Works about NATURAL orbitals

Results: 916

A Computational Exploration on the Antioxidant Activity of Vanillic Acid and Its Derivatives.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 6, p. 807, doi. 10.1142/S2737416524500856

By:

E., Athira;
Davis, Shinta;
Sunil, Sofia Rachel;
Gopika Krishnan, G. S.;
S., Akhila Darsan;
Rajan, Vijisha K.

Publication type:

Article

Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation.

Published in:

Polycyclic Aromatic Compounds, 2025, v. 45, n. 3, p. 390, doi. 10.1080/10406638.2024.2407964

By:

R., Sukanya;
M., Jini Pramila;
D., Arul Dhas

Publication type:

Article

Superacidic Properties of Protonated PtFn (n = 1–6) and Their Ability to Form Supersalts: DFT Study.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300084

By:

Singh, Vijay;
Soni, Anil Kumar;
Shukla, Dharmesh Vikram;
Upadhyay, Ajay Kumar;
Pandey, Anoop Kumar

Publication type:

Article

Fine Tuning of Hybridized Local and Charge‐Transfer Excited States and Luminescence in Carbazole/Benzothiadiazole Isomeric Emitters by Varying Linking Mode.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 20, p. 1, doi. 10.1002/chem.202500287

By:

Xie, Lijuan;
Dai, Hao;
Liu, Di;
Li, Jiuyan;
Jin, Jing;
Wang, Jiahui

Publication type:

Article

Methyl‐π Interactions. Nature of Bonding and Limits of Strength.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 19, p. 1, doi. 10.1002/chem.202404712

By:

Scheiner, Steve

Publication type:

Article

Inter‐ and Intra‐Molecular Charge Redistributions in H‐Bonded Cyanuric AcidMelamine (CAM) Networks: Insight From Core Level Spectroscopy and Natural Bond Orbital Analysis.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 11, p. 1, doi. 10.1002/chem.202403782

By:

Toffoli, Daniele;
Costantini, Roberto;
Bernes, Elisa;
Nardi, Lorys Di;
Balducci, Gabriele;
Viola, Elisa;
Fronzoni, Giovanna;
Cossaro, Albano;
Lanzilotto, Valeria

Publication type:

Article

The Effect of Hyperconjugation and Hydrogen Bonding on the Conformers of Methylated Monosaccharides.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 70, p. 1, doi. 10.1002/chem.202403166

By:

Whiteside, Juliette C.;
Insausti, Aran;
Ma, Jiarui;
Hazrah, Arsh S.;
Jäger, Wolfgang;
Xu, Yunjie

Publication type:

Article

Tetrel Bond Affects the Self‐Assembly of Acetylcholine and its Analogues and is an Ancillary Interaction in Protein Binding.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202401824

By:

Daolio, Andrea;
Calabrese, Miriam;
Pizzi, Andrea;
Lo Iacono, Cristina;
Demitri, Nicola;
Beccaria, Roberta;
Gomila, Rosa M.;
Frontera, Antonio;
Resnati, Giuseppe

Publication type:

Article

Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118

By:

Gosch, Matthew A.;
Wilson, David J. D.

Publication type:

Article

The Perfluoro‐o‐phenylene‐mercury Trimer [Hg(o‐C6F4)]3 – a Textbook Example of Phase‐Dependent Structural Differences.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401575

By:

Giricheva, Nina I.;
Tverdova, Natalya V.;
Otlyotov, Arseniy A.;
Lamm, Jan‐Hendrik;
Girichev, Georgiy V.;
Mitzel, Norbert W.

Publication type:

Article

Synthesis and Structure of the Small Superelectrophile [C2(OH)2Me2]2+.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202400354

By:

Virmani, Alan;
Jessen, Christoph;
Kornath, Andreas J.

Publication type:

Article

Regiodivergent Synthesis of 4‐ and 5‐Sulfenyl Oxazoles from Alkynyl Thioethers.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202401465

By:

Sekar, Prakash;
Gupta, Aniket;
English, Laura E.;
Rabbitt, Clare E.;
Male, Louise;
Jupp, Andrew R.;
Davies, Paul W.

