Works matching DE "MOLECULAR theory"

Results: 764

Loci Periodic Surface Reconstruction from Crystals.

Published in:

Computer-Aided Design & Applications, 2007, v. 4, n. 1-4, p. 437, doi. 10.1080/16864360.2007.10738563

By:

Yan Wang

Publication type:

Article

Investigation of PBT-AP Interactions in PBT-Based Solid Propellants: A Combined Density Functional Theory and Molecular Dynamics Study.

Published in:

Polymers (20734360), 2025, v. 17, n. 11, p. 1492, doi. 10.3390/polym17111492

By:

Liu, Kun;
Cheng, Xinlu

Publication type:

Article

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms.

Published in:

Materials (1996-1944), 2025, v. 18, n. 11, p. 2498, doi. 10.3390/ma18112498

By:

Alomari, Noor;
Aparicio, Santiago;
Meyer, Paul;
Zeng, Yi;
Cui, Shuang;
Gutiérrez, Alberto;
Atilhan, Mert

Publication type:

Article

A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum–Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr 3 -Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (E)-3,3,3-Tribromo-1-Nitroprop-1-ene

Published in:

Molecules, 2025, v. 30, n. 10, p. 2149, doi. 10.3390/molecules30102149

By:

Zawadzińska-Wrochniak, Karolina;
Kula, Karolina;
Ríos-Gutiérrez, Mar;
Gostyński, Bartłomiej;
Krawczyk, Tomasz;
Jasiński, Radomir

Publication type:

Article

Modulating Reaction Kinetics Using an Electrolytic Method to Achieve Efficient Vehicle Identification Number Reappearance.

Published in:

Micromachines, 2025, v. 16, n. 5, p. 578, doi. 10.3390/mi16050578

By:

Wang, Jintao;
Zhang, Xiaoshun;
Chen, Mengfan;
Zhang, Xihao;
Zhang, Zhongliang;
Liu, Jianguo

Publication type:

Article

Influence of Alcohol-Based Brighteners on the Morphology and Structure of Electroplated Nickel: Experiments and Theoretical Calculations.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 12, p. 7549, doi. 10.1007/s11664-024-11431-z

By:

Wang, Peng;
Li, Yang;
Sun, Qi;
Lu, Yinxiang

Publication type:

Article

Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 68, p. 17024, doi. 10.1002/chem.202102356

By:

Creazzo, Fabrizio;
Luber, Sandra

Publication type:

Article

Density Functional Theory Study of Pd Aggregation on a Pyridine‐Terminated Self‐Assembled Monolayer.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 46, p. 10555, doi. 10.1002/chem.202001242

By:

Yao, Zhen;
Buck, Manfred;
Bühl, Michael

Publication type:

Article

Gold(I)-Catalyzed endo-Selective Intramolecular α-Alkenylation of β-Yne-Furans: Synthesis of Seven-Membered-Ring-Fused Furans and DFT Calculations.

Published in:

Angewandte Chemie, 2013, v. 125, n. 52, p. 14407, doi. 10.1002/ange.201306965

By:

Dong, Zhe;
Liu, Cheng ‐ Hang;
Wang, Yi;
Lin, Mu;
Yu, Zhi ‐ Xiang

Publication type:

Article

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism.

Published in:

Angewandte Chemie, 2013, v. 125, n. 26, p. 6761, doi. 10.1002/ange.201301938

By:

Marom, Noa;
DiStasio, Robert A.;
Atalla, Viktor;
Levchenko, Sergey;
Reilly, Anthony M.;
Chelikowsky, James R.;
Leiserowitz, Leslie;
Tkatchenko, Alexandre

Publication type:

Article

Counting infinitely by oritatami co-transcriptional folding.

Published in:

Natural Computing, 2021, v. 20, n. 2, p. 329, doi. 10.1007/s11047-021-09842-6

By:

Maruyama, Kohei;
Seki, Shinnosuke

Publication type:

Article

Electrical and optical properties of single-crystalline SnO $$_2$$ nanowires: experiment and theory.

Published in:

Journal of Materials Science: Materials in Electronics, 2017, v. 28, n. 17, p. 13070, doi. 10.1007/s10854-017-7139-4

By:

Wang, Haibin;
Zhu, Ke;
Xie, Zhaoyang

Publication type:

Article

Cellulose and the role of hydrogen bonds: not in charge of everything.

