Works matching DE "MOLECULAR shapes"

Results: 1616

π-π2max: Bridging molecular characteristics to crystal packing in nitro-containing two-dimensional energetic materials.

Published in:

Defence Technology, 2025, v. 49, p. 192, doi. 10.1016/j.dt.2025.02.010

By:

Xiaokai He;
Chao Chen;
Zhixiang Zhang;
Linyuan Wen;
Yiding Ma;
Yilin Cao;
Yingzhe Liu

Publication type:

Article

Discovery and molecular characterization of a potent thiazolyl-pyrazole hybrid targeting EGFR for breast cancer therapy.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-07261-6

By:

Mahmoud, Samar E.;
Fadda, Ahmed A.;
Abdel-Latif, Ehab;
Elmorsy, Mohamed R.

Publication type:

Article

Salophen‐Type ONNO Donor Schiff Base and Its Mn(II), Fe(II), Ni(II), and Cu(II) Complexes: Synthesis, Characterization, Cytotoxic Activity, Quantum Chemical Calculation, and Molecular Modeling Investigation.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 7, p. 1, doi. 10.1002/aoc.70271

By:

Sogukomerogullari, Hatice Gamze;
Dede, Bülent;
Erbay, Bahar;
Sahin, Dicle;
Alhag, Sadeq K.;
Akkoc, Senem

Publication type:

Article

Synthesis, cytotoxic screening and molecular docking, DFT calculation of novel furan-heterocyclic derivatives as insecticidal agents.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-06248-7

By:

El-kasabi, Hager G.;
Girges, Margret M.;
El-Salam, Samira A. Abd;
Suliman, Ahmed E.;
Abdel-Ghani, Ghada E.

Publication type:

Article

HLCT Driven Twisted Benzo[d]thiazole Based D–A–D Fluorophores for High‐Performance, Two‐Component White LEDs.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 12, p. 1, doi. 10.1002/asia.202500152

By:

Maredi, Swetha;
Thakur, Diksha;
Boruah, Dhruba Jyoti;
Nayak, Sandhya Rani;
Yuvaraj, Panneerselvam;
Vaidyanathan, Sivakumar

Publication type:

Article

Integrative Computational Modeling of Distinct Binding Mechanisms for Broadly Neutralizing Antibodies Targeting SARS-CoV-2 Spike Omicron Variants: Balance of Evolutionary and Dynamic Adaptability in Shaping Molecular Determinants of Immune Escape.

Published in:

Viruses (1999-4915), 2025, v. 17, n. 6, p. 741, doi. 10.3390/v17060741

By:

Alshahrani, Mohammed;
Parikh, Vedant;
Foley, Brandon;
Verkhivker, Gennady

Publication type:

Article

The NMR Spectral Measurement Database: A System for Organizing and Accessing NMR Spectra of Therapeutic Proteins.

Published in:

Journal of Research of the National Institute of Standards & Technology, 2021, v. 126, p. 1, doi. 10.6028/jres.126.035

By:

Blonder, Niksa;
Delaglio, Frank

Publication type:

Article

Simultaneous determination of enantiomers of carfentrazone‐ethyl and its metabolite in eight matrices using high‐performance liquid chromatography with tandem mass spectrometry.

Published in:

Journal of Separation Science, 2018, v. 41, n. 19, p. 3697, doi. 10.1002/jssc.201701349

By:

Duan, Jinsheng;
Dong, Xu;
Shen, Yang;
Gao, Beibei;
Zhang, Zhaoxian;
Gao, Tongchun;
Wang, Minghua

Publication type:

Article

Nonlinear Wave Molecules for the Lakshmanan–Porsezian–Daniel Equation in Nonlinear Optics and Biology.

Published in:

Annalen der Physik, 2022, v. 534, n. 10, p. 1, doi. 10.1002/andp.202100545

By:

Zhou, Shuo;
Wang, Lei;
Zhao, Jun‐Fei;
Sun, Wen‐Rong

Publication type:

Article

Influence of Molecular Geometry of Perylene Diimide Dimers and Polymers on Bulk Heterojunction Morphology Toward High-Performance Nonfullerene Polymer Solar Cells.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 33, p. 5326, doi. 10.1002/adfm.201501971

By:

Wu, Chen‐Hao;
Chueh, Chu‐Chen;
Xi, Yu‐Yin;
Zhong, Hong‐Liang;
Gao, Guang‐Peng;
Wang, Zhao‐Hui;
Pozzo, Lilo D.;
Wen, Ten‐Chin;
Jen, Alex K.‐Y.

