bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Convenient Procedure for Palladium‐Catalyzed Cyanation Using a Unique Bidentate Phosphorus Ligand.
Authors: Jensen Rader S. , Gajare Anil S. , Toyota Kozo , Yoshifuji Masaaki , Ozawa Fumiyuki 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Asymmetric Synthesis of α‐ and α,β‐Substituted β‐Alkoxycarbonyl Sulfonates.
Authors: Enders Dieter , Adelbrecht Jean‐Claude , Harnying Wacharee 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Highly Selective Photo‐Catalytic Dimerization of α‐Methylstyrene by a Novel Palladium Complex with Photosensitizing Ruthenium(II) Polypyridyl Moiety.
Authors: Inagaki Akiko , Edure Shinichi , Yatsuda Shinichi , Akita Munetaka 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Acid‐Catalyzed ortho‐Alkylation of Anilines with Styrenes: An Improved Route to Chiral Anilines with Bulky Substituents.
Authors: Cherian Anna E. , Domski Gregory J. , Rose Jeffrey M. , Lobkovsky Emil B. , Coates Geoffrey W. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Palladium‐Catalyzed Cross‐Coupling of Baylis—Hillman Acetate Adducts with Organosilanes.
Authors: Kabalka George W. , Dong Gang , Venkataiah Bollu , Chen Chunlan 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Gold‐Catalyzed Cycloisomerization of o‐Alkynylbenzaldehydes with a Pendant Unsaturated Bond: [3 + 2] Cycloaddition of Gold‐Bound 1,3‐Dipolar Species with Dipolarophiles.
Authors: Kim Nakjoong , Kim Yeongmi , Park Wooram , Sung Dokyung , Gupta Aruna Kumar , Oh Chang Ho 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Cyclohexenones as Michael Acceptors in the Staunton—Weinreb Annulation: A Simple Stannane Modification for the Synthesis of Polycyclic Systems.
Authors: Hill Bryan , Rodrigo Russell 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Novel Facile Routes for Synthesis and Isolation of Fluorofullerenes C60F18 and C60F20 Based on Commercially Available Fluorinating Reagents.
Authors: Troshin Pavel A. , Kornev Alexey B. , Peregudov Alexander S. , Baskakov Sergey A. , Lyubovskaya Rimma N. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A Simple Method for Epoxidation of Olefins Using Sodium Chlorite as an Oxidant Without a Catalyst.
Authors: Geng Xue‐Li , Wang Zhi , Li Xiao‐Qiang , Zhang Chi 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Unexpected and Expeditious Entry into Trifluoromethyl Aziridines from Substituted β‐Dicarbonyl Compounds.
Authors: Colantoni Daniele , Fioravanti Stefania , Pellacani Lucio , Tardella Paolo A. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Development of a Synthesis of Diphenylthiophenes via a One‐Pot Reaction of Phenylacetylene and Sulfur
Authors: Darabi Hossein Reza , Aghapoor Kioumars , Mohsenzadeh Farshid 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Intramolecular, Reductive Cyclization of β‐Ketoisothiocyanates Promoted by Using Samarium Diiodide.
Authors: Cho Min Seok , Lee In Sang , Kang Sung Ho , Kim Yong Hae 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of 4,5‐Dialkyl 1‐Isopropyl 3‐Isopropoxy‐1H‐pyrazole‐1,4,5‐tricarboxylate by Using Mitsunobu Chemistry.
Authors: Alizadeh Abdolali , Acedi Mohamad 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Samarium Diiodide‐Induced Intramolecular Pinacol Coupling of Dinitrones: Synthesis of Cyclic cis‐Vicinal Diamines.
Authors: Ebran Jean‐Philippe , Hazell Rita G. , Skrydstrup Troels 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A Neat and Rapid Synthesis of 2‐Aryloxymethylene‐6‐arylimidazo [2,1‐b]‐1,3,4‐Thiadiazole under Microwave Irradiation.
