Works matching DE "AB-initio calculations"

Results: 1250

A theoretical insight into the adsorption behavior of organic molecules on MoS2 monolayer.

Published in:

Vietnam Journal of Chemistry, 2025, v. 63, n. 2, p. 261, doi. 10.1002/vjch.202300423

By:

Tri, Nguyen Ngoc;
Huong, Cao Thi;
Trung, Nguyen Tien

Publication type:

Article

A Novel Synthetic Pathway to Lanthanide Triple‐Decker Complexes: Selective Expansion of a Sandwich Complex by an Insertion Reaction.

Published in:

Angewandte Chemie, 2025, v. 137, n. 25, p. 1, doi. 10.1002/ange.202503942

By:

Uhlmann, Cedric;
Münzfeld, Luca;
Hauser, Adrian;
Gillhuber, Sebastian;
Hädinger, Pauline;
Leskov, Maxim;
Weigend, Florian;
Roesky, Peter W.

Publication type:

Article

Universal machine learning interatomic potentials are ready for phonons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01650-1

By:

Loew, Antoine;
Sun, Dewen;
Wang, Hai-Chen;
Botti, Silvana;
Marques, Miguel A. L.

Publication type:

Article

Effects of boron impurity on optical properties of zinc oxide nanosheets: A first-principles prediction.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 18, p. 1, doi. 10.1142/S0217979225501541

By:

Derikvandi, Zahra;
Dadsetani, Mehrdad

Publication type:

Article

Supramolecular Isomerism in Cu(II) Pyrazinecarboxylate Coordination Polymers.

Published in:

Crystal Research & Technology, 2025, v. 60, n. 6, p. 1, doi. 10.1002/crat.202500032

By:

Capbătut, Olga;
Kravtsov, Victor Ch.;
Chumakov, Yurii;
Baca, Svetlana G.

Publication type:

Article

X-Ray Absorption Fine Structure Study of Mixed Ligand Pyridine Octahedral Co(II) Complexes Having Axial Compressed/Elongated Distortion.

Published in:

Journal of Applied Spectroscopy, 2025, v. 92, n. 2, p. 342, doi. 10.1007/s10812-025-01918-w

By:

Dubey, S.;
Bairagi, M.;
Sharma, P.;
Mishra, A.;
Sharma, P. K.;
Shrivastava, B. D.;
Jha, S. N.;
Bhattacharya, D.

Publication type:

Article

Ab Initio Calculation of Half-Metallicity, Magnetic and Transport Properties of Potassium-Based KLAO2 (LA = Ho3+, Tm3+, Yb3+) Oxides for Spintronics Devices.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5552, doi. 10.1007/s11664-025-11919-2

By:

Parveen, Ayesha;
Makhdoom, Madiha Masood;
Ismail, Khawar;
Murtaza, Ghulam;
Ali, Hassan;
Shah, Khalid H.;
El-Gawaad, N. S. Abd;
Abbas, Syed Muzahir

Publication type:

Article

Impact of Octahedral Aluminum Sites on Guest Molecule Adsorption in Zeolites: A Computational Study of 5‐Fluorouracil in Zeolite FAU.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500833

By:

Fischer, Michael

Publication type:

Article

Stability and Electronic Properties of 2‐D Conductive Metal–Organic Frameworks M3(C6Se6).

Published in:

Annalen der Physik, 2025, v. 537, n. 6, p. 1, doi. 10.1002/andp.202400397

By:

Zhang, Yue;
Xu, Feifei;
Ren, Hao;
Zhao, Wen

Publication type:

Article

基于第一性原理计算的二氧化钛掺杂物理化学性质迁移研究.

Published in:

China Pulp & Paper, 2025, v. 44, n. 5, p. 120, doi. 10.11980/j.issn.0254-508X.2025.05.016

By:

胡殿赫;
覃星添;
秦利明;
吴朝军;
陈业红

Publication type:

Article

Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01572-5

By:

Stevens, Matthew P.;
Liu, Yu;
Alexopoulos, Elias;
Xec Daudo, Shifaa S. A.;
Hawker, Rebecca R.;
Khan, Adam;
Lezama, Luis;
Reta, Daniel;
Ortu, Fabrizio

Publication type:

Article

Understanding Surface/Interface‐Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70030

By:

