Works matching DE "VIBRATIONAL spectra"

Results: 2104

High-temperature Raman spectroscopy of K2Ca(CO3)2 bütschliite and Na2Ca2(CO3)3 shortite.

Published in:

American Mineralogist, 2025, v. 110, n. 8, p. 1280, doi. 10.2138/am-2024-9500

By:

Zeff, Garrett;
Williams, Quentin

Publication type:

Article

A Theoretical Raman Spectra Analysis of the Effect of the Li 2 S and Li 3 PS 4 Content on the Interface Formation Between (110)Li 2 S and (100)β-Li 3 PS 4.

Published in:

Materials (1996-1944), 2025, v. 18, n. 15, p. 3515, doi. 10.3390/ma18153515

By:

Marana, Naiara Leticia;
Ascrizzi, Eleonora;
Silveri, Fabrizio;
Sgroi, Mauro Francesco;
Maschio, Lorenzo;
Ferrari, Anna Maria

Publication type:

Article

Biospectroscopy screening and molecular fingerprinting of gastric cancer cases from biofluids by vibrational spectroscopy allied with chemometrics.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-09912-0

By:

Tugrul, Fuzuli;
Akin Geyik, Gonul;
Peker Cengiz, Betul;
Yalinbaş Kaya, Berrin;
Karuk Elmas, Sukriye Nihan;
Yilmaz, Ibrahim;
Arslan, Fatma Nur

Publication type:

Article

Adenine Adsorption on GeO2 Nanoclusters: DFT, MD and Solvent Effects Analyses.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 6, p. 875, doi. 10.1142/S2737416525500735

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Trivedi, Ravi Kumar;
Chakraborty, Brahmananda;
Roxy, M. S.

Publication type:

Article

人字齿轮传动系统动力学建模和振动特性研究.

Published in:

Journal of Mechanical & Electrical Engineering, 2025, v. 42, n. 6, p. 1034, doi. 10.3969/j.issn.1001-4551.2025.06.003

By:

李金超;
方朝野;
阙洪军

Publication type:

Article

Interfaces govern the structure of angstrom-scale confined water solutions.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-62625-w

By:

Wang, Yongkang;
Tang, Fujie;
Yu, Xiaoqing;
Chiang, Kuo-Yang;
Yu, Chun-Chieh;
Ohto, Tatsuhiko;
Chen, Yunfei;
Nagata, Yuki;
Bonn, Mischa

Publication type:

Article

Vibrational spectroscopy unveils distinct cell cycle features of cancer stem cells in melanoma.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-14018-8

By:

Uslu, Bensu Rüya;
Ozdil, Berrin;
Tarhan, Enver;
Özçelik, Serdar;
Aktuğ, Hüseyin;
Güler, Günnur

Publication type:

Article

DFT and hirshfeld surface analysis of the structural, vibrational, and electronic properties of noncentrosymmetric quaternary molybdenum oxides RTeMoO6 (R = Cd, Zn, Mg).

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 7, p. 1, doi. 10.1007/s11082-025-08329-3

By:

Qashou, Saleem I.;
Khattari, Z. Y.

Publication type:

Article

Dynamics and vibrational spectroscopy of quasi-one dimensional water wires inside carbon nanotubes of different diameter and chirality.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-14266-8

By:

Ojha, Deepak;
Saalfrank, Peter

Publication type:

Article

Using First-Principles Calculations to Investigate the Effect of Oxidation on Graphene Spectroscopic Properties.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2015, v. 67, n. 2, p. 375, doi. 10.1007/s11837-014-1245-z

By:

Liu, Bo;
Sun, Hongjuan;
Peng, Tongjiang;
Ji, Guangfu

Publication type:

Article

Development of LDA Based Indicator for the Detection of Unbalance and Misalignment at Different Shaft Speeds.

Published in:

Experimental Techniques, 2020, v. 44, n. 2, p. 217, doi. 10.1007/s40799-019-00349-5

By:

Kumar, A.;
Kumar, R.

Publication type:

Article

Vibrational spectroscopic analysis of an amber necklace—a forensic historical study.

Published in:

Analytical & Bioanalytical Chemistry, 2010, v. 397, n. 7, p. 2677, doi. 10.1007/s00216-010-3549-3

By:

Edwards, Howell G. M.

Publication type:

Article

Ordered adsorption of coagulation factor XII on negatively charged polymer surfaces probed by sum frequency generation vibrational spectroscopy.

