Works about MOLECULAR force constants

Results: 851

Study of the Transition State of SnO2 Cluster with NO2 Gas Molecule via Density Functional Theory.

Published in:

International Journal of Nanoscience, 2022, v. 21, n. 1, p. 1, doi. 10.1142/S0219581X22500065

By:

Jafer, Nabaa F.;
Hussein, Mohammed T.

Publication type:

Article

Modeling the Physical Properties of ZnO Nanoparticles with Selective Hydrogen Using DFT.

Published in:

International Journal of Nanoscience, 2021, v. 20, n. 1, p. N.PAG, doi. 10.1142/S0219581X21500113

By:

Al-Rawi, Bilal K.;
Aljanabi, Safaa M. H.

Publication type:

Article

Phase Separation in AgCu and AgNi Core-Shell Icosahedral Nanoparticles: A Harmonic Thermodynamics Study.

Published in:

Particle & Particle Systems Characterization, 2018, v. 35, n. 5, p. 1, doi. 10.1002/ppsc.201700425

By:

Bonventre, Daniele;
Panizon, Emanuele;
Ferrando, Riccardo

Publication type:

Article

Stickiness of the Hydrogen Bond.

Published in:

Annalen der Physik, 2018, v. 530, n. 9, p. 1, doi. 10.1002/andp.201800162

By:

Fernández, Ariel

Publication type:

Article

Asymptotic Finite-Time Ruin Probabilities for a Bidimensional Delay-Claim Risk Model with Subexponential Claims.

Published in:

Methodology & Computing in Applied Probability, 2022, v. 24, n. 4, p. 2265, doi. 10.1007/s11009-021-09921-2

By:

Lu, Dawei;
Yuan, Meng

Publication type:

Article

In situ measurements of bioluminescence response of Gonyaulax spinifera to various mechanical stimuli.

Published in:

Aquatic Ecology, 2021, v. 55, n. 2, p. 437, doi. 10.1007/s10452-021-09836-7

By:

Vishal, C. R.;
Parvathi, A.;
Anil, P.;
Mohammed Iqbal, P. M.;
Muraleedharan, K. R.;
Abdul Azeez, S.;
Furtado, Camey M.

Publication type:

Article

Neuromechanical adjustments when walking with an aiding or hindering horizontal force.

Published in:

2020

By:

Dewolf, A. H.;
Ivanenko, Y. P.;
Mesquita, R. M.;
Lacquaniti, F.;
Willems, P. A.

Publication type:

journal article

On a Class of Planar Geometrical Curves with Constant Reaction Forces Acting on Particles Moving Along Them.

Published in:

Journal of Mathematical Sciences, 2021, v. 257, n. 1, p. 27, doi. 10.1007/s10958-021-05466-4

By:

Gladkov, S. O.;
Bogdanova, S. B.

Publication type:

Article

The Case of Integrable Systems with Dissipation on the Tangent Bundle of a Multidimensional Sphere.

Published in:

Journal of Mathematical Sciences, 2018, v. 228, n. 6, p. 723, doi. 10.1007/s10958-017-3649-0

By:

Shamolin, M.

Publication type:

Article

Integrable Cases in the Dynamics of a Multi-Dimensional Rigid Body in a Nonconservative Field in the Presence of a Tracking Force.

Published in:

Journal of Mathematical Sciences, 2016, v. 214, n. 6, p. 865, doi. 10.1007/s10958-016-2816-z

By:

Shamolin, M.

Publication type:

Article

Predicting the adsorption of n-perfluorohexane (n-C6F14) on BAM-P109 activated carbon using an ab initio force field.

Published in:

Adsorption Science & Technology, 2016, v. 34, n. 1, p. 110, doi. 10.1177/0263617415619532

By:

Fenglei Cao;
Zhifeng Jing;
Huai Sun

Publication type:

Article

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields.

Published in:

Adsorption Science & Technology, 2016, v. 34, n. 1, p. 64, doi. 10.1177/0263617415619528

By:

Herdes, Carmelo;
Forte, Esther;
Jackson, George;
Müller, Erich A.