Yang, Jingyu;
Pan, Jinbo;
Du, Shixuan

Publication type:

Article

Probing the Slow Relaxation of Magnetization of a Square Planar Cobalt Complex with Doublet Ground State.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 10, p. 1, doi. 10.1002/asia.202401798

By:

Ansari, Kamal Uddin;
Borah, Dipanti;
Rasamsetty, Amaleswari;
Kumar, Pardeep;
Shanmugam, Muralidharan;
Rajaraman, Gopalan;
Shanmugam, Maheswaran

Publication type:

Article

Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2242, doi. 10.3390/molecules30102242

By:

Zhang, Enhua;
Hirao, Hajime

Publication type:

Article

A New Sterigmatocystin Derivative from Marine-Derived Fungus Humicola sp. GXIMD02070.

Published in:

Chemistry of Natural Compounds, 2025, v. 61, n. 3, p. 439, doi. 10.1007/s10600-025-04673-8

By:

Nong, Qiuxia;
Teng, Quan;
Zhang, Along;
Gao, Chenghai;
Xing, Nannan;
Chen, Xianqiang

Publication type:

Article

Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03689-y

By:

Benmakhlouf, Abdelfateh;
Bioud, Nadhira;
Ghebouli, M. A.;
Fatmi, M.;
Alshgari, Razan A.;
Mohammad, Saikh;
Sillanpää, Mika

Publication type:

Article

Anisotropic atom motion on a row-wise antiferromagnetic surface.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60086-9

By:

Zahner, Felix;
Haldar, Soumyajyoti;
Wiesendanger, Roland;
Heinze, Stefan;
von Bergmann, Kirsten;
Kubetzka, André

Publication type:

Article

Exceptionally High Two‐Photon Absorption Cross Sections in Quinoidal Diazaacene‐Bithiophene Derivatives.

Published in:

Angewandte Chemie, 2025, v. 137, n. 23, p. 1, doi. 10.1002/ange.202503073

By:

Sauter, Gabriel;
Papapostolou, Antonia;
Pollien, Audrey;
Boschmann, Sergius;
Fuchs, Kathleen;
Merten, Pascal;
Brödner, Kerstin;
Rominger, Frank;
Freudenberg, Jan;
Bunz, Uwe H. F.;
Dreuw, Andreas;
Tegeder, Petra

Publication type:

Article

CO 2 Absorption on Cu-Doped Graphene, a DFT Study.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 5, p. 460, doi. 10.3390/cryst15050460

By:

Fuentes, Juan Oseas López;
del Castillo Vázquez, Roxana Mitzayé;
Ramirez-de-Arellano, Juan Manuel

Publication type:

Article

A Data-Driven Framework for Accelerated Modeling of Stacking Fault Energy from Density of States Spectra.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 5, p. 390, doi. 10.3390/cryst15050390

By:

Islam, Md Tohidul;
Broderick, Scott R.

Publication type:

Article

A Set of Interaction Potentials for Molecular Dynamics Simulations of YPO 4 Crystal.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 5, p. 386, doi. 10.3390/cryst15050386

By:

Nekrasov, Kirill A.;
Kuznetsova, Yulia A.;
Raikov, Dmitry V.;
Pchelnikov, Vyacheslav V.

Publication type:

Article

An Ab Initio Calculation for Electronic and Optical Properties of InPxSb1−x Alloy Across the Whole Component.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 6, p. 4668, doi. 10.1007/s11664-025-11874-y

By:

Zhao, Chuan-Zhen;
Ding, Si-Qi

Publication type:

Article

n-Type AlCuFeMn Medium-Entropy Alloy with Reduced Thermal Conductivity: A Prospective Thermoelectric Material.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 378, doi. 10.1007/s11664-024-11518-7

By:

Swarnakar, Palash;
Ojha, Abhigyan;
De, Partha Sarathi;
Bathula, Sivaiah;
Roy, Amritendu

Publication type:

Article

Ab initio Study of the Structural and Photoelectric Properties of γ-GeSe with B, C and N Adsorption.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 712, doi. 10.1007/s11664-024-11487-x

By:

Zhang, Zhijian;
Shi, Wei;
Li, Xinghua

Publication type:

Article

Understanding the Electronic Structure of Magnetic Trinuclear Complexes Based on the Tris‐Dioxolene Triphenylene Non‐Innocent Bridging Ligand, a Theoretical Study.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 6, p. 1, doi. 10.1002/chem.202302256