Published in:

Analytical & Bioanalytical Chemistry, 2007, v. 388, n. 1, p. 65, doi. 10.1007/s00216-006-0999-8

By:

Xiaoyun Chen;
Jie Wang;
Zoltan Paszti;
Fulin Wang;
Schrauben, Joel N.;
Tarabara, Volodymyr V.;
Schmaier, Alvin H.;
Zhan Chen

Publication type:

Article

Vibrational spectroscopy at surfaces and interfaces.

Published in:

2007

By:

Osawa, Masatoshi;
Hasegawa, Takeshi

Publication type:

Editorial

Study of the dynamics of surface molecules by time-resolved sum-frequency generation spectroscopy.

Published in:

Analytical & Bioanalytical Chemistry, 2007, v. 388, n. 1, p. 17, doi. 10.1007/s00216-006-0957-5

By:

Kubota, Jun;
Domen, Kazunari

Publication type:

Article

Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 4, p. 1, doi. 10.1002/prep.202200349

By:

Burton, Mark A.;
Steele, Brad A.;
Crowhurst, Jonathan C.;
Racoveanu, Ana;
Kuo, I‐Feng W.;
Shaw, William L.;
Gee, Richard H.

Publication type:

Article

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100376

By:

Liu, Zhiyu;
Chung, Peter W.

Publication type:

Article

Host–guest inclusion complex of β-cyclodextrin and benzoic acid in water–ethanol solvents: spectroscopic and thermodynamic characterization of complex formation.

Published in:

Journal of Thermal Analysis & Calorimetry, 2020, v. 142, n. 5, p. 2015, doi. 10.1007/s10973-020-09807-4

By:

Usacheva, Tatyana;
Pham, Thi Lan;
Nguyen, Tuan Dung;
Kabirov, Dzhovidon;
Alister, Diana;
Vu, Xuan Minh;
Le, Thi My Hanh;
Sharnin, Valentin;
Giancola, Concetta

Publication type:

Article

Vibrational heat capacity of collagen and collagen–water.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 138, n. 5, p. 3389, doi. 10.1007/s10973-019-08697-5

By:

Pyda, Marek;
Zawada, Patrycja;
Drogon, Agata;
Skotnicki, Marcin;
Cebe, Peggy

Publication type:

Article

On the formation of solid solutions with blödite- and kröhnkite-type structures.

Published in:

Journal of Thermal Analysis & Calorimetry, 2017, v. 130, n. 3, p. 1925, doi. 10.1007/s10973-017-6522-y

By:

Marinova, D.;
Stoyanova, R.;
Stoilova, D.;
Georgiev, M.;
Bancheva, Tsv.

Publication type:

Article

Nanoindentation dependence on cantilever stiffness in suspended and supported MoS2 substrates.

Published in:

Journal of Materials Science, 2025, v. 60, n. 28, p. 11878, doi. 10.1007/s10853-025-11173-1

By:

Dong, Yun;
Lian, Fangming;
Deng, Rong;
Cheng, Hao

Publication type:

Article

Trans-hydrogen bond deuterium isotope effects of A:T base pairs in DNA.

Published in:

Journal of Biomolecular NMR, 2004, v. 29, n. 1, p. 65, doi. 10.1023/B:JNMR.0000019507.95667.3e

By:

Vakonakis, Ioannis;
LiWang, Andy C.

Publication type:

Article

Vibrational spectroscopy of synthetic and natural eumelanin.

Published in:

Polymer International, 2016, v. 65, n. 11, p. 1323, doi. 10.1002/pi.5182

By:

Perna, Giuseppe;
Lasalvia, Maria;
Capozzi, Vito

Publication type:

Article

Understanding surfaces and buried interfaces of polymer materials at the molecular level using sum frequency generation vibrational spectroscopy.

Published in:

Polymer International, 2007, v. 56, n. 5, p. 577, doi. 10.1002/pi.2201

By:

Zhan Chen

Publication type:

Article

Vibrational spectroscopies for biochemical investigation of X-ray exposure effects on SH-SY5Y human neuroblastoma cells.

Published in:

Radiation & Environmental Biophysics, 2023, v. 62, n. 3, p. 289, doi. 10.1007/s00411-023-01035-2

By:

Ricciardi, Valerio;
Lasalvia, Maria;
Perna, Giuseppe;
Portaccio, Marianna;
Delfino, Ines;
Lepore, Maria;
Capozzi, Vito;
Manti, Lorenzo

Publication type:

Article

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review.

