Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 1

Results: 108

First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy application.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27342

By:

Behera, Debidatta;
Boudjelal, M.;
Batouche, M.;
Seddik, T.;
Hemidi, Dj.;
Mukherjee, Sanat Kumar

Publication type:

Article

Structural connectivity of 18‐Crown‐6/H+/L‐tryptophan noncovalent complexes in gas phase and in solution: Delineating host–guest–solvent interactions in solution from gas phase structures.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27337

By:

Oh, Young‐Ho;
Oh, Han Bin;
Lee, Sungyul

Publication type:

Article

The minimal chemical tree for the difference between geometric–arithmetic and Randić indices.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27336

By:

Mondal, Sourav;
Das, Kinkar Chandra;
Huh, Da‐yeon

Publication type:

Article

Binding interactions of EDCs to human estrogen‐related receptor gamma deciphered by multiple molecular dynamics and energy calculations.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27333

By:

Yang, Jiawen;
Chen, Lin;
Huang, Xu;
Zhao, Bing;
Wang, Ruige

Publication type:

Article

1H,4H‐1,4‐diborabuckminsterfullerene with pyridine molecules and ytterbium endo‐atom.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27332

By:

Semenov, Sergey G.;
Bedrina, Marina E.;
Klemeshev, Vladimir A.

Publication type:

Article

Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27331

By:

Al‐Kwradi, Mubarak;
Altarawneh, Mohammednoor

Publication type:

Article

The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27329

By:

Wang, Xiao;
Zhang, Hongyu;
Yu, Wen

Publication type:

Article

DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5‐d]pyridazine based energetic materials.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27328

By:

Shengnan, Yao;
Shaochuan, Bai;
Xinghui, Jin;
Jianhua, Zhou;
Bingcheng, Hu

Publication type:

Article

Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27327

By:

Yang, Jiaxi;
Gao, Dan;
Pan, Yong;
Cao, Yuanyuan;
Zhang, Heng;
Chen, Yating

Publication type:

Article

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27326

By:

Abul Kalaam, A. R.;
Berin Greeni, A.

Publication type:

Article

The nature of the NO bond in amine oxides.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27325

By:

Martins, Danilo Eduardo;
Galembeck, Sérgio E.

Publication type:

Article

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, "structure breaking" phenomenon and hydrogen bond properties.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27324

By:

Hidayat, Yuniawan;
Prasetyo, Niko;
Pranowo, Harno Dwi

Publication type:

Article

Stereochemical and NMR computational study of some natural dimeric bisindole alkaloids.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27323

By:

Grigoriev, Dmitry A.;
Semenov, Valentin A.;
Angenot, Luc;
Krivdin, Leonid B.

Publication type:

Article

On distance dependent entropy measures of poly propylene imine and zinc porphyrin dendrimers.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27322

By:

Wei, Jiao;
Fahad, Asfand;
Raza, Ali;
Shabir, Priya;
Alameri, Abdu

Publication type:

Article

Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO2N for photocatalytic water splitting.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27321

By:

Qu, He;
Yang, Shuyuan;
Zhou, Xin

Publication type:

Article

Theoretical study on initial decomposition paths of energetic materials featuring RDX ring.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27320

By:

Shang, Fangjian;
Shi, Yanlin;
Wang, Caifeng;
Liu, Huaxin;
Lv, Meiheng

Publication type:

Article

Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27319

By:

Wang, Chun;
Kang, Lihua

Publication type:

Article

Metallic mono‐layered C4N as a potential anode material for Na‐ion batteries: A first‐principles investigation.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27318

By:

Wu, Han;
Zhang, Nini;
Zhang, Yafei;
Ren, Juan;
Huo, Jinrong

Publication type:

Article

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27317

By:

Pant, Divya;
Sitha, Sanyasi

Publication type:

Article

Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27316

By:

Sitha, Sanyasi

Publication type:

Article

Structural evolution and electronic properties of cerium doped germanium anionic nanocluster CeGen− (n = 5–17): Theoretical investigation.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27315

By:

Hao, Chenliang;
Dong, Caixia;
Yang, Zhaofeng

Publication type:

Article

QSAR studies of quinoline alkaloids camptothecin derivatives for prediction anticancer activity using linear and nonlinear methods.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27314

By:

Mohebbi, Shahaboddin;
Shafiei, Fatemeh;
Momeni Isfahani, Tahereh;
Ahmadi Sabegh, Mehdi

Publication type:

Article

Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27313

By:

Zha, Peng;
Jiang, Shuaijie;
Wang, Pengcheng

Publication type:

Article

Effects of modifications of the heteroatoms on fine‐tuning the photophysical proprieties of A‐π‐D‐π‐A small molecules for photovoltaic applications.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27312

By:

Chebil, Samaher;
Almoneef, M.;
Chemek, Mourad;
Mbarek, Mohamed;
Alimi, Kamel

Publication type:

Article

Modeling of the oxygen defect formation in YCrO3.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27311

By:

Gnidenko, Anton;
Chigrin, Pavel

Publication type:

Article

Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27310

By:

Abirami, S. Jeyamangala;
Raj, S. Angelin Kavitha;
Siddiqui, Muhammad Kamran;
Zia, Tariq Javed

Publication type:

Article

Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27309

By:

Mohamed, Abdelhay Salah;
Ahmad, Hijaz

Publication type:

Article

Tackling the activity and selectivity challenges of electrocatalysts toward the CO2RR via biatom catalysts on the 2D extended phthalocyanines.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27308

By:

Wang, Junyou;
Wu, Manhong;
Zhao, Bin;
Wan, Rui;
Li, Zhongyao

Publication type:

Article

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag2TiGa and Ag2VGa with ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27307

By:

Elkoua, I. Ait;
Masrour, R.

