Works matching DE "INTRAMOLECULAR forces"

Results: 277

Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5-Triamino-2,4,6-trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms.

Published in:

Propellants, Explosives, Pyrotechnics, 2016, v. 41, n. 3, p. 502, doi. 10.1002/prep.201500247

By:

Kroonblawd, Matthew P.;
Sewell, Thomas D.

Publication type:

Article

Rational Construction of a Pyrimido[2,1‐b] Benzothiazole‐Based Photoswitchable Smart AIE Material: A Theoretical Insight into Fluorescence Switching Mechanism of the Chimeric Dyad.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 20, p. 1, doi. 10.1002/chem.202500028

By:

Gong, Shan‐Shan;
Cao, Chuan‐Hui;
Zheng, Chunhong;
Tan, Xian‐Zhi;
Li, Yan‐Xue;
Liu, Hongliang;
Fan, Congbin;
Pu, Shouzhi;
Sun, Qi

Publication type:

Article

An Efficient, Site‐Selective and Spontaneous Peptide Macrocyclisation During in vitro Translation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 14, p. 1, doi. 10.1002/chem.202203923

By:

Liu, Minglong;
Yoshisada, Ryoji;
Amedi, Avand;
Hopstaken, Antonius J. P.;
Pascha, Mirte N.;
de Haan, Cornelis A. M.;
Geerke, Daan P.;
Poole, David A.;
Jongkees, Seino A. K.

Publication type:

Article

Total Syntheses of (−)-Scabronines G and A, and (−)-Episcabronine A.

Published in:

Angewandte Chemie, 2013, v. 125, n. 29, p. 7717, doi. 10.1002/ange.201303224

By:

Kobayakawa, Yu;
Nakada, Masahisa

Publication type:

Article

Dibenzopentalenes from B(C6F5)3-Induced Cyclization Reactions of 1,2-Bis(phenylethynyl)benzenes.

Published in:

Angewandte Chemie, 2013, v. 125, n. 23, p. 6108, doi. 10.1002/ange.201300871

By:

Chen, Chao;
Harhausen, Marcel;
Liedtke, René;
Bussmann, Kathrin;
Fukazawa, Aiko;
Yamaguchi, Shigehiro;
Petersen, Jeffrey L.;
Daniliuc, Constantin G.;
Fröhlich, Roland;
Kehr, Gerald;
Erker, Gerhard

Publication type:

Article

Molecular characteristics of polymerized surfactants: influence of introduced crosslinking agent and monomer concentration.

Published in:

Polymer International, 2020, v. 69, n. 1, p. 100, doi. 10.1002/pi.5923

By:

Senchukova, Anna S;
Mikhailova, Mariya E;
Gubarev, Alexander S;
Lezov, Alexey A;
Lebedeva, Elena V;
Makarov, Ivan A;
Zorin, Ivan M;
Tsvetkov, Nikolay V

Publication type:

Article

Intramolecular force field for carboxylate Pt(II)-complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 8, p. 1, doi. 10.1007/s00214-022-02901-w

By:

Paschoal, Diego F. S.;
Dos Santos, Hélio F.

Publication type:

Article

Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors.

Published in:

Liquids (2673-8015), 2022, v. 2, n. 3, p. 131, doi. 10.3390/liquids2030009

By:

Sinha, Sneha;
Yang, Chelsea;
Wu, Emily;
Acree Jr., William E.

Publication type:

Article

Multicomponent doped hierarchically porous carbon derived from natural polyelectrolyte for high‐performance supercapacitors.

Published in:

International Journal of Energy Research, 2022, v. 46, n. 12, p. 17056, doi. 10.1002/er.8369

By:

Lyu, Tao;
Lin, Shiying;
Mo, Lanlan;
Wang, Feijun;
Shao, Ziqiang

Publication type:

Article

Self-Assembly of Cyanostilben-Based Intramolecular Charge-Transfer Compounds.

Published in:

Integrated Ferroelectrics, 2013, v. 145, n. 1, p. 146, doi. 10.1080/10584587.2013.789282

By:

Ouyang, Mi;
Fu, Zhiyan;
Lv, Xiaojing;
Hu, Bin;
Wang, Pingjing;
Zhang, Cheng

Publication type:

Article

R40.76 binds to the α domain of ZO-1: role of ZO-1 (α+) in epithelial differentiation and mechano-sensing.

Published in:

Tissue Barriers, 2019, v. 7, n. 3, p. 1, doi. 10.1080/21688370.2019.1653748

By:

Rouaud, Florian;
Vasileva, Ekaterina;
Spadaro, Domenica;
Tsukita, Sachiko;
Citi, Sandra

Publication type:

Article

Access to Furo[2,3‐b]pyridines by Transition‐Metal‐Free Intramolecular Cyclization of C3‐substituted Pyridine N‐oxides.