Publication type:

Article

Fused Thiophene Semiconductors: Crystal Structure-Film Microstructure Transistor Performance Correlations.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 31, p. 3850, doi. 10.1002/adfm.201203439

By:

Youn, Jangdae;
Kewalramani, Sumit;
Emery, Jonathan D.;
Shi, Yanrong;
Zhang, Shiming;
Chang, Hsiu‐Chieh;
Liang, You‐jhih;
Yeh, Chia‐Ming;
Feng, Chieh‐Yuan;
Huang, Hui;
Stern, Charlotte;
Chen, Liang‐Hsiang;
Ho, Jia‐Chong;
Chen, Ming‐Chou;
Bedzyk, Michael J.;
Facchetti, Antonio;
Marks, Tobin J.

Publication type:

Article

Relational quantum mechanics, causal composition, and molecular structure.

Published in:

Foundations of Chemistry, 2024, v. 26, n. 3, p. 429, doi. 10.1007/s10698-024-09513-1

By:

Esser, Stephen

Publication type:

Article

Editorial 72.

Published in:

2022

By:

Scerri, Eric

Publication type:

Editorial

Editorial 65.

Published in:

2020

By:

Scerri, Eric

Publication type:

Editorial

Structure, shape, topology: entangled concepts in molecular chemistry.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 2, p. 279, doi. 10.1007/s10698-019-09333-8

By:

Ghibaudi, Elena;
Cerruti, Luigi;
Villani, Giovanni

Publication type:

Article

Synthesis and Biological Assessment of Cyanopyridine‐Based 1,3,4‐Oxadiazole Derivatives: Anticancer Potential, Antioxidant Activity, Molecular Docking, and DFT Calculations.

Published in:

Journal of Biochemical & Molecular Toxicology, 2025, v. 39, n. 6, p. 1, doi. 10.1002/jbt.70346

By:

Zebbiche, Zineddine;
Şekerci, Güldeniz;
Houssem, Boulebd;
Küçükbay, Fatümetüzzehra;
Tekin, Suat;
Küçükbay, Hasan;
Boumoud, Boudjemaa

Publication type:

Article

Diamonds in Chemical Space: The Synthesis of Brexazine.

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 1, p. 1, doi. 10.1002/hlca.202400175

By:

Rebhan, Leon;
Buehler, Ye;
Reymond, Jean‐Louis

Publication type:

Article

Transitions in Solvate Crystals of a Tetraaryladamantane.

Published in:

Helvetica Chimica Acta, 2023, v. 106, n. 9, p. 1, doi. 10.1002/hlca.202300102

By:

Frey, Wolfgang;
Schwenger, Alexander;
Berking, Tim;
Richert, Clemens

Publication type:

Article

X‐Ray Crystallographic Studies of Quasi‐Racemates for Absolute Configuration Determinations.

Published in:

Helvetica Chimica Acta, 2022, v. 105, n. 11, p. 1, doi. 10.1002/hlca.202200117

By:

Wu, Xingxing;
Malinčík, Juraj;
Prescimone, Alessandro;
Sparr, Christof

Publication type:

Article

Louis Pasteur, Chemical Linguist: Founding the Language of Stereochemistry.

Published in:

Helvetica Chimica Acta, 2019, v. 102, n. 8, p. N.PAG, doi. 10.1002/hlca.201900098

By:

Gal, Joseph

Publication type:

Article

Determination of the Shape and Dimensions of the Polymer Molecules in Solutions Using Diffusional NMR Relaxation.

Published in:

Fluid Dynamics, 2024, v. 59, n. 2, p. 300, doi. 10.1134/S001546282360325X

By:

Ivanova, V. A.;
Maksimychev, A. V.;
Men'shikov, P. L.;
Pashutin, A. R.;
Perepukhov, A. M.;
Rozhkov, A. N.;
Tsar'kov, M. V.

Publication type:

Article

Mechanism of the Decomposition of Hydrazine Monohydrate on Pd/Al2O3 Studied by in Situ IR Spectroscopy.

Published in:

Kinetics & Catalysis, 2023, v. 64, n. 6, p. 826, doi. 10.1134/S0023158423060101

By:

Matyshak, V. A.;
Silchenkova, O. N.;
Ilichev, A. N.;
Bykhovsky, M. Ya.;
Mnatsakanyan, R. A.

Publication type:

Article

Theoretical Studies on the Relationship between Aromaticity and Electron Transport Properties of Analogous [10]-Annulene Derivatives.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 4, p. 505, doi. 10.1142/S2737416524500029

By:

Liang, Lei;
Yu, Lei;
Sun, Mingjun

Publication type:

Article

High-Order Ab Initio Valence Force Field with Chemical Pattern-Based Parameter Assignment.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 4, p. 431, doi. 10.1142/S2737416521420047

By:

Yang, Xudong;
Liu, Chengwen;
Ren, Pengyu

Publication type:

Article

A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 5, p. 517, doi. 10.1142/S2737416521500307

By:

Waheed, Alina;
Muhammad, Shabbir;
Gilani, Mazhar Amjad;
Adnan, Muhammad;
Aloui, Zouhaier

Publication type:

Article

Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 3, p. 323, doi. 10.1142/S2737416521500150

By:

Ulaş, Yeliz

Publication type:

Article

The Effect of Cellulose Nanocrystals on the Molecular Organization, Thermomechanical, and Shape Memory Properties of Gelatin-Matrix Composite Films.