Publication type:

Article

Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202400966

By:

Buchner, Magnus R.;
Kreuzer, Lukas K.;
Thomas‐Hargreaves, Lewis R.;
Müller, Matthias;
Ivlev, Sergei I.;
Frenking, Gernot;
Pan, Sudip

Publication type:

Article

Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068

By:

Shaaban, Tamara;
Réal, Florent;
Maurice, Rémi;
Vallet, Valérie

Publication type:

Article

Preparation of a Compound with a SiII−SiIV−SiII Bonding Arrangement.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 14, p. 1, doi. 10.1002/chem.202303113

By:

Kushvaha, Saroj Kumar;
Kallenbach, Paula;
Gorantla, Sai Manoj N. V. T.;
Herbst‐Irmer, Regine;
Stalke, Dietmar;
Roesky, Herbert W.

Publication type:

Article

Unveiling the Anomaly of Reduction of Carborane‐bis‐silylene‐Stabilised Silylone/Germylone Leading to Unusual Oxidation of Si0/Ge0 to SiI/GeI with EDA‐NOCV Analyses.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 10, p. 1, doi. 10.1002/chem.202303355

By:

Suthar, Sonam;
Mondal, Kartik Chandra

Publication type:

Article

Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π‐Backbonding.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302247

By:

Kawa, Sebastian;
Knorke, Harald;
Jin, Jiaye;
Rohdenburg, Markus;
Asmis, Knut R.;
Tonner‐Zech, Ralf;
Bernhardt, Eduard;
Jenne, Carsten;
Finze, Maik;
Warneke, Jonas

Publication type:

Article

Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron‐Density Acceptors.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302176

By:

Calabrese, Miriam;
Gomila, Rosa M.;
Pizzi, Andrea;
Frontera, Antonio;
Resnati, Giuseppe

Publication type:

Article

Dual Chalcogen‐Bonding Interactions for the Conformational Control of Urea.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302139

By:

Inoue, Takumi;
Ota, Moe;
Amijima, Yui;
Takahashi, Haru;
Hamada, Shohei;
Nakamura, Seikou;
Kobayashi, Yusuke;
Sasamori, Takahiro;
Furuta, Takumi

Publication type:

Article

Coordination Behavior of the Tellurium Incorporated Mercuraazametallamacrocycle and Investigation of d10⋅⋅⋅d10 Interactions between Closed Shell (Ag+ Hg2+) Metal Ions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 50, p. 1, doi. 10.1002/chem.202301322

By:

Raju, Saravanan;
Singh, Harkesh B.;
Kumar, Sangit;
Butcher, Ray J.

Publication type:

Article

Bonding Situation of σ‐E−H Complexes in Transition Metal and Main Group Compounds.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201920

By:

Ríos, Pablo;
Conejero, Salvador;
Fernández, Israel

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

Elucidation of structural, optical, mechanical, dielectric, DFT and nonlinear optical response of 2-amino-1-methyl-5H-imidazol-4-one single crystal.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 22, p. 17988, doi. 10.1007/s10854-022-08660-5

By:

Monisha, S. S.;
Sindhusha, S.;
bai, S. Jeslin Sunitha

Publication type:

Article

Investigation on the crystal growth, physicochemical, quantum chemical, and third harmonic generation properties of diisopropylammonium hydrogen phthalate single crystal.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 21, p. 16923, doi. 10.1007/s10854-022-08572-4

By:

Gino, D. J.;
Sidden, Chinnasami;
Paulraj, Rajesh;
Ajitha, S.;
Somaily, H. H.

Publication type:

Article

Synthesis, spectral characterisation, third-order nonlinear optical properties and quantum chemical studies on (E)-4-bromo-N'-(2,4-dimethoxybenzylidene)benzohydrazide crystal for optoelectronics applications.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 10, p. 7883, doi. 10.1007/s10854-022-07938-y

By:

Saraswathi, V.;
Agilan, S.;
Muthukumarasamy, N.;
Uthayakumar, M.;
Velauthapillai, Dhayalan;
Vinitha, G.