Published in:

Molecules, 2022, v. 27, n. 5, p. 1611, doi. 10.3390/molecules27051611

By:

Qian, Wen;
Xue, Xianggui;
Liu, Jian;
Zhang, Chaoyang

Publication type:

Article

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122.

Published in:

Molecules, 2022, v. 27, n. 3, p. 748, doi. 10.3390/molecules27030748

By:

Pietropolli Charmet, Andrea;
Ceselin, Giorgia;
Stoppa, Paolo;
Tasinato, Nicola

Publication type:

Article

The Structural and Optical Properties of 1,2,4-Triazolo[4,3- a ]pyridine-3-amine.

Published in:

Molecules, 2022, v. 27, n. 3, p. 721, doi. 10.3390/molecules27030721

By:

Dymińska, Lucyna;
Hanuza, Jerzy;
Janczak, Jan;
Ptak, Maciej;
Lisiecki, Radosław

Publication type:

Article

Anharmonic Vibrational Frequencies of Water Borane and Associated Molecules.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7348, doi. 10.3390/molecules26237348

By:

Westbrook, Brent R.;
Fortenberry, Ryan C.

Publication type:

Article

Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach.

Published in:

Molecules, 2021, v. 26, n. 22, p. 7027, doi. 10.3390/molecules26227027

By:

Zając, Adam;
Michalski, Jacek;
Ptak, Maciej;
Dymińska, Lucyna;
Kucharska, Alicja Z.;
Zierkiewicz, Wiktor;
Hanuza, Jerzy

Publication type:

Article

Synthesis, Structural and Physicochemical Characterization of a Titanium(IV) Compound with the Hydroxamate Ligand N ,2-Dihydroxybenzamide.

Published in:

Molecules, 2021, v. 26, n. 18, p. 5588, doi. 10.3390/molecules26185588

By:

Passadis, Stamatis S.;
Hadjithoma, Sofia;
Siafarika, Panagiota;
Kalampounias, Angelos G.;
Keramidas, Anastasios D.;
Miras, Haralampos N.;
Kabanos, Themistoklis A.

Publication type:

Article

Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations.

Published in:

Molecules, 2021, v. 26, n. 17, p. 5212, doi. 10.3390/molecules26175212

By:

Grabska, Justyna;
Beć, Krzysztof B.;
Ozaki, Yukihiro;
Huck, Christian W.

Publication type:

Article

Structure and IR Spectra of 3(5)-Aminopyrazoles and UV-Induced Tautomerization in Argon Matrix.

Published in:

Molecules, 2021, v. 26, n. 14, p. 4299, doi. 10.3390/molecules26144299

By:

Secrieru, Alina;
Lopes, Susy;
Cristiano, Maria L. S.;
Fausto, Rui

Publication type:

Article

Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide.

Published in:

Molecules, 2021, v. 26, n. 8, p. 2148, doi. 10.3390/molecules26082148

By:

Hassan, Irtaza;
Ferraro, Federica;
Imhof, Petra

Publication type:

Article

The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study.

Published in:

Molecules, 2021, v. 26, n. 3, p. 626, doi. 10.3390/molecules26030626

By:

Ford, Thomas A.;
Coletti, Cecilia

Publication type:

Article

Vibrational Spectra of Zeolite Y as a Function of Ion Exchange.

Published in:

Molecules, 2021, v. 26, n. 2, p. 342, doi. 10.3390/molecules26020342

By:

Król, Magdalena;
Koleżyński, Andrzej;
Mozgawa, Włodzimierz;
Haines, Julien

Publication type:

Article

DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine.

Published in:

Molecules, 2021, v. 26, n. 1, p. 113, doi. 10.3390/molecules26010113

By:

Zhabanov, Yuriy A.;
Ryzhov, Igor V.;
Kuzmin, Ilya A.;
Eroshin, Alexey V.;
Stuzhin, Pavel A.;
Butman, Mikhail F.;
Koifman, Oscar I.;
Arena, Giuseppe;
Cabral, Benedito José Costa

Publication type:

Article

Substituted 2-Phenacylbenzoxazole Difluoroboranes: Synthesis, Structure and Properties.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5420, doi. 10.3390/molecules25225420

By:

Skotnicka, Agnieszka;
Czeleń, Przemysław;
Aldabbagh, Fawaz

Publication type:

Article

Vibrational Properties and DFT Calculations of Perovskite-Type Methylhydrazinium Manganese Hypophosphite.

