Works about DENSITY functional theory

Results: 5000

A Combined Infrared Spectroscopy Database and Analysis Tool.

Published in:

Chemie Ingenieur Technik (CIT), 2025, v. 97, n. 5, p. 463, doi. 10.1002/cite.202400150

By:

Jägerfeld, Paul Jakob;
Gossler, Hendrik;
Riedel, Johannes;
Angeli, Sofia;
Wang, Yuemin;
Bernart, Sarah;
Jelic, Jelena;
Studt, Felix;
Deutschmann, Olaf

Publication type:

Article

Enantioselective Synthesis of Planar/Multiple Chiral [n]Cyclophanes through Asymmetric Allylation.

Published in:

Chinese Journal of Chemistry, 2025, v. 43, n. 11, p. 1263, doi. 10.1002/cjoc.202500010

By:

Wang, Ziyang;
Zhang, Xin‐Xin;
Sun, Yidan;
Zheng, Hanliang;
Li, Xin

Publication type:

Article

Computational study on transfer of L-ascorbic acid by UlaA through Escherichia coli membrane.

Published in:

Journal of Bioinformatics & Computational Biology, 2017, v. 15, n. 3, p. -1, doi. 10.1142/S021972001750007X

By:

Faghih-Mirzaee, Ehsan;
Dehestani, Maryam;
Zeidabadinejad, Leila

Publication type:

Article

Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.

Published in:

Journal of Bioinformatics & Computational Biology, 2016, v. 14, n. 1, p. -1, doi. 10.1142/S0219720016500025

By:

Bielecki, Jakub;
Lipiec, Ewelina

Publication type:

Article

Band Gap Engineering of Nanocones via Mono‐Hydrogenation.

Published in:

Macromolecular Symposia, 2025, v. 414, n. 1, p. 1, doi. 10.1002/masy.202400002

By:

El‐Barbary, A. A.;
Khurmy, S. M.;
Adawi, Hind

Publication type:

Article

Density Functional Theory (DFT) Study on the Nontoxic Alternative of Bisphenol A (BPA) Derivatives: A Comprehensive Review.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 5, p. 1, doi. 10.1002/masy.202400090

By:

Agarwal, Parag;
Kumar, Anuj

Publication type:

Article

In Silico Investigation of Molecular Properties and Molecular Docking of Darunavir: An Anti‐HIV Drug.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 5, p. 1, doi. 10.1002/masy.202400052

By:

Kumar, Shiv;
Tiwari, Gargi;
Sharma, Dipendra

Publication type:

Article

Stability, Spectroscopic Investigation (Experimental and Theoretical), Electronic, and Molecular Docking of Anesthetic Agent: Propofol.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300076

By:

Pandey, Anoop Kumar;
Pandey, S.P.;
Singh, V.K.;
Narayan, Vijay;
Shukla, Dharmesh Vikram;
Singh, Vijay;
Dwivedi, Apoorva

Publication type:

Article

DFT Calculations for Adsorption of Methylene Blue Dye on Neem (Azadirachta indica) Leaves.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202200070

By:

Singh, Pragya;
Kumar, Rajesh;
Rachna, Km;
Singh, N. B.;
Singh, Ram Chandra;
Singh, Pramod K.

Publication type:

Article

A DFT+U Based Study of Full‐Heusler Alloy Ru2VSi.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100420

By:

Kapil, Jyoti;
Shukla, Pramila;
Pathak, Ashish

Publication type:

Article

Estimation of Dipole Moments of New Coumarin Dye by Experimental and Theoretical Methods.

Published in:

Macromolecular Symposia, 2021, v. 400, n. 1, p. 1, doi. 10.1002/masy.202100015

By:

Patil, Omnath;
P.K., Ingalagondi;
Hanagodimath, S. M.

Publication type:

Article

Exploration of Superacidic Properties of HMnFn (n = 1–6) Using Density Functional Theory.

Published in:

Macromolecular Symposia, 2019, v. 388, n. 1, p. N.PAG, doi. 10.1002/masy.201900040

By:

Kargeti, Ankit;
Sharma, Gulshan;
Rasheed, Tabish

Publication type:

Article

Quantum Monte Carlo Study of Buckled GaAs Monolayer.

Published in:

Macromolecular Symposia, 2017, v. 376, n. 1, p. n/a, doi. 10.1002/masy.201600206

By:

Sharma, Rajesh O.;
Saini, Lalit K.;
Bahuguna, Bhagwati Prasad

Publication type:

Article

Electronic and Optical Properties of GaAs Bilayer.