Published in:

Cellulose, 2022, v. 29, n. 1, p. 1, doi. 10.1007/s10570-021-04325-4

By:

Wohlert, Malin;
Benselfelt, Tobias;
Wågberg, Lars;
Furó, István;
Berglund, Lars A.;
Wohlert, Jakob

Publication type:

Article

Study on transport of molecules in gel by surface-enhanced Raman spectroscopy.

Published in:

Cellulose, 2021, v. 28, n. 17, p. 10803, doi. 10.1007/s10570-021-04249-z

By:

Kumar, Samir;
Taneichi, Taiga;
Fukuoka, Takao;
Namura, Kyoko;
Suzuki, Motofumi

Publication type:

Article

Estimation of most effected cycles and busiest network route based on complexity function of graph in fuzzy environment.

Published in:

Artificial Intelligence Review, 2022, v. 55, n. 6, p. 4557, doi. 10.1007/s10462-021-10111-2

By:

Poulik, Soumitra;
Ghorai, Ganesh

Publication type:

Article

Numerical investigation of microscale dynamic contact angles of the CO2–water–silica system using coarse-grained molecular approach.

Published in:

Computational Mechanics, 2020, v. 66, n. 3, p. 707, doi. 10.1007/s00466-020-01873-7

By:

Huang, Pengyu;
Shen, Luming;
Gan, Yixiang;
Maggi, Federico;
El-Zein, Abbas

Publication type:

Article

Molecular transfer in turbulent flows.

Published in:

Fluid Dynamics, 2007, v. 42, n. 2, p. 190, doi. 10.1134/S0015462807020056

By:

Krasitskii, V.;
Frost, V.

Publication type:

Article

Zur Modellierung komplexer partikelbeladener Strömungen mit der kinetischen Theorie granularer Medien.

Published in:

ZAMM -- Journal of Applied Mathematics & Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 2001, v. 81, p. 539, doi. 10.1002/zamm.20010811548

By:

Indenbirken, M.;
Strauss, K.

Publication type:

Article

Responses of Spacing Indices for Relative Yield Based on the Reciprocal Competition-Density Effect.

Published in:

Forest Science, 2017, v. 63, n. 5, p. 485, doi. 10.5849/FS-2016-028

By:

Kai Moriguchi;
Tatsuhito Ueki;
Masashi Saito

Publication type:

Article

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiOx doped monatomic γ‐graphyne.

Published in:

International Journal of Energy Research, 2022, v. 46, n. 12, p. 17654, doi. 10.1002/er.8339

By:

Shuai, Yong;
Rafique, Muhammad;
Osama, Rasool Akhtar Alias;
Guene Lougou, Bachiruo

Publication type:

Article

Benchmarking docking, density functional theory and molecular dynamics studies to assess the aldose reductase inhibitory potential of Trigonella foenum-graecum compounds for managing diabetes-associated complications.

Published in:

Pharmacia (0428-0296), 2024, v. 71, n. 1, p. 1, doi. 10.3897/pharmacia.71.e118949

By:

Albratty, Mohammed;
Thangavel, Neelaveni;
Chandrasekaran, Balakumar;
Meraya, Abdulkarim M.;
Alhazmi, Hassan Ahmad;
Muthumanickam, Sankar;
Boomi, Pandi;
Bhagavan, Natarajan Boopala;
Saleh, Safaa F.

Publication type:

Article

一种基于现代夯土材料黏聚力的孔隙率测算方法.

Published in:

Journal of Beijing University of Civil Engineering & Architecture, 2024, v. 40, n. 5, p. 19, doi. 10.19740/j.2096-9872.2024.05.03

By:

梁智鹏;
于沈尉;
蒋蔚

Publication type:

Article

Rotational Spectroscopy as a Tool to Characterize Sweet Taste: The Study of Dulcin.

Published in:

ChemistryOpen, 2024, v. 13, n. 11, p. 1, doi. 10.1002/open.202400159

By:

Juarez, Gabriela;
Alonso, Elena R.;
Aguado, Raúl;
León, Iker

Publication type:

Article

Investigation of Appropriate Collector Selection for Hematite Removal from Pyrolusite and the Adsorption Mechanism on the Crystal Surface.