Published in:

Asian Journal of Organic Chemistry, 2018, v. 7, n. 5, p. 879, doi. 10.1002/ajoc.201800082

By:

Wang, Dong;
Shen, Meng;
Wang, Yuxi;
Hu, Jianyong;
Zhao, Junjie;
Yu, Peng

Publication type:

Article

Synthesis of β‐Naphthols and Naphthofuranones from ortho‐Alkynylarylketones via Sequential AgTFA‐Catalyzed Ketonization–Intramolecular Aldol Condensation: A Total Synthesis of Negundin A.

Published in:

Asian Journal of Organic Chemistry, 2018, v. 7, n. 5, p. 932, doi. 10.1002/ajoc.201800025

By:

Nimnual, Phongprapan;
Norseeda, Krissada;
Akkachairin, Bhornrawin;
Tummatorn, Jumreang;
Laohapaisan, Pavitra;
Supantanapong, Nantamon;
Chuangsoongnern, Pennapa;
Thongsornkleeb, Charnsak;
Sittihan, Satapanawat;
Ruchirawat, Somsak;
Rodphon, Warabhorn

Publication type:

Article

Conformational dynamics of α-synuclein and study of its intramolecular forces in the presence of selected compounds.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-46181-1

By:

Khatooni, Zahed;
Akhtari, Keivan;
Wilson, Heather L.

Publication type:

Article

Effects of soy lecithin concentration on the physicochemical properties of whey protein isolate, casein‐stabilised simulated infant formula emulsion and their corresponding microcapsules.

Published in:

International Journal of Dairy Technology, 2022, v. 75, n. 3, p. 513, doi. 10.1111/1471-0307.12861

By:

Wu, Feiyang;
Chen, Fang;
Pu, Yizhen;
Qian, Fang;
Leng, Youbin;
Mu, Guangqing;
Zhu, Xuemei

Publication type:

Article

Synthesis and special characterization through X-ray analysis of 1,8-dioxooctahydroxanthenes.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 1, p. 974, doi. 10.1016/j.arabjc.2017.09.001

By:

da Silva, Milene Lopes;
Teixeira, Róbson Ricardo;
de Azevedo Santos, Lucas;
Martins, Felipe Terra;
Ramalho, Teodorico Castro

Publication type:

Article

The Intramolecular Pressure and the Extension of the Critical Point’s Influence Zone on the Order Parameter.

Published in:

Advances in Condensed Matter Physics, 2015, v. 2015, p. 1, doi. 10.1155/2015/258601

By:

Rivera, Jose Luis;
Nicanor-Guzman, Homero;
Guerra-Gonzalez, Roberto

Publication type:

Article

Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05308-3

By:

Fonseca, Giovana V.;
Fernandes, Gabriel F. S.;
Machado, Francisco B. C.;
Ferrão, Luiz F. A.

Publication type:

Article

In silico studies of the human IAPP in the presence of osmolytes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05180-1

By:

Khan, Ashma;
Jahan, Ishrat;
Nayeem, Shahid M.

Publication type:

Article

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04937-4

By:

de Almeida, Caroline A.;
Pinto, Larissa P. N. M.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Quantum approach to the mechanism of monothiopyrophosphate isomerization.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4152-y

By:

Paneth, Agata;
Paneth, Piotr

Publication type:

Article

Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3883-5

By:

Zhang, XingHui

Publication type:

Article

Identification and characterization of intramolecular γ-halo interaction in d complexes: a theoretical approach.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3387-8

By:

Debnath, Tanay;
Ash, Tamalika;
Sarkar, Subhendu;
Das, Abhijit

Publication type:

Article

A theoretical investigation on the regioselectivity of the intramolecular hetero Diels-Alder and 1,3-dipolar cycloaddition reactions of 2-(vinyloxy)benzaldehyde derivatives.

Published in:

Journal of the Serbian Chemical Society, 2014, v. 79, n. 8, p. 911, doi. 10.2298/JSC140121012H

By:

HAMZEHLOUEIAN, MAHSHID;
YEGANEGI, SAEID;
SARRAFI, YAGHOUB;
ALIMOHAMMADI, KAMAL;
SADATSHAHABI, MARZIEH

Publication type:

Article

Choreography of AMPK activation.

Published in:

Cell Research, 2015, v. 25, n. 1, p. 5, doi. 10.1038/cr.2014.163

By:

Langendorf, Christopher G;
Kemp, Bruce E

Publication type:

Article

Regioselective and Stereoselective Synthesis of Pyridine-Fused Benzoxepine Derivatives by Intramolecular Reductive Heck Cyclization.