Publication type:

Article

基于对决深度 Q 网络的机器人自适应 PID 恒力跟踪研究.

Published in:

Machine Tool & Hydraulics, 2024, v. 52, n. 15, p. 50, doi. 10.3969/j.issn.1001-3881.2024.15.008

By:

杜亮;
梅雪川

Publication type:

Article

On the motion of a gyro in the presence of a Newtonian force field and applied moments.

Published in:

Mathematics & Mechanics of Solids, 2018, v. 23, n. 9, p. 1263, doi. 10.1177/1081286517716734

By:

Amer, T. S.;
Abady, I. M.

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

INSIGHT INTO APPLICATION OF MACHINE LEARNING IN NATURAL PRODUCTS CHEMINFORMATICS.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, p. 1

By:

MOSHAWIH, Said;
Hui Poh GOH;
KIFLI, Nurolaini;
KOTRA, Vijay;
Long Chiau MING

Publication type:

Article

MOLECULAR DYNAMICS SIMULATIONS OF THE PROLINE AND HYDROXYPROLINE OF COLLAGEN.

Published in:

Multidiszciplináris Tudományok, 2024, v. 14, n. 1, p. 71, doi. 10.35925/j.multi.2024.1.7

By:

Alkanakri, Nesreen;
Owen, Michael C.

Publication type:

Article

Growth modulation of angular deformities with a novel constant force implant concept-preclinical results.

Published in:

Journal of Children's Orthopaedics (British Editorial Society of Bone & Joint Surgery), 2021, v. 15, n. 2, p. 137, doi. 10.1302/1863-2548.15.200218

By:

Buschbaum, Jan;
Freitag, Linda;
Slongo, Theodor F.;
Zeiter, Stephan;
Schütz, Michael;
Windolf, Markus

Publication type:

Article

Interlayer interaction and Davydov splitting in antiferromagnetic few-layer NiPS3.

Published in:

NPJ Quantum Materials, 2025, v. 10, n. 1, p. 1, doi. 10.1038/s41535-025-00788-x

By:

Nguyen, Manh Hong;
Park, Giung;
Park, Je-Geun;
Cheong, Hyeonsik

Publication type:

Article

Study IR- Raman Spectra properties of Aluminium Phosphide Diamondoids Nanostructures via DFT.

Published in:

Al-Mustansiriyah Journal of Science, 2022, v. 33, n. 4, p. 131, doi. 10.23851/mjs.v33i4.1182

By:

Fayyadh, Hamid A.;
Kafi, Dhaidan Kh.;
Darweesh, Ahmad Aziz

Publication type:

Article

EVALUATION OF SIZE AND BOUNDARY EFFECTS IN SIMPLE SHEAR TESTS WITH DISTINCT ELEMENT MODELING.

Published in:

Journal of GeoEngineering, 2016, v. 11, n. 3, p. 133, doi. 10.6310/jog.2016.11(3).3

By:

Wen-Jong Chang;
Phantachang, Thitibhorn;
Wai-Man Ieong

Publication type:

Article

New Closed-Form Solution for Quadratic Damped and Forced Nonlinear Oscillator with Position-Dependent Mass: Application in Grafted Skin Modeling.

Published in:

Mathematics (2227-7390), 2022, v. 10, n. 15, p. 2706, doi. 10.3390/math10152706

By:

Cveticanin, Livija;
Herisanu, Nicolae;
Ninkov, Ivona;
Jovanovic, Mladen

Publication type:

Article

Nuevo código de puntuación de Gimnasia Artística Femenina Federación Internacional de Gimnasia Ciclo Olímpico 2022-2024.

Published in:

Revista Ciencias de la Actividad Física UCM, 2021, v. 22, n. 1, p. 1, doi. 10.29035/rcaf.22.1.4

By:

Perelman Barry, Claudia Marcela

Publication type:

Article

A study on the reaction mechanism of microwave pyrolysis of oily sludge by products analysis and ReaxFF MD simulation.