By:

Suaud, Nicolas;
Colin, Aristide;
Bouammali, Mohammed;
Mallah, Talal;
Guihéry, Nathalie

Publication type:

Article

Reversible Pressure‐Magnetic Modulation in a Tetrathiafulvalene‐Based Dyad Piezochromic Dysprosium Single‐Molecule Magnet**.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300445

By:

Pointillart, Fabrice;
Flores Gonzalez, Jessica;
Douib, Haiet;
Montigaud, Vincent;
McMonagle, Charles J.;
Le Guennic, Boris;
Cador, Olivier;
Pinkowicz, Dawid;
Probert, Michael R.

Publication type:

Article

Metal‐Stabilized Thiyl Radicals Design Inspired by Elemental Periodic Extension Notion for Ligand‐Based Alkene Addition.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 33, p. 1, doi. 10.1002/chem.202300552

By:

Tang, Hao;
Li, Xuelian;
Guo, Zeyi;
Kong, Deqing;
Wang, Junfei;
Lu, Yazhu;
Wang, Yingke;
Xu, Cheng;
Zhu, Luyi;
Guan, Jia

Publication type:

Article

Quest of Quadruple Bonding Between Two Main‐Group Atoms in AeB− and AeC (Ae=Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline‐Earth Atoms in Covalent Interactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 30, p. 1, doi. 10.1002/chem.202300446

By:

Liu, Yu‐qian;
Wang, Meng‐hui;
Yan, Bing;
Li, Lu;
Pan, Sudip;
Cui, Zhong‐hua;
Frenking, Gernot

Publication type:

Article

An Umpolung Approach to Acyclic 1,4‐Dicarbonyl Amides via Photoredox‐Generated Carbamoyl Radicals.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 28, p. 1, doi. 10.1002/chem.202300403

By:

Williams, Jason D.;
Leach, Stuart G.;
Kerr, William J.

Publication type:

Article

Photophysical Characterization of Isoguanine in a Prebiotic‐Like Environment.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203580

By:

Ortín‐Fernández, Javier;
Caldero‐Rodríguez, Naishka E.;
Crespo‐Hernández, Carlos E.;
Martínez‐Fernández, Lara;
Corral, Inés

Publication type:

Article

The Role of the Redox Non‐Innocent Hydroxyl Ligand in the Activation of O2 Performed by [Ni(H)(OH)]+.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 14, p. 1, doi. 10.1002/chem.202203128

By:

Kim, Jun‐Hyeong;
Buyuktemiz, Muhammed;
Alıcı, Gökçe;
Baik, Mu‐Hyun;
Dede, Yavuz

Publication type:

Article

Recognition‐Induced Enhanced Emission of Core‐Fluorescent ESIPT‐type Macrocycles.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 2, p. 1, doi. 10.1002/chem.202203116

By:

Jurek, Paulina;
Jędrzejewska, Hanna;
Rode, Michał F.;
Szumna, Agnieszka

Publication type:

Article

How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW Zeolite: A Combined Computational‐Experimental Investigation.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 68, p. 1, doi. 10.1002/chem.202202621

By:

Vanlommel, Siebe;
Hoffman, Alexander E. J.;
Smet, Sam;
Radhakrishnan, Sambhu;
Asselman, Karel;
Chandran, C. Vinod;
Breynaert, Eric;
Kirschhock, Christine E. A.;
Martens, Johan A.;
Van Speybroeck, Veronique

Publication type:

Article

Analysis of the Magnetic Coupling in a Mn(II)‐U(V)‐Mn(II) Single Molecule Magnet.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 68, p. 1, doi. 10.1002/chem.202201883

By:

Dey, Sourav;
Rajaraman, Gopalan;
Bolvin, Hélène

Publication type:

Article

Molecular Design of Silicon‐Containing Diazenes: Absorbance of E and Z Isomers in the Near‐Infrared Region.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201508

By:

Doronina, Evgeniya P.;
Jouikov, Viatcheslav;
Sidorkin, Valery F.

