, Langoy R, La Pointe SL, Lara C, Lardeux A, La Rocca P, Lea R, Lechman M, Lee SC, Lee GR, Legrand I, Lehnert J, Lemmon RC, Lenhardt M, Lenti V, León H, Leoncino M, León Monzón I, Lévai P, Li S, Lien J, Lietava R, Lindal S, Lindenstruth V, Lippmann C, Lisa MA, Ljunggren HM, Lodato DF, Loenne PI, Loggins VR, Loginov V, Lohner D, Loizides C, Loo KK, Lopez X, López Torres E, Løvhøiden G, Lu XG, Luettig P, Lunardon M, Luo J, Luparello G, Luzzi C, Ma R, Ma K, Madagodahettige-Don DM, Maevskaya A, Mager M, Mahapatra DP, Maire A, Malaev M, Maldonado Cervantes I, Malinina L, Mal'Kevich D, Malzacher P, Mamonov A, Manceau L, Mangotra L, Manko V, Manso F, Manzari V, Mao Y, Marchisone M, Mareš J, Margagliotti GV, Margotti A, Marín A, Markert C, Marquard M, Martashvili I, Martin NA, Martinengo P, Martínez MI, Martínez García G, Martynov Y, Mas A, Masciocchi S, Masera M, Masoni A, Massacrier L, Mastroserio A, Matyja A, Mayer C, Mazer J, Mazumder R, Mazzoni MA, Meddi F, Menchaca-Rocha A, Mercado Pérez J, Meres M, Miake Y, Mikhaylov K, Milano L, Milosevic J, Mischke A, Mishra AN, Miśkowiec D, Mitu C, Mizuno S, Mlynarz J, Mohanty B, Molnar L, Montaño Zetina L, Monteno M, Montes E, Moon T, Morando M, Moreira De Godoy DA, Moretto S, Morreale A, Morsch A, Muccifora V, Mudnic E, Muhuri S, Mukherjee M, Müller H, Munhoz MG, Murray S, Musa L, Musinsky J, Nandi BK, Nania R, Nappi E, Nattrass C, Nayak TK, Nazarenko S, Nedosekin A, Nicassio M, Niculescu M, Nielsen BS, Niida T, Nikolaev S, Nikolic V, Nikulin S, Nikulin V, Nilsen BS, Nilsson MS, Noferini F, Nomokonov P, Nooren G, Nyanin A, Nyatha A, Nygaard C, Nystrand J, Ochirov A, Oeschler H, Oh S, Oh SK, Oleniacz J, Oliveira Da Silva AC, Onderwaater J, Oppedisano C, Ortiz Velasquez A, Oskarsson A, Ostrowski P, Otwinowski J, Oyama K, Ozawa K, Pachmayer Y, Pachr M, Padilla F, Pagano P, Paić G, Painke F, Pajares C, Pal SK, Palaha A, Palmeri A, Papikyan V, Pappalardo GS, Park WJ, Passfeld A, Patalakha DI, Paticchio V, Paul B, Pavlinov A, Pawlak T, Peitzmann T, Pereira Da Costa H, Pereira De Oliveira Filho E, Peresunko D, Pérez Lara CE, Perrino D, Peryt W, Pesci A, Pestov Y, Petráček V, Petran M, Petris M, Petrov P, Petrovici M, Petta C, Piano S, Pikna M, Pillot P, Pinazza O, Pinsky L, Pitz N, Piyarathna DB, Planinic M, Płoskoń M, Pluta J, Pocheptsov T, Pochybova S, Podesta-Lerma PL, Poghosyan MG, Polák K, Polichtchouk B, Poljak N, Pop A, Porteboeuf-Houssais S, Pospíšil V, Potukuchi B, Prasad SK, Preghenella R, Prino F, Pruneau CA, Pshenichnov I, Puddu G, Punin V, Putschke J, Qvigstad H, Rachevski A, Rademakers A, Räihä TS, Rak J, Rakotozafindrabe A, Ramello L, Raniwala S, Raniwala R, Räsänen SS, Rascanu BT, Rathee D, Rauch W, Rauf AW, Razazi V, Read KF, Real JS, Redlich K, Reed RJ, Rehman A, Reichelt P, Reicher M, Renfordt R, Reolon AR, Reshetin A, Rettig F, Revol JP, Reygers K, Riccati L, Ricci RA, Richert T, Richter M, Riedler P, Riegler W, Riggi F, Rivetti A, Rodríguez Cahuantzi