Published in:

Environmental Technology, 2022, v. 43, n. 13, p. 2002, doi. 10.1080/09593330.2020.1864479

By:

Wen, Yanjun;
Li, Wenxuan;
Xie, Yingshen;
Qin, Zhiwen;
Gu, Meixia;
Wang, Tianli;
Hou, Yingfei

Publication type:

Article

"I am a father": Experiences of Fatherhood in Diaries of Fathers from the Warsaw Ghetto.

Published in:

Holocaust & Genocide Studies, 2024, v. 38, n. 3, p. 291, doi. 10.1093/hgs/dcae047

By:

Malka, Tehila Darmon

Publication type:

Article

Effect of the arc-surfaced dampers on the collapse probability induced by pulse-like earthquakes.

Published in:

European Journal of Environmental & Civil Engineering, 2022, v. 26, n. 12, p. 5653, doi. 10.1080/19648189.2021.1915880

By:

Balzadeh, Sara;
Waezi, Zakariya

Publication type:

Article

A Bond-order Theory on the Phonon Scattering by Vacancies in Two-dimensional Materials.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep05085

By:

Guofeng Xie;
Yulu Shen;
Xiaolin Wei;
Liwen Yang;
Huaping Xiao;
Jianxin Zhong;
Gang Zhang

Publication type:

Article

Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-πInteractions.

Published in:

Scientific Reports, 2013, p. 1, doi. 10.1038/srep03436

By:

Guosheng Shi;
Jian Liu;
Chunlei Wang;
Yusong Tu;
Jun Hu;
Haiping Fang

Publication type:

Article

Effect of d-f Exchange Interaction on the Optical Properties of Fe/Gd2O3 Nanostructure in the Infrared Spectral Range.

Published in:

Journal of Nano- & Electronic Physics, 2024, v. 16, n. 6, p. 1, doi. 10.21272/jnep.16(6).06026

By:

Kasumov, A. M.;
Yukhymchuk, V. O.;
Korotkov, K. A.;
Fedorenko, O. A.;
Dmitriev, A. I.;
Karavaeva, V. M.;
Shkurdoda, Yu. O.;
Ievtushenko, A. I.

Publication type:

Article

Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties.

Published in:

Journal of Nano- & Electronic Physics, 2013, v. 5, n. 1, p. 01013-1

By:

Arab, B.;
Shokuhfar, A.

Publication type:

Article

Molecular docking and molecular dynamics studies of Glu‐Glu‐Arg, Glu‐Pro‐Arg, and Pro‐Arg‐Pro tripeptides to reveal their anticancer and antiviral potentials.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 9, p. 1021, doi. 10.1002/jccs.202400023

By:

Yilmaz, Gozde;
Celik, Sefa;
Erbolukbas Ozel, Aysen;
Akyuz, Sevim

Publication type:

Article

2‐Hydroxy‐5‐nitropyridine and 5‐nitro‐2‐pyridone: Tautomerism, infrared, Raman, and NMR spectral interpretations, normal coordinate analysis, and DFT calculations.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 10, p. 1863, doi. 10.1002/jccs.202100064

By:

Mohamed, Tarek A.;
Shaaban, Ibrahim A.;
Soliman, Usama A.;
Zoghaib, Wajdi M.

Publication type:

Article

Stabilization of novel N‐heterocyclic germylenes: A computational perspective.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 2, p. 274, doi. 10.1002/jccs.202000296

By:

Zhao, Kangping;
Zhang, Yannan;
Ma, Yuan;
Jin, Zhimei;
Sheykhahmad, Fatima Rashid

Publication type:

Article

Kinetic Energy Partition Method for Competing Modes.

Published in:

Journal of the Chinese Chemical Society, 2014, v. 61, n. 11, p. 1205, doi. 10.1002/jccs.201400008

By:

Mineo, Hirobumi;
Chao, Sheng D.

Publication type:

Article

Breather-impurity interactions and modulational instability in a quantum 2D Klein–Gordon chain.

Published in:

European Physical Journal B: Condensed Matter, 2022, v. 95, n. 5, p. 1, doi. 10.1140/epjb/s10051-022-00337-6

By:

Ribama, R. Abouem A.;
Djoufack, Z. I.;
Nguenang, J. P.

