نتائج البحث - "COMPUTATIONAL chemistry"

1

Academic Journal

Electronic structure simulations in the cloud computing environment.

المؤلفون: Bylaska, Eric J.¹ (AUTHOR) Eric.Bylaska@pnnl.gov, Panyala, Ajay² (AUTHOR) ajay.panyala@pnnl.gov, Bauman, Nicholas P.¹ (AUTHOR), Peng, Bo¹ (AUTHOR), Pathak, Himadri¹ (AUTHOR), Mejia-Rodriguez, Daniel¹ (AUTHOR), Govind, Niranjan¹ (AUTHOR), Williams-Young, David B.³ (AUTHOR), Aprà, Edoardo⁴ (AUTHOR), Bagusetty, Abhishek⁵ (AUTHOR), Mutlu, Erdal² (AUTHOR), Jackson, Koblar A.⁶ (AUTHOR), Baruah, Tunna⁷ (AUTHOR), Yamamoto, Yoh⁷ (AUTHOR), Pederson, Mark R.⁷ (AUTHOR), Withanage, Kushantha P. K.⁷ (AUTHOR), Pedroza-Montero, Jesús N.⁷ (AUTHOR), Bilbrey, Jenna A.⁸ (AUTHOR), Choudhury, Sutanay² (AUTHOR), Firoz, Jesun² (AUTHOR)

المصدر: Journal of Chemical Physics. 10/21/2024, Vol. 161 Issue 15, p1-31. 31p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *CLOUD computing, *QUANTUM computing, *ELECTRONIC structure, *TECHNOLOGICAL progress

2

Dissertation/ Thesis

Oriented external electric fields in chemistry: development and application of new methods to simulate molecular response properties and reactivity

المؤلفون: Besalú Sala, Pau

المساهمون: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Solà i Puig, Miquel, Luis Luis, Josep Maria, Salvador Sedano, Pedro

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Química computacional, Computational chemistry, Propietats òptiques, Propiedades ópticas, Optical properties, Teoria funcional de la densitat, Teoría funcional de la densidad, Density functional theory, Catàlisi, Catálisis, Catalysis, Modelatge molecular, Modelado molecular, Molecular modelling

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/691786

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3

Dissertation/ Thesis

Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies

المؤلفون: Escayola Gordils, Sílvia

المساهمون: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Solà i Puig, Miquel, Poater Teixidor, Albert, Matito i Gras, Eduard

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Aromaticitat, Aromaticidad, Aromaticity, Química computacional, Computational chemistry, Compostos quinoidals, Compuestos quinoidales, Quinoidal compounds, (Sub)ftalocianina, (Sub)phthalocyanine, Carborà, Carborano, Carborane, Nanografè, Nanografeno, Nanographene, Aromaticitat doble, Aromaticidad doble, Double aromaticity

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/691515

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4

Dissertation/ Thesis

Single Electron Reduction of NHC-CO2 and NHC-CO2-BR3 Adducts

المؤلفون: Morales Aguilar, Agustín

Thesis Advisors: Lledós, Agustí (Lledós i Falcó), Bontemps , Sebastien, Basle , Olivier

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Activació de CO2, CO2 activation, Activación de CO2, Química computacional, Computational chemistry, Carbens n-heterocíclics, N-heterocyclic carbenes, Carbenos n-heterocíclicos, Ciències Experimentals

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/691318

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5

Dissertation/ Thesis

Decoding Chemical Processes: The Power of Data-Driven Descriptors

المؤلفون: Morán González, Lucía

المساهمون: University/Department: Universitat Rovira i Virgili. Departament de Química Analítica i Química Orgànica

Thesis Advisors: Maseras Cuní, Feliu

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Química computacional, Descriptors químics, Anàlisi de dades, Descriptores químicos, Análisis de datos, Computational chemistry, Chemical descriptors, Data analysis, Ciències

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/689882

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6

Academic Journal

Working with benchmark datasets in the Cuby framework.

المؤلفون: Řezáč, Jan¹ (AUTHOR) rezac@uochb.cas.cz, Kontkanen, Outi Vilhelmiina¹ (AUTHOR), Nováček, Martin¹ (AUTHOR)

المصدر: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-8. 8p.

مصطلحات موضوعية: *HIGH performance computing, *COMPUTATIONAL chemistry, *INTEGRATED software

7

Academic Journal

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.