Published in:

Macromolecular Symposia, 2017, v. 376, n. 1, p. n/a, doi. 10.1002/masy.201600208

By:

Bahuguna, Bhagwati P.;
Saini, L. K.;
Sharma, Rajesh O.

Publication type:

Article

Stretching of Anchored to the Surface a Real Polymer Chain in a Good Solvent: The Massive Field Theory Approach.

Published in:

Macromolecular Symposia, 2014, v. 346, n. 1, p. 14, doi. 10.1002/masy.201400029

By:

Usatenko, Zoryana

Publication type:

Article

Manifestations of Conformational Defects in Electronic Spectra of Polysilanes - a Theoretical Study.

Published in:

Macromolecular Symposia, 2014, v. 339, n. 1, p. 100, doi. 10.1002/masy.201300143

By:

Hanulikova, Barbora;
Kuritka, Ivo

Publication type:

Article

Solid propellants: A first‐principles study of nitrous oxide generation from A3.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 10, p. 1, doi. 10.1002/prep.202300103

By:

Shen, Lan;
Yao, Zihao;
Deng, Shengwei;
Wang, Shibin;
Mao, Chengli;
Wang, Jian‐Guo

Publication type:

Article

Cover Picture: Structure and energetics of hydroxyl‐terminated polybutadiene via density functional theory (Prop., Explos., Pyrotech. 9/2023).

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 9, p. 1, doi. 10.1002/prep.202380901

By:

Buszek, Robert J.;
Moore, Levi M. J.;
Lonnecker, Alexander T.;
Ghiassi, Kamran B.;
Boatz, Jerry A.

Publication type:

Article

Structure and energetics of hydroxyl‐terminated polybutadiene via density functional theory.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 9, p. 1, doi. 10.1002/prep.202300123

By:

Buszek, Robert J.;
Moore, Levi M. J.;
Lonnecker, Alexander T.;
Ghiassi, Kamran B.;
Boatz, Jerry A.

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

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

Machine‐Learning a Solution for Reactive Atomistic Simulations of Energetic Materials.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202200001

By:

Lindsey, Rebecca K.;
Huy Pham, Cong;
Goldman, Nir;
Bastea, Sorin;
Fried, Laurence E.

Publication type:

Article

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100338

By:

Sorescu, Dan C.;
Larentzos, James P.;
Rice, Betsy M.;
Brennan, John K.

Publication type:

Article

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part I, Infrared Spectra.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 5, p. 1, doi. 10.1002/prep.202100359

By:

Beste, Ariana;
Alam, Mary Kathleen

Publication type:

Article

Dependence of the Elastic Stiffness Tensors of PETN, α‐RDX, γ‐RDX, ϵ‐RDX, ϵ‐CL‐20, DAAF, FOX‐7, and β‐HMX on Hydrostatic Compression.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 4, p. 1, doi. 10.1002/prep.202100281

By:

Cawkwell, Marc J.;
Zecevic, Milovan;
Luscher, D. J.;
Ramos, Kyle J.

Publication type:

Article

Theoretical Study of the Phonon Scattering Probabilities and Thermodynamic Properties for Vacancy in Explosive.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 12, p. 1815, doi. 10.1002/prep.202100098

By:

Long, Yao;
Chen, Jun

Publication type:

Article

Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 11, p. 1679, doi. 10.1002/prep.202100168

By:

Zhao, Jian‐Shuo;
Huang, Zhi‐Yong;
Jin, Guo‐Feng;
Gao, Min‐Na;
Zhu, Hui‐Xin

Publication type:

Article

Simulation of Heat Flow Curves of NC‐Based Propellants – Part 1: Determination of Reaction Enthalpies and Other Characteristics of the Reactions of NC and Stabilizer DPA Using Quantum Mechanical Methods.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 8, p. 1188, doi. 10.1002/prep.202000314

By:

Itkis, Daniel G.;
Bohn, Manfred A.

Publication type:

Article

Complete Equations of State for Cyclotetramethylene Tetranitramine.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 5, p. 705, doi. 10.1002/prep.202000274

By:

Cawkwell, Marc J.;
Zecevic, Milovan;
Luscher, Darby J.;
Ramos, Kyle J.

