Works about AB-initio calculations

Results: 1225

Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 4, p. 1, doi. 10.1140/epjb/s10051-025-00918-1

By:

Loletti, Marta;
Borghesi, Costanza;
Rurali, Riccardo;
Giorgi, Giacomo

Publication type:

Article

Spintronic Prospects of Half-Heusler Alloy MnAuSn: DFT and Hybrid Functional Studies of Magnetic and Electronic Properties.

Published in:

Journal of Nano- & Electronic Physics, 2025, v. 17, n. 2, p. 1, doi. 10.21272/jnep.17(2).02030

By:

Bouteldja, N.;
Ouadha, I.;
Traiche, M.;
Dahmane, S.;
Rached, H.;
Meliani, M. H.

Publication type:

Article

Investigation of excited‐state intramolecular proton transfer (ESIPT) properties in dye compounds with 2‐(2′‐hydroxybenzofuran)benzoxazole (HBBO) core structure.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 5, p. 449, doi. 10.1002/jccs.70010

By:

Gao, Ao;
Zhang, Le;
Deng, Yufu;
Zhang, Haohua;
Chen, Jiahe;
Zhao, Jinfeng

Publication type:

Article

Production of Ultracold XOH (X = Ca, Sr, Ba) Molecules by Direct Laser Cooling: A Theoretical Study Based on Accurate Ab Initio Calculations.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1950, doi. 10.3390/molecules30091950

By:

Wei, Jingbo;
Li, Peng;
Wu, Jizhou;
Li, Yuqing;
Liu, Wenliang;
Fu, Yongming;
Ma, Jie

Publication type:

Article

Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1873, doi. 10.3390/molecules30091873

By:

Alghamdi, Nada M.;
Al-qahtani, Hind M.;
Alkhaldi, Amal;
Fadlallah, Mohamed M.;
Maarouf, Ahmed A.

Publication type:

Article

Planar Tetracoordinate Oxygen Atoms.

Published in:

Angewandte Chemie, 2025, v. 137, n. 20, p. 1, doi. 10.1002/ange.202500292

By:

Castillo‐Toraya, Gabriela;
Ortíz‐Chi, Filiberto;
Barroso, Jorge;
Orozco‐Ic, Mesías;
Leyva‐Parra, Luis;
Merino, Gabriel

Publication type:

Article

Earth-abundant Ni-Zn nanocrystals for efficient alkyne semihydrogenation catalysis.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58838-8

By:

Clarysse, Jasper;
Silva, Jordan De Jesus;
Xing, Yunhua;
Zhang, Seraphine B. X. Y.;
Docherty, Scott R.;
Yazdani, Nuri;
Yarema, Maksym;
Copéret, Christophe;
Wood, Vanessa

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

Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization.

Published in:

BMC Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s12859-025-06072-w

By:

Zhang, Kaiwei;
Lin, Yange;
Wu, Guangcheng;
Ren, Yuxiang;
Zhang, Xuecang;
Wang, Bo;
Zhang, Xiao-Yu;
Du, Weitao

Publication type:

Article

Impact of Hydrogen Vacancies on Non‐Radiative Recombination in Metal‐Halide Perovskites.

Published in:

Angewandte Chemie, 2025, v. 137, n. 19, p. 1, doi. 10.1002/ange.202503394

By:

Zhou, Wencai;
Yang, Xiqi;
Zhou, Rongkun;
Huang, He;
He, Yongcai;
Chen, Xiaoqing;
Qian, Cheng;
Zheng, Zilong;
Yan, Hui

Publication type:

Article

Unusual 1,1‐Dicarboxylation Selectivity in the Domino Hydrocarboxylation of Alkynes with Formate and Application in Polyimide Photoresists.

Published in:

Angewandte Chemie, 2025, v. 137, n. 19, p. 1, doi. 10.1002/ange.202502920

By:

Sun, Yaxin;
Yang, Peng;
Liu, Jianbiao;
Liu, Pin;
Wang, Xu;
Zhou, Jianrong Steve;
Tang, Bo

Publication type:

Article

Crystalline Water Structure in Room‐Temperature Clathrate State: Hydrogen‐Bonded Pentagonal Rings.

Published in:

Small Structures, 2025, v. 6, n. 5, p. 1, doi. 10.1002/sstr.202400594

By:

Chen, Ching‐Hsiu;
Hsu, Wei‐Hao;
Oishi‐Tomiyasu, Ryoko;
Lee, Chi‐Cheng;
Chu, Ming‐Wen;
Hwang, Ing‐Shouh

Publication type:

Article

Methylene Blue Dye Removal from Water by Neem Leaf (Azadirachta indica) Adsorbent.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202200069

By:

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

Publication type:

Article

Single‐molecule Magnet Properties of Silole‐ and Stannole‐ligated Erbium Cyclo‐octatetraenyl Sandwich Complexes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 17, p. 1, doi. 10.1002/chem.202500011

By:

De, Siddhartha;
Mondal, Arpan;
Chen, Yan‐Cong;
Tong, Ming‐Liang;
Layfield, Richard A.