Authors: Wang Xicun , Wang Mangang , Quan Zhengjun , Li Zheng 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Efficient Regioselective Synthesis of 6‐Amino‐5‐benzoyl‐1‐Substituted 2(1H)‐Pyridinones.
Authors: Schirok Hartmut , Alonso‐Alija Cristina , Benet‐Buchholz Jordi , Goeller Andreas H. , Grosser Rolf , Michels Martin , Paulsen Holger 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A Clean Procedure for the Synthesis of Chromeno[4,3‐b]benzo[f]quinoline and Quinolino[4,3‐b]benzo[f]quinoline Derivatives in Aqueous Media.
Authors: Wang Xiang‐Shan , Zhang Mei‐Mei , Zeng Zhao‐Sen , Shi Da‐Qing , Tu Shu‐Jiang , Wei Xian‐Yong , Zong Zhi‐Min 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of 5,6‐Dimethyl‐9‐methoxy‐1‐phenyl‐6H‐pyrido[4,3‐b]carbazole Derivatives and Their Cytotoxic Activity.
Authors: Jasztold‐Howorko Ryszard , Pelczynska Marzena , Nasulewicz Anna , Wietrzyk Joanna , Opolski Adam 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of 5‐Acyl‐6‐[2‐hydroxy‐3‐(amino)propylamino] ‐1,3‐dialkyl‐1H‐pyrimidine‐2,4‐diones (VI).
Authors: Singh Palwinder , Paul Kamaldeep , Holzer Wolfgang 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Cyanoacetanilides Intermediates in Heterocyclic Synthesis. Part 3. Novel Syntheses of Thiazolinone and Thiazolo[3,2‐a]pyridine Derivatives.
Authors: Ammar Y. A. , El‐Sharief A. M. Sh. , Al‐Sehemi A. G. , Mohamed Y. A. , El‐Hag Ali G. A. M. , Senussi M. A. , El‐Gaby M. S. A. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Phase‐Transfer Catalyzed Alkylation and Cycloalkylation of 2‐Mercaptoquinazolin‐4(3H)‐one.
Authors: Khalil A. Kh. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Acid‐Catalyzed Formation of Tricyclic N,S‐Acetals in Imidazolinone Series Based on the Use of the Unprecedented N‐Acyliminium Ion Cascade Reaction Involving Transposition, Heterocyclization and π‐Cyclization.
Authors: Pesquet Anthony , Daich Adam , Decroix Bernard , Van Hijfte Luc 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of a Novel Heterocyclic System, [1,2,4]Triazino[1,2‐a]pyrimido[4,5‐e][1,3,4]thiadiazines
Authors: Heravi Majid M. , Bakherad Mohammad , Rahimzadeh Mohammad , Bakavoli Mehdi , Ghassemzadeh Mitra 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Stereoselective Intramolecular O—H Insertion of Rhodium Carbenoid Controlled by the 2,4‐Pentanediol Tether.
Authors: Im Chun Young , Okuyama Tadashi , Sugimura Takashi 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
S‐Transalkylation/Ring Closing Metathesis as a Route to Azathiamacrocycles Incorporating 2,2′‐Bipyridine Subunits.
Authors: Branowska Danuta , Buczek Izabela , Kalinska Katarzyna , Nowaczyk Justyna , Rykowski Andrzej 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
One‐Pot Tandem 1,4—1,2‐Addition of Phosphites to α,β‐Unsaturated Imines for the Synthesis of Glutamic Acid Analogues.
Authors: Moonen Kristof , Van Meenen Ellen , Verwee Annelies , Stevens Christian V. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of Phosphorus Esters by Transesterification Mediated by N‐Heterocyclic Carbenes (NHCs).
Authors: Singh Rohit , Nolan Steven P. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Iridoid Glucosides from the Fruit of Genipa americana.
Authors: Ono Masateru , Ueno Masami , Masuoka Chikako , Ikeda Tsuyoshi , Nohara Toshihiro 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Cytotoxic Limonoids from Brazilian Melia azedarach.