المؤلفون: Nochebuena, Jorge¹ (AUTHOR), Simmonett, Andrew C.² (AUTHOR), Cisneros, G. Andrés^1,3 (AUTHOR) andres@utdallas.edu

المصدر: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-12. 12p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *QUANTUM mechanics, *CONDENSED matter, *ASPARTIC acid, *MOLECULAR interactions

8

Conference

Docking simulation of (anionic) Schiff base metal complexes and proteins.

المؤلفون: Akitsu, Takashiro¹ (AUTHOR) akitsu2@rs.tus.ac.jp, Miyazaki, Ryotaro¹ (AUTHOR), Hasegawa, Kana¹ (AUTHOR), Senoo, Kae¹ (AUTHOR), Nakane, Daisuke¹ (AUTHOR)

المصدر: AIP Conference Proceedings. 2025, Vol. 3269 Issue 1, p1-4. 4p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *SCHIFF bases, *SIGNAL recognition particle receptor, *METAL complexes, *COVALENT bonds

9

Conference

Divergence of solutions in a system of first order linear differential equations – Two different algorithms.

المؤلفون: Onishi, Taku^1,2 (AUTHOR) taku@chem.mie-u.ac.jp

المصدر: AIP Conference Proceedings. 2025, Vol. 3269 Issue 1, p1-4. 4p.

مصطلحات موضوعية: *LINEAR differential equations, *COMPUTATIONAL chemistry, *QUANTUM chemistry, *DIFFERENTIAL equations, *ALGORITHMS

10

Academic Journal

Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: Computational chemistry study.

المؤلفون: Afify, N. D.¹ (AUTHOR) N.Afify@ed.ac.uk, Sweatman, M. B.¹ (AUTHOR)

المصدر: Journal of Chemical Physics. 1/7/2024, Vol. 160 Issue 1, p1-7. 7p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *THERMODYNAMICS, *NONAQUEOUS solvents, *PERMITTIVITY, *ROUTE choice, *ZWITTERIONS

11

Academic Journal

Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide.

المؤلفون: Krstic, P. S.^1,2 (AUTHOR) krsticps@gmail.com, Dwivedi, S.³ (AUTHOR), Ostrowski, E. T.⁴ (AUTHOR), Abe, S.⁵ (AUTHOR), Maan, A.⁵ (AUTHOR), van Duin, A. C. T.³ (AUTHOR), Koel, B. E.⁴ (AUTHOR)

المصدر: Journal of Chemical Physics. 12/28/2023, Vol. 159 Issue 24, p1-12. 12p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *SURFACE chemistry, *LITHIUM hydroxide, *CHEMICAL reactions, *CHEMICAL chains, *COLLISION broadening

12

Dissertation/ Thesis

Development and application of new methodologies for chemical bonding analysis

المؤلفون: Gimferrer Andrés, Martí

المساهمون: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Salvador Sedano, Pedro

المصدر: TDX (Tesis Doctorals en Xarxa)

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/688430

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13

Academic Journal

Influence of pyridinic nitrogen on tautomeric shifts and charge transport in single molecule keto enol equilibria.

المؤلفون: Berdiyorov, G. R.¹ (AUTHOR) gberdiyorov@hbku.edu.qa

المصدر: Scientific Reports. 1/24/2025, Vol. 15 Issue 1, p1-11. 11p.

مصطلحات موضوعية: *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *DENSITY functional theory, *SINGLE molecules, *HYDROGEN bonding

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14

Academic Journal

Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing.

المؤلفون: Yoshimori, Atsushi¹ (AUTHOR), Bajorath, Jürgen^2,3 (AUTHOR) bajorath@bit.uni-bonn.de

المصدر: Journal of Cheminformatics. 1/15/2025, Vol. 17 Issue 1, p1-14. 14p.

مصطلحات موضوعية: *NATURAL language processing, *COMPUTATIONAL chemistry, *PHARMACEUTICAL chemistry, *SCIENTIFIC method, *BIOISOSTERES

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15

Academic Journal

Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules.