Publication type:

Article

Empirical optimization of molecular simulation force fields by Bayesian inference.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 12, p. 1, doi. 10.1140/epjb/s10051-021-00234-4

By:

Köfinger, Jürgen;
Hummer, Gerhard

Publication type:

Article

Simulation of the Brownian motion of the domain wall in a nonlinear force field of nanowires.

Published in:

European Physical Journal B: Condensed Matter, 2015, v. 88, n. 2, p. 1, doi. 10.1140/epjb/e2014-50334-7

By:

Ivanov, Anatoly A.;
Orlov, Vitaly A.

Publication type:

Article

Load aliasing—A new additional test concept for effective control of nonhomogeneous high‐frequency behavior in linear multistep methods.

Published in:

International Journal for Numerical Methods in Engineering, 2022, v. 123, n. 12, p. 2705, doi. 10.1002/nme.6956

By:

Maxam, Dean J.;
Tamma, Kumar K.

Publication type:

Article

Nature-inspired hierarchical building materials with low CO2 emission and superior performance.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58339-8

By:

Jiang, Jinyang;
Wang, Han;
Lin, Junlin;
Wang, Fengjuan;
Liu, Zhiyong;
Wang, Liguo;
Li, Zongjin;
Li, Yali;
Li, Yunjian;
Lu, Zeyu

Publication type:

Article

A structural biology compatible file format for atomic force microscopy.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56760-7

By:

Jiang, Yining;
Wang, Zhaokun;
Scheuring, Simon

Publication type:

Article

Exploring force-driven stochastic folding dynamics in mechano-responsive proteins and implications in phenotypic variation.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-55946-3

By:

Saha, Pritam;
Vashisht, Vishavdeep;
Singh, Ojas;
Sagar, Amin;
Bhati, Gaurav Kumar;
Garg, Surbhi;
Rakshit, Sabyasachi

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

Graph Classification of Molecules Using Force Field Atom and Bond Types.

Published in:

Molecular Informatics, 2020, v. 39, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800155

By:

Jippo, Hideyuki;
Matsuo, Tatsuru;
Kikuchi, Ryota;
Fukuda, Daisuke;
Matsuura, Azuma;
Ohfuchi, Mari

Publication type:

Article

How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold? A molecular dynamics study.

Published in:

International Journal of Modeling, Simulation & Scientific Computing, 2014, v. 5, p. -1, doi. 10.1142/S1793962314410116

By:

Vasumathi, Velachi;
Fajin, José Luis Cagide;
Cordeiro, Maria Natália Dias Soeiro

Publication type:

Article

Flywheel proof mass actuator for active vibration control.

Published in:

Bulletin of the Polish Academy of Sciences: Technical Sciences, 2023, v. 71, n. 3, p. 1, doi. 10.24425/bpasts.2023.144605

By:

KRAS, Aleksander;
GARDONIO, Paolo

Publication type:

Article

Rolling and no-slip bouncing in cylinders.

Published in:

Journal of Geometric Mechanics, 2020, v. 12, n. 1, p. 53, doi. 10.3934/jgm.2020004

By:

Chumley, Timothy;
Cook, Scott;
Cox, Christopher;
Feres, Renato

Publication type:

Article

Bringing the MMFF force field to the RDKit: implementation and validation.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0037-3

By:

Tosco, Paolo;
Stiefl, Nikolaus;
Landrum, Gregory

Publication type:

Article

Computational prediction of heterogeneous interface properties at the atomic level.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-O10

By:

Ciacchi, Lucio Colombi

Publication type:

Article

Simulation on pyrolysis behavior and reaction pathway of natural rubber and styrene-butadiene rubber by ReaxFF-MD.

Published in:

Express Polymer Letters, 2025, v. 19, n. 6, p. 578, doi. 10.3144/expresspolymlett.2025.44

By:

Xiaohua Li;
Weiming Liu;
Junlong Wang;
Shanshan Shao;
Weiliang Ding

Publication type:

Article

Bonding analysis: United they are strong.

Published in:

Nature Chemistry, 2013, v. 5, n. 11, p. 896, doi. 10.1038/nchem.1790

By:

Mueck, Leonie

Publication type:

Article