Published in:

Minerals (2075-163X), 2024, v. 14, n. 12, p. 1300, doi. 10.3390/min14121300

By:

Shi, Yuhang;
Nan, Nan;
Song, Baoxu;
Ma, Fangyuan;
Han, Jiquan;
Huang, Enming;
Wang, Shuai;
Yang, Guang;
Zhou, Lan

Publication type:

Article

F1-ATPase Rotary Mechanism: Interpreting Results of Diverse Experimental Modes With an Elastic Coupling Theory.

Published in:

Frontiers in Microbiology, 2022, v. 13, p. 1, doi. 10.3389/fmicb.2022.861855

By:

Volkán-Kacsó, Sándor;
Marcus, Rudolph A.

Publication type:

Article

Density functional theory and molecular docking study to lutein molecule for COVID-19 protease inhibitors.

Published in:

Applied Nanoscience, 2023, v. 13, n. 8, p. 5477, doi. 10.1007/s13204-022-02735-9

By:

Kafi, Dhaidan Khalaf;
Ayyash, Adil N.

Publication type:

Article

L-reduction computation revisited.

Published in:

Acta Informatica, 2022, v. 59, n. 4, p. 409, doi. 10.1007/s00236-022-00418-0

By:

Fujioka, Kaoru;
Okubo, Fumiya;
Yokomori, Takashi

Publication type:

Article

Low-temperature water-gas shift reaction over Mn-promoted Cu/Al2O3 catalysts.

Published in:

Catalysis Letters, 2006, v. 112, n. 3/4, p. 139, doi. 10.1007/s10562-006-0193-9

By:

Yeragi, Dinesh C.;
Pradhan, Narayan C.;
Dalai, Ajay K.

Publication type:

Article

Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen.

Published in:

Molecular Informatics, 2023, v. 42, n. 2, p. 1, doi. 10.1002/minf.202200175

By:

Polyakov, Igor V.;
Nemukhin, Alexander V.;
Domratcheva, Tatiana M.;
Kulakova, Anna M.;
Grigorenko, Bella L.

Publication type:

Article

Optically induced circular and axial birefringence and dichroism in chiral liquids.

Published in:

Molecular Physics, 1998, v. 94, n. 5, p. 789, doi. 10.1080/00268979809482371

By:

Wozniak, S.

Publication type:

Article

John A. Pople Special Issue.

Published in:: Molecular Physics, 1997, v. 92, n. 3, p. 337, doi. 10.1080/00268979709482103
Publication type:: Article

RESEARCH NOTE Simulation and model testing of size asymmetric non-additive hard spheres.

Published in:

Molecular Physics, 1997, v. 91, n. 2, p. 371, doi. 10.1080/002689797171652

By:

Hamad, Esam Z.

Publication type:

Article

RESEARCH NOTE The mean density approximation for hard sphere Yukawa systems.

Published in:

Molecular Physics, 1997, v. 91, n. 2, p. 377, doi. 10.1080/002689797171661

By:

Mclaughlin, I. L.

Publication type:

Article

FIFTEENTH COLLOQUIUM ON HIGH RESOLUTION MOLECULAR SPECTROSCOPY.

Published in:: Molecular Physics, 1997, v. 91, n. 1, p. 1, doi. 10.1080/002689797171689
Publication type:: Article

RESEARCH NOTE Radial distribution functions of hard sphere mixtures.

Published in:

Molecular Physics, 1997, v. 91, n. 1, p. 161, doi. 10.1080/002689797171850

By:

Boublik, Tomas

Publication type:

Article

A new classical method for dynamical calculation in molecular systems.

Published in:

Molecular Physics, 1997, v. 90, n. 4, p. 599, doi. 10.1080/002689797172327

By:

Doslic, Nada;
Bosanac, S. Danko

Publication type:

Article

Monte Carlo simulations of acetonitrile with an anisotropic polarizable molecular model.

Published in:

Molecular Physics, 1997, v. 90, n. 4, p. 593, doi. 10.1080/002689797172318

By:

Hloucha, M.;
Deiters, U. K.

Publication type:

Article

Investigation of Precise Molecular Mechanistic Action of Tobacco-Associated Carcinogen 'NNK' Induced Carcinogenesis: A System Biology Approach.

Published in:

Genes, 2019, v. 10, n. 8, p. 564, doi. 10.3390/genes10080564

By:

Anukriti;
Dhasmana, Anupam;
Uniyal, Swati;
Somvanshi, Pallavi;
Bhardwaj, Uma;
Gupta, Meenu;
Haque, Shafiul;
Lohani, Mohtashim;
Kumar, Dhruv;
Ruokolainen, Janne;
Kesari, Kavindra Kumar

Publication type:

Article

PROPELER „MOBIUS“.