المؤلفون: Garrow, Malcolm¹ (AUTHOR), Bertram, Lauren² (AUTHOR), Winter, Abi³ (AUTHOR), Prentice, Andrew W.¹ (AUTHOR), Crane, Stuart W.^3,4 (AUTHOR), Lane, Paul D.¹ (AUTHOR), Greaves, Stuart J.¹ (AUTHOR), Paterson, Martin J.¹ (AUTHOR), Kirrander, Adam² (AUTHOR) adam.kirrander@chem.ox.ac.uk, Townsend, Dave^1,3 (AUTHOR) d.townsend@hw.ac.uk

المصدر: Communications Chemistry. 1/9/2025, Vol. 8 Issue 1, p1-11. 11p.

مصطلحات موضوعية: *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *QUANTUM chemistry, *EXCITED states, *SPIN-orbit interactions

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16

Academic Journal

On the nature and interplay of Hg⋯O/S spodium bonding and O⋯S chalcogen bonding in one-dimensional phenylmercury(II) 3-alkoxycyclobutene-1,2-dione-4-thiolate coordination polymers.

المؤلفون: Kushwaha, Aparna¹ (AUTHOR), Srivastava, Devyani¹ (AUTHOR), Kociok-Köhn, Gabriele² (AUTHOR), Ahmed, Sarfaraz³ (AUTHOR), Tiekink, Edward R. T.⁴ (AUTHOR) edward.tiekink@uib.es, Kumar, Abhinav¹ (AUTHOR) abhinavmarshal@gmail.com

المصدر: CrystEngComm. 1/7/2025, Vol. 27 Issue 1, p64-80. 17p.

مصطلحات موضوعية: *CHARGE exchange, *COMPUTATIONAL chemistry, *ELECTRON pairs, *ATOMS in molecules theory

17

Academic Journal

Prediction of ADN/ANF cocrystal and its theoretical properties.

المؤلفون: Yu, Zhihong¹ (AUTHOR), Xu, Hanqing¹ (AUTHOR), Zhuang, Zhihua¹ (AUTHOR), Peng, Wenlian¹ (AUTHOR), Zhou, Liang¹ (AUTHOR), Zhang, Pengcheng¹ (AUTHOR), Chen, Hao¹ (AUTHOR), He, Jinyan¹ (AUTHOR) hejinyanfhy@163.com, Zhang, Xinggao¹ (AUTHOR) xinggaozhang@aliyun.com

المصدر: Journal of Molecular Modeling. Jan2025, Vol. 31 Issue 1, p1-13. 13p.

مصطلحات موضوعية: *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *MONTE Carlo method, *MOLECULAR dynamics, *RADIAL distribution function

18

Academic Journal

On the prediction by density functional theory of entropies in solution within implicit solvation models.

المؤلفون: Castor-Villegas, Victoria¹ (AUTHOR) victoria.castor-villegas@univ-rouen.fr, Tognetti, Vincent¹ (AUTHOR) vincent.tognetti@univ-rouen.fr, Joubert, Laurent¹ (AUTHOR) laurent.joubert@univ-rouen.fr

المصدر: Journal of Molecular Modeling. Jan2025, Vol. 31 Issue 1, p1-11. 11p.

مصطلحات موضوعية: *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *QUANTUM chemistry, *GIBBS' free energy, *CHEMICAL models

19

Academic Journal

Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study.

المؤلفون: Meruvia-Rojas, Yumeida V.^1,2 (AUTHOR), Molina-Montes, Esther^2,3 (AUTHOR), Hernández-Laguna, Alfonso¹ (AUTHOR) a.h.laguna@csic.es, Sainz-Díaz, C. Ignacio¹ (AUTHOR) ci.sainz@csic.es

المصدر: Journal of Molecular Modeling. Jan2025, Vol. 31 Issue 1, p1-14. 14p.

مصطلحات موضوعية: *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *DRUGS, *ANTINEOPLASTIC agents, *EXOTHERMIC reactions, *MONTMORILLONITE

20

Academic Journal

A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties.

المؤلفون: Mohammadi, Marziyeh¹ (AUTHOR) m.mohammadi@vru.ac.ir, Sharifi, Fatemeh¹ (AUTHOR), Khanmohammadi, Azadeh² (AUTHOR)

المصدر: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jan2025, Vol. 144 Issue 1, p1-17. 17p.

مصطلحات موضوعية: *COMPUTATIONAL chemistry, *PHYSICAL & theoretical chemistry, *NATURAL orbitals, *FRONTIER orbitals, *CHEMICAL kinetics

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