Authors: Zhou Honglei , Hamazaki Atsuko , Fontana Jose Domingos , Takahashi Hironobu , Wandscheer Carolina Bueno , Fukuyama Yoshiyasu 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Preparation of New Oxidized 18‐α‐Oleanane Derivatives.
Authors: Kvasnica Miroslav , Tislerova Iva , Sarek Jan , Sejbal Jan , Cisarova Ivana 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Antimycobacterial and Antiplasmodial Unsaturated Carboxylic Acid from the Twigs of Scleropyrum wallichianum.
Authors: Suksamrarn Apichart , Buaprom Matee , Udtip Saifon , Nuntawong Nuchnipa , Haritakun Rachada , Kanokmedhakul Somdej 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Asymmetric Synthesis of (S)‐2‐Amino‐3‐(1‐naphthyl)propanoic Acid via Chiral Nickel Complex. Crystal Structure, Circular Dichroism, 1H and 13C NMR Spectra of the Complex.
Authors: Popkov Alexander , Cisarova Ivana , Sopkova Jana , Jirman Josef , Lycka Antonin , Kochetkov Konstantin A. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Enantioselective Three‐Component Synthesis of 4‐Arylated Dehydroprolines: [3 + 2] Annulation of Allenylstannane and α‐Imino Ester.
Authors: Fuchibe Kohei , Hatamata Rina , Akiyama Takahiko 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Stereoselective Synthesis of Novel C‐Disaccharides (IV) via Suzuki Cross‐Coupling Reaction.
Authors: Li Xiao‐Liu , Xu Xiao‐Ming , Tian Jun , Li Ying‐Xia 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Preparation of Versatile Synthetic Precursors of Optically Active 5a‐Carbasugars from (‐)‐vibo‐Quercitol.
Authors: Ogawa Seiichiro , Asada Miwako , Ooki Yoriko , Mori Midori , Itoh Masayoshi , Korenaga Takashi 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of Interglycosidically S‐Linked 1‐Thio‐oligosaccharides under Microwave Irradiation.
Authors: El Ashry El Sayed H. , Awad Laila F. , Hamid H. M. Abdel , Atta Atta I. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Polyhydroxylated Pyrrolidines. Part 3. Synthesis of New Protected 2,5‐Dideoxy‐2,5‐iminohexitols from D‐Fructose.
Authors: Izquierdo Isidoro , Plaza Maria T. , Rodriguez Miguel , Franco Francisco , Martos Alicia 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Stereoselective Preparation of Precursors of α‐C‐(1→3)‐Disaccharides.
Authors: Stepanek Petr , Vich Ondrej , Werner Lukas , Kniezo Ladislav , Dvorakova Hana , Vojtisek Pavel 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of 1,6‐Anhydro‐β‐D‐hexopyranoses Fused to the Piperidine Ring.
Authors: Trtek Tomas , Cerny Miloslav , Budesinsky Milos , Trnka Tomas , Cisarova Ivana 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Efficient Synthesis of 1,2,3‐Triazole‐Fused Bicyclic Compounds from Aldoses.
Authors: Dolhem Franck , Al Tahli Fathia , Lievre Catherine , Demailly Gilles 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Ti‐Mediated Synthesis of Aminocyclopropyl‐Substituted Carbohydrates.
Authors: Laroche Christophe , Behr Jean‐Bernard , Szymoniak Jan , Bertus Philippe , Plantier‐Royon Richard 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Efficient Pd(0)‐Catalyzed Synthesis of 1,2,3‐Triazolo‐3′‐deoxycarbanucleosides and Their Analogues.
Authors: Joubert Nicolas , Schinazi Raymond F. , Agrofoglio Luigi A. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Novel Approach to Nucleoside‐5′‐(1‐hydroxymethylene‐1,1‐bisphosphonates): Synthesis of New AZT Analogues.