M, Rodriguez Manso A, Røed K, Rogochaya E, Rohr D, Röhrich D, Romita R, Ronchetti F, Rosnet P, Rossegger S, Rossi A, Roy P, Roy C, Rubio Montero AJ, Rui R, Russo R, Ryabinkin E, Rybicki A, Sadovsky S, Šafařík K, Sahoo R, Sahu PK, Saini J, Sakaguchi H, Sakai S, Sakata D, Salgado CA, Salzwedel J, Sambyal S, Samsonov V, Sanchez Castro X, Šándor L, Sandoval A, Sano M, Santagati G, Santoro R, Sarkamo J, Sarkar D, Scapparone E, Scarlassara F, Scharenberg RP, Schiaua C, Schicker R, Schmidt HR, Schmidt C, Schuchmann S, Schukraft J, Schuster T, Schutz Y, Schwarz K, Schweda K, Scioli G, Scomparin E, Scott R, Scott PA, Segato G, Selyuzhenkov I, Senyukov S, Seo J, Serci S, Serradilla E, Sevcenco A, Shabetai A, Shabratova G, Shahoyan R, Sharma S, Sharma N, Rohni S, Shigaki K, Shtejer K, Sibiriak Y, Sicking E, Siddhanta S, Siemiarczuk T, Silvermyr D, Silvestre C, Simatovic G, Simonetti G, Singaraju R, Singh R, Singha S, Singhal V, Sinha T, Sinha BC, Sitar B, Sitta M, Skaali TB, Skjerdal K, Smakal R, Smirnov N, Snellings RJ, Søgaard C, Soltz R, Song M, Song J, Soos C, Soramel F, Sputowska I, Spyropoulou-Stassinaki M, Srivastava BK, Stachel J, Stan I, Stefanek G, Steinpreis M, Stenlund E, Steyn G, Stiller JH, Stocco D, Stolpovskiy M, Strmen P, Suaide AA, Subieta Vásquez MA, Sugitate T, Suire C, Suleymanov M, Sultanov R, Šumbera M, Susa T, Symons TJ, Szanto de Toledo A, Szarka I, Szczepankiewicz A, Szymański M, Takahashi J, Tangaro MA, Tapia Takaki JD, Tarantola Peloni A, Tarazona Martinez A, Tauro A, Tejeda Muñoz G, Telesca A, Ter Minasyan A, Terrevoli C, Thäder J, Thomas D, Tieulent R, Timmins AR, Tlusty D, Toia A, Torii H, Toscano L, Trubnikov V, Truesdale D, Trzaska WH, Tsuji T, Tumkin A, Turrisi R, Tveter TS, Ulery J, Ullaland K, Ulrich J, Uras A, Urciuoli GM, Usai GL, Vajzer M, Vala M, Valencia Palomo L, Vallero S, Vande Vyvre P, Van Hoorne JW, van Leeuwen M, Vannucci L, Vargas A, Varma R, Vasileiou M, Vasiliev A, Vechernin V, Veldhoen M, Venaruzzo M, Vercellin E, Vergara S, Vernet R, Verweij M, Vickovic L, Viesti G, Viinikainen J, Vilakazi Z, Villalobos Baillie O, Vinogradov Y, Vinogradov L, Vinogradov A, Virgili T, Viyogi YP, Vodopyanov A, Völkl MA, Voloshin S, Voloshin K, Volpe G, von Haller B, Vorobyev I, Vranic D, Vrláková J, Vulpescu B, Vyushin A, Wagner V, Wagner B, Wan R, Wang Y, Wang Y, Wang M, Watanabe K, Weber M, Wessels JP, Westerhoff U, Wiechula J, Wikne J, Wilde M, Wilk G, Williams MC, Windelband B, Yaldo CG, Yamaguchi Y, Yang S, Yang P, Yang H, Yasnopolskiy S, Yi J, Yin Z, Yoo IK, Yoon J, Yuan X, Yushmanov I, Zaccolo V, Zach C, Zampolli C, Zaporozhets S, Zarochentsev A, Závada P, Zaviyalov N, Zbroszczyk H, Zelnicek P, Zgura IS, Zhalov M, Zhang Y, Zhang H, Zhang X, Zhou D, Zhou Y, Zhou F, Zhu H, Zhu J, Zhu X, Zhu J, Zichichi A, Zimmermann A, Zinovjev G, Zoccarato Y, Zynovyev M, Zyzak M.
PMID: 25814847
Eur Phys J C Part Fields. 2013;73(11):2617. doi: 10.1140/epjc/s10052-013-2617-1. Epub 2013 Nov 09.