Published in:

Journal of Heterocyclic Chemistry, 2016, v. 53, n. 1, p. 80, doi. 10.1002/jhet.2357

By:

Mondal, Shovan;
Debnath, Sudarshan

Publication type:

Article

Recent advances in the development of legumain-selective chemical probes and peptide prodrugs.

Published in:

Biological Chemistry, 2019, v. 400, n. 12, p. 1529, doi. 10.1515/hsz-2019-0135

By:

Poreba, Marcin

Publication type:

Article

Recent advances in the development of legumain-selective chemical probes and peptide prodrugs.

Published in:

Biological Chemistry, 2019, v. 400, n. 11, p. 1529, doi. 10.1515/hsz-2019-0135

By:

Poreba, Marcin

Publication type:

Article

Preparation of CNx/Carbon Nanotube Intramolecular Junctions by Switching Gas Sources in Continuous Chemical Vapour Deposition.

Published in:

South African Journal of Chemistry, 2011, v. 64, p. 67

By:

Yong Cao;
Bingtao Liu;
Qingze Jiao;
Yun Zhao

Publication type:

Article

Thermal characterization of antimicrobial peptide stigmurin employing thermal analytical techniques.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 138, n. 5, p. 3765, doi. 10.1007/s10973-019-08737-0

By:

Porto, Dayanne Lopes;
Leite, Geovana Quixabeira;
Da Silva, Antonio Rodrigo Rodriges;
Souto, Augusto Lopes;
Gomes, Ana Paula Barreto;
de Souza, Fábio Santos;
Macêdo, Rui Oliveira;
Araújo, Renata Mendonça;
Cavalheiro, Éder Tadeu Gomes;
Pedrosa, Matheus de Freitas Fernandes;
Aragão, Cícero Flávio Soares

Publication type:

Article

NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study.

Published in:

Molecules, 2021, v. 26, n. 24, p. 7651, doi. 10.3390/molecules26247651

By:

Hansen, Poul Erik;
Vakili, Mohammad;
Kamounah, Fadhil S.;
Spanget-Larsen, Jens

Publication type:

Article

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2928, doi. 10.3390/molecules26102928

By:

Deshmukh, Milind M.;
Gadre, Shridhar R.;
Jabłoński, Mirosław

Publication type:

Article

Intramolecular Photo-Oxidation as a Potential Source to Probe Biological Electron Damage: A Carboxylated Adenosine Analogue as Case Study.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2877, doi. 10.3390/molecules26102877

By:

Castellani, Maria Elena;
Verlet, Jan R. R.;
Abdi, Fatwa Firdaus;
Roccatano, Danilo

Publication type:

Article

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4720, doi. 10.3390/molecules25204720

By:

Jóźwiak, Kinga;
Jezierska, Aneta;
Panek, Jarosław J.;
Goremychkin, Eugene A.;
Tolstoy, Peter M.;
Shenderovich, Ilya G.;
Filarowski, Aleksander;
Sánchez, Goar

Publication type:

Article

Selective Intramolecular Dehydrocyclization of Co-Porphyrin on Au(111).

Published in:

Molecules, 2020, v. 25, n. 17, p. 3766, doi. 10.3390/molecules25173766

By:

Yin, Cen;
Peng, Zhantao;
Liu, Dan;
Song, Huanjun;
Zhu, Hao;
Chen, Qiwei;
Wu, Kai;
Rodríguez-Morgade, M. Salomé;
Shimizu, Soji

Publication type:

Article

Effect of Potassium Concentration on Triplex Stability under Molecular Crowding Conditions.

Published in:

Molecules, 2020, v. 25, n. 2, p. 387, doi. 10.3390/molecules25020387

By:

Teng, Ye;
Tateishi-Karimata, Hisae;
Ohyama, Tatsuya;
Sugimoto, Naoki;
Miyoshi, Daisuke;
Ojida, Akio;
Tabata, Kazuhito

Publication type:

Article

A Study about Regioisomeric Hydroquinones with Multiple Intramolecular Hydrogen Bonding.

Published in:

Molecules, 2017, v. 22, n. 4, p. 593, doi. 10.3390/molecules22040593

By:

Martínez-Cifuentes, Maximiliano;
Cardona, Wilson;
Saitz, Claudio;
Weiss López, Boris;
Araya-Maturana, Ramiro

Publication type:

Article

NMR and IR Investigations of Strong Intramolecular Hydrogen Bonds.

Published in:

Molecules, 2017, v. 22, n. 4, p. 552, doi. 10.3390/molecules22040552

By:

Hansen, Poul Erik;
Spanget-Larsen, Jens

Publication type:

Article

Energy of Intramolecular Hydrogen Bonding in ortho-Hydroxybenzaldehydes, Phenones and Quinones. Transfer of Aromaticity from ipso-Benzene Ring to the Enol System(s).