Authors: Migianu Evelyne , Monteil Maelle , Even Pascale , Lecouvey Marc 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Anthraquinones from Ophiorrhiza hayatana Ohwi.
Authors: Chan Hsiu‐Hui , Li Chia‐Ying , Damu Amooru Gangaiah , Wu Tian‐Shung 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of Thio Analogues of Quinolone Antibacterials.
Authors: Shoar Rahim Hekmat , Heravi Majid M. , Pedram Leila , Raeiat Shadi Hasan , Jaddi Zeinab 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Palladium Mediated Spiroketal Synthesis: Application to Pheromone Synthesis.
Authors: Conway Jeremy C. , Quayle Peter , Regan Andrew C. , Urch Christopher J. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
New Naphthoquinones, f13102A and B, from a Fungus Strain F‐13102.
Authors: Yoshimoto Yuya , Kawada Manabu , Kumagai Hiroyuki , Someno Tetsuya , Inoue Hiroyuki , Kawamura Naoto , Isshiki Kunio , Ikeda Daishiro 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis and Characterization of Environmentally Benign Nontoxic Pigments: Ln2Mo2O9 (Ln: La or Pr).
Authors: George Giable , George Gisha , Rao Padala Prabhakar , Reddy Mundlapudi Lakshmipathi 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Synthesis of WO3 Nanorods by Reacting WO(OMe)4 under Autogenic Pressure at Elevated Temperature Followed by Annealing.
Authors: Pol S. V. , Pol V. G. , Kessler V. G. , Seisenbaeva G. A. , Solovyov L. A. , Gedanken A. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Introduction to Half‐Metallic Heusler Alloys: Electronic Structure and Magnetic Properties
Authors: Galanakis I. , Mavropoulos Ph , Dederichs P. H. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Nonlinear Magneto‐Optical Effects of Prussian Blue Analog‐Based Magnet
Authors: Ohkoshi S. , Ikeda K. , Shimura J. , Hashimoto K. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
In situ Observation of Dehydration of 1β‐Methylcarbapenem CS‐834 Hydrate by X‐Ray Analysis
Authors: Kobayashi Katsuhiro , Hata Tadashi , Fukuhara Hiroshi , Ohashi Yuji 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Molecular Design, Synthesis and Functions of Amphiphilic Bis‐TTF Annulated Macrocycles Forming Molecular Assembly Nanostructures
Authors: Katoh Keiichi , Akutagawa Tomoyuki , Nakamura Takayoshi 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Recent Advances in Clay‐Catalyzed Synthesis of Heterocycles
Authors: Ferreira Vitor F. , de Souza Maria Cecilia B. V. , Rianelli Renata S. , da Silva Fernando C. , Antunes O. A. C. 
Published: March 2006

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Poly(ADP‐Ribose)‐Polymerase‐Catalyzed Hydrolysis of NAD+: QM/MM Simulation of the Enzyme Reaction
Authors: Bellocchi Daniele , Costantino Gabriele , Pellicciari Roberto , Re Nazzareno , Marrone Alessandro , Coletti Cecilia 
Published: March 2006

AbstractPoly(ADP‐ribose) polymerase (PARP) is a nuclear enzyme which uses NAD+ as substrate and catalyzes the transfer of multiple units of ADP‐ribose to target proteins. PARP is an attractive target for the discovery of novel therapeutic agents and PARP inhibitors are currently evaluated for the treatment of a variety of pathological conditions such as brain ischemia, inflammation, and cancer. Herein, we use the PARP‐catalyzed reaction of NAD+ hydrolysis as a model for gaining insight into the molecular details of the catalytic mechanism of PARP. The reaction has been studied in both the gas‐phase and in the enzyme environment through a QM/MM approach. Our results indicate that the cleavage reaction of the nicotinamide‐ribosyl bond proceeds through an SN2 dissociative mechanism via an oxacarbenium transition structure. These results confirm the importance of the structural water molecule in the active site and may constitute the basis for the design of transition‐state‐based PARP inhibitors.