Publication type:

Article

Correlation Between Molecular Charge Properties and Impact Sensitivity of Explosives: Nitrobenzene Derivatives.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 2, p. 309, doi. 10.1002/prep.202000233

By:

Siqueira Soldaini Oliveira, Roberta;
Borges, Itamar

Publication type:

Article

Decomposition Pathways of Ammonium Dinitramide (ADN) and its HNO3‐Clusters Elucidated by DFT‐Calculations.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 2, p. 233, doi. 10.1002/prep.202000165

By:

Lang, Johannes;
Bohn, Manfred A.

Publication type:

Article

Theoretical Study of the Local Vibrational Modes at Shock Wave Front for Energetic Material.

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 10, p. 1523, doi. 10.1002/prep.202000073

By:

Long, Yao;
Chen, Jun

Publication type:

Article

Theoretical and Experimental Study of the α‐ and β‐Phase of Diammonium 5,5′‐Bistetrazole‐1,1′‐Diolate (ABTOX).

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 3, p. 431, doi. 10.1002/prep.201900165

By:

Wang, Xiao Jun;
Zhang, Xiao Peng;
Wang, Xia;
Lu, Zhi Yan;
Shang, Feng Qin;
Zhao, Yun

Publication type:

Article

The High‐Pressure Characterization of Melt‐Castable Energetic Materials: 3,3′‐Bis‐Oxadiazole‐5,5′‐Bis‐Methylene Dinitrate.

Published in:

Propellants, Explosives, Pyrotechnics, 2019, v. 44, n. 2, p. 160, doi. 10.1002/prep.201800215

By:

Bennion, Jonathan C.;
Batyrev, Iskander G.;
Ciezak‐Jenkins, Jennifer A.

Publication type:

Article

Energetic Microparticle Adhesion to Functionalized Surfaces.

Published in:

Propellants, Explosives, Pyrotechnics, 2018, v. 43, n. 9, p. 862, doi. 10.1002/prep.201800060

By:

Hoss, Darby J.;
Mukherjee, Sanjoy;
Boudouris, Bryan W.;
Beaudoin, Stephen P.

Publication type:

Article

Effect of Nitrogen-Doping on Detonation and Stability Properties of CL-20 Derivatives from a Theoretical Viewpoint.

Published in:

Propellants, Explosives, Pyrotechnics, 2017, v. 42, n. 9, p. 1044, doi. 10.1002/prep.201700056

By:

Hao, Meng‐Yao;
Chi, Wei‐Jie;
Tian, Meng;
Li, Ze‐Sheng

Publication type:

Article

Introducing Novel Tetrazole Derivatives as High Performance Energetic Compounds for Confined Explosion and as Oxidizer in Solid Propellants.

Published in:

Propellants, Explosives, Pyrotechnics, 2017, v. 42, n. 5, p. 492, doi. 10.1002/prep.201600249

By:

Keshavarz, Mohammad Hossein;
Abadi, Yasin Hayat;
Esmaeilpour, Karim;
Damiri, Sajjad;
Oftadeh, Mohsen

Publication type:

Article

A Computational Study of Density of Some High Energy Molecules.

Published in:

Propellants, Explosives, Pyrotechnics, 2017, v. 42, n. 2, p. 204, doi. 10.1002/prep.201600105

By:

Moxnes, John F.;
Hansen, Finn K.;
Jensen, Tomas L.;
Sele, Marta L.;
Unneberg, Erik

Publication type:

Article

DFT and MP2 Study of Intermolecular Interaction of 5-Aminotetrazole and Hydrazine: Enthalpy of Formation of Hydrazinium 5-Aminotetrazolate in the Gas Phase.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 4, p. 496, doi. 10.1002/prep.201300182

By:

Najafi Chermahini, Alireza;
Farrokhpour, Hossein;
Eghbalsaeid, Mohammadbagher;
Teimouri, Abbas

Publication type:

Article

JP-900 Hydroperoxidation and Decomposition.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 2, p. 211, doi. 10.1002/prep.201300137

By:

Türker, Lemi;
Variş, Serhat

Publication type:

Article

Theoretical Investigation of Several 1,2,3,4-Tetrazine-Based High-Energy Compounds.

Published in:

Propellants, Explosives, Pyrotechnics, 2013, v. 38, n. 3, p. 372, doi. 10.1002/prep.201200206

By:

Tan, Bisheng;
Huang, Ming;
Huang, Hui;
Long, Xinping;
Li, Jinshan;
Nie, Fude;
Huang, Jinglun

Publication type:

Article

Research of 1‐Octene C═C Bond Isomerization in High‐temperature Solution Copolymerization of Ethylene/1‐Octene.