Publication type:

Article

Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27306

By:

Chen, Nan;
Ding, Wangyang;
Tang, Xudong;
Li, Yongsheng;
Su, Zihan;
Mo, Fenglai;
Hu, Xiaolong;
Wan, Lingyu

Publication type:

Article

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27305

By:

Mahboob, Abid;
Waheed Rasheed, Muhammad;
Hanif, Iqra;
Siddique, Imran

Publication type:

Article

Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27304

By:

Adhaduk, Krishna;
Yadav, Sunil;
Kumar, Deepak

Publication type:

Article

A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27303

By:

Ravichandran, Lalitha

Publication type:

Article

First‐principles study on the effect of arsenic impurity on oxidation of pyrite surfaces.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27302

By:

Fu, Minsheng;
Li, Caiyun;
Chen, Linxiong;
Xu, Jiang;
Chai, Dong;
Zhang, Junjie;
Li, Yuqiong

Publication type:

Article

Study of drug structures using topological descriptors and multi‐criteria decision making.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27301

By:

Zhang, Chuanhong;
Sui, Ruiqing;
Kanwal, Salma;
Tawfiq, Ferdous M.;
Farooq, Yasmeen;
Aslam, Adnan

Publication type:

Article

Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27300

By:

Zhang, Huiqin;
Sun, Yi;
Wang, Ziyu;
Liu, Yujie;
Chen, Anjie;
Yang, Guang;
Yao, Xiaojing

Publication type:

Article

Quantum chemical calculation, topological analysis, biological evaluation and molecular docking of allo‐ocimenol against breast cancer.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27299

By:

Chandran, Kaliraj;
Zochedh, Azar;
Sukumaran, Sureba;
Sultan, Asath Bahadur;
Kathiresan, Thandavarayan

Publication type:

Article

Theoretical investigation on the reaction mechanisms of O2‐initiated gas‐phase oxidation of lignin model compounds.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27298

By:

Dong, Shuqi;
Zhang, Hui;
Du, Xia;
Yao, Tingyu;
Shang, Yan;
Jing, Liquan;
Hu, Jinguang

Publication type:

Article

Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27297

By:

Masliy, Alexey N.;
Akhmetov, Ildar G.;
Kuznetsov, Andrey M.;
Davletbaeva, Ilsiya M.

Publication type:

Article

A simultaneous eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together II.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27296

By:

Xavier, F. George D.

Publication type:

Article

On physical analysis of entropy measures for sodium oxide via statistical models.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27295

By:

Zhen, Wang;
Hussain, Mazhar;
Kamran Siddiqui, Muhammad;
Javed, Sana;
Khalid, Sadia;
Amin, Naima

Publication type:

Article

Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27294

By:

Ali, Basit;
Saad H.‐E., M. Musa;
Ali, Malak Azmat;
Alothman, Asma A.;
Mushab, Mohammed;
Wadood, Fazal;
Ali, Jawad;
Hussain, Sajjad

Publication type:

Article

An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27293

By:

Erum, Nazia;
Ahmad, Zubair;
Okla, Mohammad K.

Publication type:

Article

Some novel neighborhood degree sum‐based versus degree‐based topological indices in QSPR analysis of alkanes from n‐butane to nonanes.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27292

By:

Chamua, Monjit;
Buragohain, Jibonjyoti;
Bharali, A.

Publication type:

Article

A closer look to the bispericyclic transition structure leading to 4 + 2 and 2 + 4 cycloadducts in the endo dimerization of cyclopentadiene.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27291

By:

Sánchez‐Márquez, Jesús;
Morales‐Bayuelo, Alejandro

Publication type:

Article

Modulating the thermoelectric transport properties of the novel material Er2Te3 via strain.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27290

By:

Xia, Yuhong;
Yang, Zhenqing;
Zhou, Lulu;
Shao, Changjin

Publication type:

Article

Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27289

By:

Cheng, Yan;
Shi, Shunping;
Song, Yong;
Liu, Bingxin;
Yao, Chunyu;
Jiang, Jing;
Li, Yong;
Chen, Deliang

Publication type:

Article

Lowest electronic states of neutral and ionic LiN.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27288

By:

Mohammadi, Mohsen Doust;
Bhaskaran, Renjith;
Abdullah, Hewa Y.;
Abdallah, Hassan H.;
Biskos, George;
Bhowmick, Somnath

Publication type:

Article

Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27287

By:

Varandas, A. J. C.

Publication type:

Article

Eigensolutions, virial theorem and molecular study of nonrelativistic Krazer‐Fues potential.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27286

By:

Onate, Clement A.;
Okon, Ituen B.;
Omugbe, Ekwevugbe;
Onyeaju, M. C.;
Owolabi, J. A.;
Emeje, K. O.;
Eyube, Edwin Samson;
Obasuyi, A. R.;
William, Eddy S.

Publication type:

Article