Published in:

Molecules, 2017, v. 22, n. 3, p. 481, doi. 10.3390/molecules22030481

By:

Rusinska-Roszak, Danuta

Publication type:

Article

Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations.

Published in:

Molecules, 2017, v. 22, n. 3, p. 423, doi. 10.3390/molecules22030423

By:

Mishra, Sandeep Kumar;
Suryaprakash, N.

Publication type:

Article

Intramolecular Hydrogen Bonds in Conformers of Quinine and Quinidine: An HF, MP2 and DFT Study.

Published in:

Molecules, 2017, v. 22, n. 2, p. 245, doi. 10.3390/molecules22020245

By:

Bilonda, Mireille K.;
Mammino, Liliana

Publication type:

Article

Stable Hemiaminals: 2-Aminopyrimidine Derivatives.

Published in:

Molecules, 2015, v. 20, n. 8, p. 14365, doi. 10.3390/molecules200814365

By:

Kwiecień, Anna;
Ciunik, Zbigniew

Publication type:

Article

Synthetic Applications of Intramolecular Thiol-Ene "Click" Reactions.

Published in:

Molecules, 2014, v. 19, n. 11, p. 19137, doi. 10.3390/molecules191119137

By:

Scanlan, Eoin M.;
Corcé, Vincent;
Malone, Aoife

Publication type:

Article

Synthesis of a Novel Carbocyclic Analog of Bredinin.

Published in:

Molecules, 2013, v. 18, n. 9, p. 11576, doi. 10.3390/molecules180911576

By:

Vasu Nair;
Fan Zhang

Publication type:

Article

Role of Steric Factors in Intramolecular H-Bond Formation and Peculiarities of Electrochemical Oxidation of Ethyl 6-Alkylsulfanyl-5-Cyano-2-Methyl-4-Phenyl-1,4-Dihydropyridine-3-Carboxylates.

Published in:

Chemistry of Heterocyclic Compounds, 2014, v. 49, n. 11, p. 1623, doi. 10.1007/s10593-014-1413-7

By:

Baumane, L.;
Krauze, A.;
Krasnova, L.;
Belyakov, S.;
Duburs, G.;
Stradiņš, J.

Publication type:

Article

Heterocyclization of 1- and 2-alkynyl-9,10-anthraquinones: new synthetic and mechanistic aspects.

Published in:

Chemistry of Heterocyclic Compounds, 2013, v. 49, n. 1, p. 140, doi. 10.1007/s10593-013-1235-z

By:

Vasilevskiy, S.;
Baranov, D.

Publication type:

Article

Palladium Catalyzed Ring-Opening of Diazabicylic Olefins with 4-Halo-1,3-Dicarbonyl Compounds: Accessing 3(2 H)-Furanone-Appended Cyclopentenes.

Published in:

Organics, 2023, v. 4, n. 1, p. 70, doi. 10.3390/org4010006

By:

Omanakuttan, Vishnu K.;
Valsan, Alisha;
Hopf, Henning;
John, Jubi

Publication type:

Article

Comparison between Conventional and Nonconventional Methods for the Synthesis of Some 2-Oxazolidinone Derivatives and Preliminary Investigation of Their Inhibitory Activity Against Certain Protein Kinases.

Published in:

Russian Journal of Organic Chemistry, 2019, v. 55, n. 7, p. 1061, doi. 10.1134/S1070428019070248

By:

Ziane, S.;
Mazari, M. M.;
Safer, A. M.;
Sad El Hachemi Amar, A.;
Ruchaud, S.;
Baratte, B.;
Bach, S.

Publication type:

Article

Electrophilic intramolecular cyclization of functional derivatives of unsaturated compounds: VIII. Cyclization of 4-aryl- N-(thiophen-3-yl)but-3-enamides by the action of polyphosphoric acid and chlorosulfanylarenes.

Published in:

Russian Journal of Organic Chemistry, 2016, v. 52, n. 7, p. 987, doi. 10.1134/S1070428016070113

By:

Danilyuk, I.;
Vas'kevich, R.;
Vas'kevich, A.;
Vovk, M.

Publication type:

Article

Nitrogen-containing 1,5-diketones based on N-Boc-piperidin-4-one, synthesis, intramolecular cyclization, and reaction with o-phenylenediamine.

Published in:

Russian Journal of Organic Chemistry, 2015, v. 51, n. 11, p. 1560, doi. 10.1134/S107042801511007X

By:

Akimova, T.;
Deryabin, P.;
Trofimenko, N.

Publication type:

Article