The ALICE Collaboration at the LHC has measured the J/

Cationic Bismuth Amides: Accessibility, Structure, and Reactivity.

Chemistry (Weinheim an der Bergstrasse, Germany)

Dengel H, Lichtenberg C.
PMID: 27731910
Chemistry. 2016 Dec 19;22(51):18465-18475. doi: 10.1002/chem.201604117. Epub 2016 Nov 09.

The synthetic access to cationic bismuth compounds based on simple, monodentate, synthetically useful amido ligands, [Bi(NR

Double CH Activation of a Masked Cationic Bismuth Amide.

Angewandte Chemie (International ed. in English)

Ritschel B, Poater J, Dengel H, Bickelhaupt FM, Lichtenberg C.
PMID: 29389062
Angew Chem Int Ed Engl. 2018 Mar 26;57(14):3825-3829. doi: 10.1002/anie.201712725. Epub 2018 Mar 01.

The transformation of C-H bonds into more reactive C-M bonds amenable to further functionalization is of fundamental importance in synthetic chemistry. We demonstrate here that the transformation of neutral bismuth compounds into their cationic analogues can be used as...

Generation of HLA-Universal iPSC-Derived Megakaryocytes and Platelets for Survival Under Refractoriness Conditions.

Molecular medicine (Cambridge, Mass.)

Börger AK, Eicke D, Wolf C, Gras C, Aufderbeck S, Schulze K, Engels L, Eiz-Vesper B, Schambach A, Guzman CA, Lachmann N, Moritz T, Martin U, Blasczyk R, Figueiredo C.
PMID: 27262025
Mol Med. 2016 Sep;22:274-285. doi: 10.2119/molmed.2015.00235. Epub 2016 May 16.

Platelet (PLT) transfusion is indispensable to maintain homeostasis in thrombocytopenic patients. However, PLT transfusion refractoriness is a common life-threatening condition observed in multitransfused patients. The most frequent immune cause for PLT transfusion refractoriness is the presence of alloantibodies specific...

Experimental and theoretical investigations into the stability of cyclic aminals.

Beilstein journal of organic chemistry

Sawatzky E, Drakopoulos A, Rölz M, Sotriffer C, Engels B, Decker M.
PMID: 28144295
Beilstein J Org Chem. 2016 Oct 31;12:2280-2292. doi: 10.3762/bjoc.12.221. eCollection 2016.

No abstract available.

Nitrogen fixation and reduction at boron.

Science (New York, N.Y.)

Légaré MA, Bélanger-Chabot G, Dewhurst RD, Welz E, Krummenacher I, Engels B, Braunschweig H.
PMID: 29472479
Science. 2018 Feb 23;359(6378):896-900. doi: 10.1126/science.aaq1684.

Currently, the only compounds known to support fixation and functionalization of dinitrogen (N

Alterations in blood glucose and plasma glucagon concentrations during deep brain stimulation in the shell region of the nucleus accumbens in rats.

Frontiers in neuroscience

Diepenbroek C, van der Plasse G, Eggels L, Rijnsburger M, Feenstra MG, Kalsbeek A, Denys D, Fliers E, Serlie MJ, la Fleur SE.
PMID: 24339800
Front Neurosci. 2013 Dec 10;7:226. doi: 10.3389/fnins.2013.00226. eCollection 2013.

Deep brain stimulation (DBS) of the nucleus accumbens (NAc) is an effective therapy for obsessive compulsive disorder (OCD) and is currently under investigation as a treatment for eating disorders. DBS of this area is associated with altered food intake...

An unusual cause of pleural effusion in a haemodialysis patient.

NDT plus

Hamming I, Berend K, Ajubi N, Engels R, Develter W.
PMID: 25949318
NDT Plus. 2009 Apr;2(2):164-6. doi: 10.1093/ndtplus/sfn208. Epub 2009 Jan 22.

No abstract available.

Accurate Intermolecular Potentials with Physically Grounded Electrostatics.

Journal of chemical theory and computation

Tafipolsky M, Engels B.
PMID: 26596442
J Chem Theory Comput. 2011 Jun 14;7(6):1791-803. doi: 10.1021/ct200185h. Epub 2011 May 25.

A strategy is proposed to include the missing charge penetration energy term directly into a force field using a sum over pairwise electrostatic energies between spherical atoms as originally suggested by Spackman. This important contribution to the intermolecular potential...

Showing 1 to 12 of 625 entries