Published in:

Gels (2310-2861), 2024, v. 10, n. 12, p. 766, doi. 10.3390/gels10120766

By:

Padilla, Cristina;
Pępczyńska, Marzena;
Vizueta, Cristian;
Quero, Franck;
Díaz-Calderón, Paulo;
Macnaughtan, William;
Foster, Tim;
Enrione, Javier

Publication type:

Article

Epidermal–dermal coupled spheroids are important for tissue pattern regeneration in reconstituted skin explant cultures.

Published in:

NPJ Regenerative Medicine, 2023, v. 8, n. 1, p. 1, doi. 10.1038/s41536-023-00340-0

By:

Lei, Mingxing;
Jiang, Jingwei;
Wang, Mengyue;
Wu, Wang;
Zhang, Jinwei;
Liu, Wanqian;
Zhou, Wei;
Lai, Yung-Chih;
Jiang, Ting-Xin;
Widelitz, Randall B.;
Harn, Hans I-Chen;
Yang, Li;
Chuong, Cheng-Ming

Publication type:

Article

Unusual traits shape the architecture of the Ig ancestor molecule.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-07830-5

By:

Urdiciain, Alejandro;
Madej, Thomas;
Wang, Jiyao;
Song, James;
Erausquin, Elena;
Youkharibache, Philippe;
López-Sagaseta, Jacinto

Publication type:

Article

Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel.

Published in:

Al-Mustansiriyah Journal of Science, 2024, v. 35, n. 4, p. 72, doi. 10.23851/mjs.v35i4.1571

By:

Mohammed, Swait S.;
Al-Sharuee, Israa F.;
Ali, Akram Mohammed;
Elrayah, Adil

Publication type:

Article

Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer.

Published in:

NPJ Quantum Information, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41534-023-00778-6

By:

Kosugi, Taichi;
Nishi, Hirofumi;
Matsushita, Yu-ichiro

Publication type:

Article

Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers.

Published in:

NPJ Quantum Information, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41534-023-00730-8

By:

Zhao, Luning;
Goings, Joshua;
Shin, Kyujin;
Kyoung, Woomin;
Fuks, Johanna I.;
Kevin Rhee, June-Koo;
Rhee, Young Min;
Wright, Kenneth;
Nguyen, Jason;
Kim, Jungsang;
Johri, Sonika

Publication type:

Article

Calculation the Potential Energy Surface for Mo (A=92-102) Isotopes.

Published in:

Annals of the University of Craiova, Physics, 2024, v. 34, p. 1

By:

SABRY, A. ABDULKADHIM

Publication type:

Article

Sustained vascular contractile response induced by an R- and S-epimer of the ergot alkaloid ergocristine and attenuation by a noncompetitive antagonist.

Published in:

Journal of Animal Science, 2022, v. 100, n. 9, p. 1, doi. 10.1093/jas/skac235

By:

Cherewyk, Jensen E;
Parker, Sarah E;
Blakley, Barry R;
Al-Dissi, Ahmad N

Publication type:

Article

Structural transformation from 1D to 3D in [K(µ5-L1).H2O]n (L1 = 2,4-dinitrobenzoate) by nitro group coordination: Comparison with theoretical and Hirshfeld surface calculations.

Published in:

Supramolecular Chemistry, 2020, v. 32, n. 10, p. 535, doi. 10.1080/10610278.2020.1817454

By:

Mudsainiyan, Rahul Kumar;
Chander, Keshav

Publication type:

Article

Precise molecular shape control of linear and branched strips with chirality-assisted synthesis.

Published in:

Supramolecular Chemistry, 2019, v. 31, n. 8, p. 565, doi. 10.1080/10610278.2019.1638922

By:

Campbell, Joseph P.;
Sharafi, Mona;
Murphy, Kyle E.;
Bocanegra, Jessica L.;
Schneebeli, Severin T.

Publication type:

Article

Near-magnetic-axis geometry of a closely quasi-isodynamic stellarator.

Published in:

Plasma Physics Reports, 2014, v. 40, n. 1, p. 83, doi. 10.1134/S1063780X14010073

By:

Mikhailov, M.;
Nührenberg, J.;
Zille, R.

Publication type:

Article

Carp Edema Virus/Koi Sleepy Disease: An Emerging Disease in Central-East Europe.