Published in:

Macromolecular Chemistry & Physics, 2024, v. 225, n. 23, p. 1, doi. 10.1002/macp.202400256

By:

Li, Junchen;
Guo, Qishun;
Zhang, Yu;
Cao, Chengang;
Wang, Yating;
Jiang, Tao

Publication type:

Article

A Mechanistic Study on the Hydrolysis of Cyclic Ketene Acetal (CKA) and Proof of Concept of Polymerization in Water.

Published in:

Macromolecular Chemistry & Physics, 2023, v. 224, n. 19, p. 1, doi. 10.1002/macp.202300221

By:

Mothe, Srinivasa Reddy;
Chennamaneni, Lohitha Rao;
Tan, Jacqueline;
Lim, Freda C. H.;
Zhao, Wenguang;
Thoniyot, Praveen

Publication type:

Article

Room‐Temperature Lewis Acid Organocatalysts for Bulk Ring‐Opening Polymerization of Bis‐Lithium N‐Heterocyclic Carbenes Complexes Activated on ε‐Caprolactone: Synthetic, Experimental, and Density Functional Theory of Mechanistic Studies

Published in:

Macromolecular Chemistry & Physics, 2023, v. 224, n. 17, p. 1, doi. 10.1002/macp.202300129

By:

Cheechana, Nathaporn;
Akkravijitkul, Natthapol;
Khamto, Nopawit;
Rithchumpon, Puracheth;
Junpirom, Thiti;
Limwanich, Wanich;
Punyodom, Winita;
Tantirungrotechai, Yuthana;
Nimmanpipug, Piyarat;
Meepowpan, Puttinan

Publication type:

Article

In Situ Kinetics Reveal the Influence of Solvents and Monomer Structure on the Anionic Ring‐Opening Copolymerization of Epoxides.

Published in:

Macromolecular Chemistry & Physics, 2023, v. 224, n. 1, p. 1, doi. 10.1002/macp.202200209

By:

Dreier, Philip;
Matthes, Rebecca;
Barent, Ramona D.;
Schüttner, Sandra;
Müller, Axel H. E.;
Frey, Holger

Publication type:

Article

Effects of Regioregularity of π‐Conjugated Polymers Composed of Boron β‐Diketiminate on Their Stimuli‐Responsive Luminescence.

Published in:

Macromolecular Chemistry & Physics, 2022, v. 223, n. 9, p. 1, doi. 10.1002/macp.202100504

By:

Ito, Shunichiro;
Fukuyama, Misuzu;
Tanaka, Kazuo;
Chujo, Yoshiki

Publication type:

Article

Discriminative Detection of Aliphatic, Electron‐Rich and Electron‐Deficient Aromatic Volatile Organic Contaminants Using Conjugated Polymeric Fluorescent Nanoaggregates with Aggregation Induced Emission Characteristics.

Published in:

Macromolecular Chemistry & Physics, 2022, v. 223, n. 4, p. 1, doi. 10.1002/macp.202100391

By:

Panigrahi, Abhiram;
Mandal, Shyama C.;
Pathak, Biswarup;
Sarma, Tridib K.

Publication type:

Article

Photophysical/Photochemical, Kinetic, and Migration Stability Studies of One‐Component Polymerizable Thioxanthone‐Based Photoinitiators.

Published in:

Macromolecular Chemistry & Physics, 2021, v. 222, n. 20, p. 1, doi. 10.1002/macp.202100221

By:

Wu, Qingqing;
Mo, Yongfei;
Zhang, Yachao;
Li, Fushao;
Deng, Mingsen

Publication type:

Article

Photophysical/Photochemical, Kinetic, and Migration Stability Studies of One‐Component Polymerizable Thioxanthone‐Based Photoinitiators.

Published in:

Macromolecular Chemistry & Physics, 2021, v. 222, n. 20, p. 1, doi. 10.1002/macp.202100221

By:

Wu, Qingqing;
Mo, Yongfei;
Zhang, Yachao;
Li, Fushao;
Deng, Mingsen

Publication type:

Article

Synthesis of Discrete Conjugated Fluorene‐Azo Oligomers for the Investigation of Azobenzene Position‐Dependent Physical Properties and Photoresponsive Behavior.

Published in:

Macromolecular Chemistry & Physics, 2021, v. 222, n. 14, p. 1, doi. 10.1002/macp.202100092

By:

Liu, Min;
Shi, Xianheng;
Li, Lishan;
Zhang, Jiandong;
Huang, Zhihao;
Zhang, Wei;
Zhou, Nianchen;
Zhang, Zhengbiao;
Zhu, Xiulin

Publication type:

Article