Publication type:

Article

Spectroscopic Signature of Dynamical Instability of the Aqueous Complex in the Brown‐Ring Nitrate Test**.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202200923

By:

Banerjee, Ambar;
Coates, Michael R.;
Odelius, Michael

Publication type:

Article

Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 50, p. 1, doi. 10.1002/chem.202201660

By:

Bauzá, Antonio;
Frontera, Antonio

Publication type:

Article

Cover Feature: Triplet‐triplet Annihilation Dynamics of Naphthalene (Chem. Eur. J. 40/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200781

By:

Gudem, Mahesh;
Kowalewski, Markus

Publication type:

Article

Triplet‐triplet Annihilation Dynamics of Naphthalene.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200781

By:

Gudem, Mahesh;
Kowalewski, Markus

Publication type:

Article

A New Look at Molecular and Electronic Structure of Homoleptic Diiron(II,II) Complexes with N,N‐Bidentate Ligands: Combined Experimental and Theoretical Study.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200620

By:

Korona, Krzesimir;
Terlecki, Michał;
Justyniak, Iwona;
Magott, Michał;
Żukrowski, Jan;
Kornowicz, Arkadiusz;
Pinkowicz, Dawid;
Kubas, Adam;
Lewiński, Janusz

Publication type:

Article

The Role of Radical Bridges in Polynuclear Single‐Molecule Magnets.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 30, p. 1, doi. 10.1002/chem.202200227

By:

Nguyen, Giang Truong;
Ungur, Liviu

Publication type:

Article

Ligand‐Induced Donor State Destabilisation – A New Route to Panchromatically Absorbing Cu(I) Complexes.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200121

By:

Tran, Jens H.;
Traber, Philipp;
Seidler, Bianca;
Görls, Helmar;
Gräfe, Stefanie;
Schulz, Martin

Publication type:

Article

The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 16, p. 1, doi. 10.1002/chem.202103937

By:

Csizi, Katja‐Sophia;
Eckert, Lina;
Brunken, Christoph;
Hofstetter, Thomas B.;
Reiher, Markus

Publication type:

Article

Cover Feature: Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters (Chem. Eur. J. 9/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202200251

By:

Buchhorn, Moritz;
Deeth, Robert J.;
Krewald, Vera

Publication type:

Article

Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202103775

By:

Buchhorn, Moritz;
Deeth, Robert J.;
Krewald, Vera

Publication type:

Article

Origin of the different reactivity of the high‐valent coinage‐metal complexes [RCuiiiMe3]− and [RAgiiiMe3]− (R=allyl)**.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 7, p. 1, doi. 10.1002/chem.202103130

By:

Auth, Thomas;
Stein, Christopher J.;
O'Hair, Richard A. J.;
Koszinowski, Konrad

Publication type:

Article

Spin‐Spin Coupling Controls the Gas‐Phase Reactivity of Aromatic σ‐Type Triradicals.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 1, p. 1, doi. 10.1002/chem.202102968

By:

Ding, Duanchen;
Feng, Erlu;
Kotha, Raghavendhar R.;
Chapman, Nathan C.;
Jiang, Hanning;
Nash, John J.;
Kenttämaa, Hilkka I.

Publication type:

Article

Planar Hypercoordinate Carbons in Alkali Metal Decorated CE32− and CE22− Dianions.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 67, p. 16701, doi. 10.1002/chem.202102864

By:

Leyva‐Parra, Luis;
Diego, Luz;
Inostroza, Diego;
Yañez, Osvaldo;
Pumachagua‐Huertas, Rodolfo;
Barroso, Jorge;
Vásquez‐Espinal, Alejandro;
Merino, Gabriel;
Tiznado, William

Publication type:

Article

Spin‐Phonon Coupling and Slow‐Magnetic Relaxation in Pristine Ferrocenium.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 66, p. 16440, doi. 10.1002/chem.202102603

By:

Amoza, Martín;
Maxwell, Lindley;
Aliaga‐Alcalde, Núria;
Gómez‐Coca, Silvia;
Ruiz, Eliseo

Publication type:

Article

Full‐Atom Model of the Agonist LPS‐Bound Toll‐like Receptor 4 Dimer in a Membrane Environment.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 62, p. 15406, doi. 10.1002/chem.202102995

By:

Matamoros‐Recio, Alejandra;
Franco‐Gonzalez, Juan Felipe;
Perez‐Regidor, Lucia;
Billod, Jean‐Marc;
Guzman‐Caldentey, Joan;
Martin‐Santamaria, Sonsoles

Publication type:

Article