Published in:: Aquatic Veterinarian, 2019, v. 13, n. 2, p. 31
Publication type:: Article

Identification of Salmonella Serovars before and after Ultraviolet Light Irradiation by Fourier Transform Infrared (FT-IR) Spectroscopy and Chemometrics.

Published in:

Analytical Letters, 2021, v. 54, n. 1/2, p. 150, doi. 10.1080/00032719.2020.1731524

By:

Muntean, Cristina M.;
Dina, Nicoleta E.;
Tǎbǎran, Alexandra;
Gherman, Ana M. R.;
Fǎlǎmaş, Alexandra;
Olar, Loredana E.;
Colobǎţiu, Liora M.;
Ştefan, Rǎzvan

Publication type:

Article

Different Approaches to Unveil Biomolecule Configurations and Their Mutual Interactions.

Published in:

Analytical Letters, 2021, v. 54, n. 1/2, p. 40, doi. 10.1080/00032719.2020.1716241

By:

Benedetti, R.;
Bajardi, F.;
Capozziello, S.;
Carafa, V.;
Conte, M.;
Del Sorbo, M. R.;
Nebbioso, A.;
Singh, M.;
Stunnenberg, H. G.;
Valadan, M.;
Altucci, L.;
Altucci, C.

Publication type:

Article

Optical Characterization of an N,N ′-Dicyclohexyl-3,4:9,10-Perylene bis(Dicarboximide) Langmuir–Blodgett Film for the Determination of Volatile Organic Compounds.

Published in:

Analytical Letters, 2016, v. 49, n. 16, p. 2573, doi. 10.1080/00032719.2015.1122028

By:

Acikbas, Y.;
Erdogan, M.;
Capan, R.;
Yukruk, F.

Publication type:

Article

Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors.

Published in:

Mathematics (2227-7390), 2021, v. 9, n. 22, p. 2855, doi. 10.3390/math9222855

By:

Bálint, Donatella;
Jäntschi, Lorentz

Publication type:

Article

Learning Abstract Chemistry Concepts with Virtual Reality: An Experimental Study Using a VR Chemistry Lab and Molecule Simulation.

Published in:

Electronics (2079-9292), 2024, v. 13, n. 16, p. 3197, doi. 10.3390/electronics13163197

By:

Hu-Au, Elliot

Publication type:

Article

Theoretical Investigation of Bond Dissociation Energies of exo -Polyhedral B–H and B–F Bonds of closo -Borate Anions [B n H n−1 X] 2− (n = 6, 10, 12; X = H, F).

Published in:

Computation, 2025, v. 13, n. 2, p. 28, doi. 10.3390/computation13020028

By:

Klyukin, Ilya N.;
Kolbunova, Anastasia V.;
Novikov, Alexander S.;
Zhizhin, Konstantin Yu.;
Kuznetsov, Nikolay T.

Publication type:

Article

Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model.

Published in:

Computation, 2022, v. 10, n. 10, p. 172, doi. 10.3390/computation10100172

By:

Morgon, Nelson H.;
Biswas, Srijit;
Duari, Surajit;
de Souza, Aguinaldo R.

Publication type:

Article

Correlation Effects in Trimeric Acylphloroglucinols.

Published in:

Computation, 2021, v. 9, n. 11, p. 121, doi. 10.3390/computation9110121

By:

Mammino, Liliana

Publication type:

Article

EL PROBLEMA DE LAS CLASES NATURALES EN QUÍMICA: ALGUNAS DIFICULTADES PARA EL MICROESTRUCTURALISMO.

Published in:

Crítica, 2016, v. 48, n. 144, p. 89, doi. 10.22201/iifs.18704905e.2016.214

By:

MARTÍNEZ GONZÁLEZ, JUAN CAMILO;
CÓRDOBA, MARIANA

Publication type:

Article

Model of the Atomic Molecular Structure of Miscanthus Sacchariflonis Cellulose Nitrates.

Published in:

Polymer Science -- Series A, 2022, v. 64, n. 6, p. 733, doi. 10.1134/S0965545X22700481

By:

Prusskii, A. I.;
Aleshina, L. A.;
Lyukhanova, I. V.;
Sidorova, O. V.;
Budaeva, V. V.;
Sakovich, G. V.

Publication type:

Article

Experimental Data Exploitation of the High Huggins Coefficient Values Relative to PEG35000 Solution at pH 7 and pH 9.

Published in:

Polymer Science -- Series A, 2019, v. 61, n. 2, p. 203, doi. 10.1134/S0965545X19020019

By:

Bechekh, K.;
Ghaouar, N.

Publication type:

Article

Organic molecules and coordination compounds.

Published in:: 2019
Publication type:: Abstract