Published in:

Molecules, 2020, v. 25, n. 21, p. 5215, doi. 10.3390/molecules25215215

By:

Ciupa-Litwa, Aneta;
Ptak, Maciej;
Kucharska, Edyta;
Hanuza, Jerzy;
Mączka, Mirosław;
Köhler, Jürgen;
Anni, Marco

Publication type:

Article

Establishment of the Qy Absorption Spectrum of Chlorophyll a Extending to Near-Infrared.

Published in:

Molecules, 2020, v. 25, n. 17, p. 3796, doi. 10.3390/molecules25173796

By:

Leiger, Kristjan;
Linnanto, Juha Matti;
Freiberg, Arvi

Publication type:

Article

Far-Off Resonance: Multiwavelength Raman Spectroscopy Probing Amide Bands of Amyloid-β-(37–42) Peptide.

Published in:

Molecules, 2020, v. 25, n. 15, p. 3556, doi. 10.3390/molecules25153556

By:

Talaikis, Martynas;
Strazdaitė, Simona;
Žiaunys, Mantas;
Niaura, Gediminas;
Taddei, Paola;
Di Foggia, Michele

Publication type:

Article

DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II.

Published in:

Molecules, 2019, v. 24, n. 17, p. 3135, doi. 10.3390/molecules24173135

By:

Cao, Jing-Wen;
Chen, Jia-Yi;
Qin, Xiao-Ling;
Zhu, Xu-Liang;
Jiang, Lu;
Gu, Yue;
Yu, Xu-Hao;
Zhang, Peng;
Reva, Igor;
Wang, Xuefeng

Publication type:

Article

Computational Analysis of Exotic Molecular and Atomic Vibrations in Ice XV.

Published in:

Molecules, 2019, v. 24, n. 17, p. 3115, doi. 10.3390/molecules24173115

By:

Qin, Xiao-Ling;
Zhu, Xu-Liang;
Cao, Jing-Wen;
Jiang, Lu;
Gu, Yue;
Wang, Xue-Chun;
Zhang, Peng

Publication type:

Article

Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies.

Published in:

Molecules, 2019, v. 24, n. 14, p. 2645, doi. 10.3390/molecules24142645

By:

Świsłocka, Renata;
Regulska, Ewa;
Karpińska, Joanna;
Świderski, Grzegorz;
Lewandowski, Włodzimierz

Publication type:

Article

Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations.

Published in:

Molecules, 2019, v. 24, n. 7, p. 1326, doi. 10.3390/molecules24071326

By:

Zamzam, Noura;
van Thor, Jasper J.;
Fang, Chong

Publication type:

Article

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems.

Published in:

Molecules, 2014, v. 19, n. 10, p. 15468, doi. 10.3390/molecules191015468

By:

Szefler, Beata;
Diudea, Mircea V.

Publication type:

Article

Crystal Structures, Vibrational Spectra, and Fungicidal Activity of 1,5-Diaryl-3-oxypyrazoles.

Published in:

Molecules, 2014, v. 19, n. 1, p. 1302, doi. 10.3390/molecules19011302

By:

Yi Li;
Yuanyuan Liu;
Yihuang Xiong;
Xiaohui Xiong

Publication type:

Article

Stability Computations for Isomers of La@Cn (n = 72, 74, 76).

Published in:

Molecules, 2012, v. 17, n. 11, p. 13146, doi. 10.3390/molecules171113146

By:

Slanina, Zdenĕk;
Uhlík, Filip;
Shyi-Long Lee;
Adamowicz, Ludwik;
Akasaka, Takeshi;
Nagase, Shigeru

Publication type:

Article

Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound.

Published in:

Molecules, 2011, v. 16, n. 9, p. 7715, doi. 10.3390/molecules16097715

By:

Sahebalzamani, Hajar;
Khaligh, Nina;
Ghammamy, Shahriar;
Farshid6Salimi;
Mehrani, Kheyrollah

Publication type:

Article

Vibrational Spectra Study of the Interactions Between Keggin Heteropolyanions and Amino Acids.

Published in:

Molecules, 2009, v. 14, n. 9, p. 3214, doi. 10.3390/molecules14093214

By:

Bamoharram, Fatemeh F.

Publication type:

Article