Published in:

Military Technical Courier / Vojnotehnicki Glasnik, 2014, v. 62, n. 2, p. 27, doi. 10.5937/vojtehg62-4812

By:

Grečihin, Leonid Ivanovič;
Gušćin, A. L.;
Naruševič, A. A.

Publication type:

Article

An Experimental and Computational Study of Zeolitic Imidazolate Framework (ZIF-8) Synthesis Modulated with Sodium Chloride and Its Interaction with CO2.

Published in:

Bulletin of Chemical Reaction Engineering & Catalysis, 2023, v. 18, n. 3, p. 521, doi. 10.9767/bcrec.20033

By:

Priandani, Lita;
Aliefa, Amarilis;
Arjasa, Oka Pradipta;
Pambudi, Fajar Inggit

Publication type:

Article

Two healing lengths in a two-band GL-model with quadratic terms: Numerical results.

Published in:

Modern Physics Letters B, 2018, v. 32, n. 15, p. N.PAG, doi. 10.1142/S0217984918501567

By:

Macias-Medri, A. E.;
Rodríguez-Núñez, J. J.

Publication type:

Article

Investigating magnetic properties of amorphous alloy by molecular dynamics and DFT calculations.

Published in:

Modern Physics Letters B, 2017, v. 31, n. 9, p. -1, doi. 10.1142/S0217984917500944

By:

Mardani, R.;
Kazerani, M. R.;
Shahmirzaee, H.

Publication type:

Article

Effects of Ga content on the stability of Fe- X ( X = 6.25, 12.5, 18.75, 25 at.% Ga) alloys from first-principles calculations.

Published in:

Modern Physics Letters B, 2017, v. 31, n. 9, p. -1, doi. 10.1142/S0217984917500981

By:

Yan, Xiang-Hong;
Lin, Ya-Ning

Publication type:

Article

COLLECTIVE MOTION IN NUCLEAR COLLISIONS AND SUPERNOVA EXPLOSIONS.

Published in:

International Journal of Modern Physics E: Nuclear Physics, 2005, v. 14, n. 1, p. 129, doi. 10.1142/S0218301305002850

By:

BAUER, WOLFGANG;
STROTHER, TERRANCE

Publication type:

Article

Computer Simulation in Lignocellulosic Biomass Conversion Processes: A Review.

Published in:

BioResources, 2022, v. 17, n. 4, p. 1, doi. 10.15376/biores.17.4.Kong

By:

Yi Kong;
Shiyu Fu

Publication type:

Article

Reply to comment: Controls on turnover of marine dissolved organic matter—testing the null hypothesis of purely concentration‐driven uptake.

Published in:

Limnology & Oceanography, 2022, v. 67, n. 3, p. 680, doi. 10.1002/lno.12026

By:

Shen, Yuan;
Benner, Ronald

Publication type:

Article

Structural, Electronic, Magnetic and Optical Investigations of Half-Heusler Compounds YZSb (Z = Cr, Mn): FP-LAPW Method.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 3, p. 879, doi. 10.1007/s10948-017-4266-3

By:

Mehmood, Nasir;
Ahmad, Rashid

Publication type:

Article

Electronic and Magnetic Properties of MnAu Superlattices.

Published in:

Journal of Superconductivity & Novel Magnetism, 2014, v. 27, n. 5, p. 1335, doi. 10.1007/s10948-013-2455-2

By:

Masrour, R.;
Bahmad, L.;
Hlil, E.;
Hamedoun, M.;
Benyoussef, A.

Publication type:

Article

Development of a Kinetic Model for Ti‐Bearing Steel‐Slag Reaction.

Published in:

Steel Research International, 2023, v. 94, n. 8, p. 1, doi. 10.1002/srin.202200932

By:

Zhao, Maoguo;
Liu, Hao;
Wang, Xufeng;
Chen, Gujun;
Wang, Qiangqiang;
Zhang, Xubin;
Wang, Qian;
He, Shengping

Publication type:

Article

Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 735, doi. 10.1002/jcc.20840

By:

Imamura, Yutaka;
Kiryu, Hiroyoshi;
Nakai, Hiromi

Publication type:

Article