Publication type:

Article

Hysteresis Photomodulation within Photochromic Assemblies of [Dy(Tp2−py)F]+ Single‐Molecule Magnets : Influence of the Supramolecular Magnetic Couplings.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 16, p. 1, doi. 10.1002/chem.202404274

By:

El Beyrouti, Nour;
Houard, Felix;
Valverde‐Muñoz, Francisco Javier;
Caussin, Louis;
Hojorat, Maher;
Cordier, Marie;
Trzop, Elzbieta;
Rigaut, Stéphane;
Le Guennic, Boris;
Bernot, Kévin;
Norel, Lucie

Publication type:

Article

H©Li4Au4−: Planar Tetracoordinate Hydrogen in an Electrostatic Interaction Dominated Superhalogen Anion.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 7, p. 1, doi. 10.1002/chem.202403790

By:

Jin, Bo;
Wang, Ying‐Jin

Publication type:

Article

Machine Learning Interatomic Potentials for Heterogeneous Catalysis.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401148

By:

Tang, Deqi;
Ketkaew, Rangsiman;
Luber, Sandra

Publication type:

Article

Quantum Information Patterns Between Atoms in a Molecule.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202400819

By:

Van Hende, Daria;
Van der Stichelen, Ruben;
Bultinck, Patrick;
Acke, Guillaume

Publication type:

Article

Stimuli‐Induced Fluorescence Switching in Azine‐Containing Fluorophores Displaying Resonance‐Stabilized ESIPT Emission.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 56, p. 1, doi. 10.1002/chem.202402448

By:

Stoerkler, Timothée;
Ulrich, Gilles;
Retailleau, Pascal;
Achelle, Sylvain;
Laurent, Adèle D.;
Jacquemin, Denis;
Massue, Julien

Publication type:

Article

Phase Transition Control in Molecular Solids via Complementarity of Hydrogen‐Bond Strength.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 42, p. 1, doi. 10.1002/chem.202401395

By:

Du, Shan‐Nan;
Deng, Wei;
Liu, Jia‐Chuan;
Chen, Yan‐Cong;
Yao, Chan‐Ying;
Zhou, Ying‐Qian;
Wu, Si‐Guo;
Liu, Jun‐Liang;
Tong, Ming‐Liang

Publication type:

Article

Unravelling the Mechanism of CO2 Activation: Insights Into Metal‐Metal Cooperativity and Spin‐Orbit Coupling with {3d–4f} Catalysts.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401796

By:

Dua, Purva;
Sen, Asmita;
Rajaraman, Gopalan

Publication type:

Article

Multiple Bonding in AeN− (Ae=Ca, Sr, Ba).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400714

By:

Cui, Li‐Juan;
Liu, Yu‐Qian;
Wang, Meng‐Hui;
Yan, Bing;
Pan, Sudip;
Cui, Zhong‐Hua;
Frenking, Gernot

Publication type:

Article

Recent Developments of Nontraditional Single‐Molecule Toroics.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202304369

By:

Li, Xiao‐Lei;
Ma, Zhifang;
Tang, Jinkui

Publication type:

Article

Magneto‐Structural Correlation of Five‐Coordinate Trigonal Bipyramidal High Spin Cobalt(II) Complexes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202400336

By:

Zhang, Peng;
Tian, Yao‐Cheng;
Wang, Zhenxing;
Lee, Way‐Zen;
Ye, Shengfa

Publication type:

Article

δ‐Bonding and Spin‐Orbit Coupling Make SrAg4Sb2 a Topological Insulator.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202303679

By:

Morgan, H. W. T.;
Laderer, W. T.;
Alexandrova, A. N.

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

Emergent Noncentrosymmetry and Piezoelectricity Driven by Oxygen Octahedral Rotations in n = 2 Dion-Jacobson Phase Layer Perovskites.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 12, p. 1930, doi. 10.1002/adfm.201504046

By:

Strayer, Megan E.;
Gupta, Arnab Sen;
Akamatsu, Hirofumi;
Lei, Shiming;
Benedek, Nicole A.;
Gopalan, Venkatraman;
Mallouk, Thomas E.

Publication type:

Article

A novel Ru (II) complex with high absorbance coefficient: efficient sensitizer for dye-sensitized solar cells.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 7, p. 9345, doi. 10.1007/s10854-021-05598-y

By:

Jamshidvand, Arezoo;
Keshavarzi, Reza;
Mirkhani, Valiollah;
Moghadam, Majid;
Tangestaninejad, Shahram;
Mohammadpoor-Baltork, Iraj;
Afzali, Niloufar;
Nematollahi, Javad;
Amini, Mina

Publication type:

Article

The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03149-2

By:

Tiwari, Suresh;
Subramanian, Ranga

Publication type:

Article

Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03104-1

By:

Dash, Manas Ranjan;
Muthiah, Balaganesh;
Mishra, Subhashree Subhadarsini

Publication type:

Article

Three isoelectronic families of X4Y4 cubic systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 2, p. 1, doi. 10.1007/s00214-024-03091-3

By:

Brumas, Véronique;
Evangelisti, Stefano;
Ben Amor, Nadia

Publication type:

Article

Optimal clustering for quantum refinement of biomolecular structures: Q|R#4.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03046-0

By:

Wang, Yaru;
Kruse, Holger;
Moriarty, Nigel W.;
Waller, Mark P.;
Afonine, Pavel V.;
Biczysko, Malgorzata

Publication type:

Article

Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 3, p. 1, doi. 10.1007/s00214-023-02967-0

By:

Mó, Otilia;
Alkorta, Ibon;
Guillemin, Jean-Claude;
Yáñez, Manuel

Publication type:

Article