Publication type:

Article

Crystal growth and characterization of 2-amino-6-methylpyridinium p-chlorobenzoate dihydrate single crystal: a novel third-order nonlinear optical material for optoelectronic applications.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 7, p. 4598, doi. 10.1007/s10854-021-07650-3

By:

Kaliammal, R.;
Parvathy, G.;
Ravi, G.;
Kumar, V. Mohan;
Kumar, M. Krishna;
Sudhahar, S.

Publication type:

Article

Computational and experimental investigations of a cyano group containing novel small molecule organic semiconductor.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 11, p. 14749, doi. 10.1007/s10854-021-06030-1

By:

Yorur Goreci, C.;
Kazici, M.;
Bozar, S.;
Gokce, H.;
Gunes, S.

Publication type:

Article

Thermal kinetics, 3D-FMOs and spectral phase matching of 2-aminopyridinium diphenylacetate diphenylacetic acid crystal.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 17, p. 14512, doi. 10.1007/s10854-020-04011-4

By:

Jauhar, RO. MU.;
Era, Paavai;
Vivek, P.

Publication type:

Article

Facile synthesis of naphthalene diimide (NDI) derivatives: aggregation-induced emission, photophysical and transport properties.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 5, p. 4310, doi. 10.1007/s10854-020-02986-8

By:

Kumari, Neelam;
Naqvi, Samya;
Ahuja, Mehak;
Bhardwaj, Komal;
Kumar, Rachana

Publication type:

Article

Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide single crystal.

Published in:

Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 13, p. 11931, doi. 10.1007/s10854-019-01541-4

By:

Uthaya Kumar, M.;
Pricilla Jeyakumari, A.;
Anbalagan, G.;
Shinde, Vandana;
Sriram, S.

Publication type:

Article

Photoluminescence and impedance properties of rare-earth doped (K0.5Na0.5)NbO3 lead-free ceramics.

Published in:

Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 1, p. 9, doi. 10.1007/s10854-018-0328-y

By:

Shi, Wenming;
Feng, Yao;
Lu, Tongyou;
Lu, Ying;
Shen, Juan;
Xue, Jing;
Du, Juan;
Fu, Peng;
Hao, Jigong;
Li, Wei

Publication type:

Article

Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH2: a comprehensive DFT-D study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03182-9

By:

Brahimi, Nawal;
Moumeni, Hayet;
Nemamcha, Abderrafik;
Boudjahem, Ines;
Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

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.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03168-z

By:

Mohammadi, Marziyeh;
Sharifi, Fatemeh;
Khanmohammadi, Azadeh

Publication type:

Article

Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03164-3

By:

Mekarba, Nihad;
Krid, Ferial;
Belhocine, Youghourta;
Bouhadiba, Abdelaziz;
Rahali, Seyfeddine;
Paularokiadoss, Francisxavier;
Ben Said, Ridha;
Sbei, Najoua;
Seydou, Mahamadou

Publication type:

Article

A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03157-2

By:

Madadi Mahani, Nosrat

Publication type:

Article

A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03146-5

By:

Yuvarani, S.;
Abiram, A.;
Praveena, G.

Publication type:

Article

Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 8, p. 1, doi. 10.1007/s00214-024-03137-6

By:

Gholiee, Yasin

Publication type:

Article

Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03109-w

By:

Maleki, Afsaneh;
Esmaielzadeh, Sheida;
Fakhraee, Sara

Publication type:

Article

Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03098-w

By:

Hussain, Wajid;
Ali, Hafiz Saqib;
Iqbal, Muhammad Shahid;
Bashir, Muhammad Rashid;
Khan, Maroof Ahmad;
Hanif, Muhammad;
Sandali, Yahya;
Irfan, Ahmad;
Li, Hui

Publication type:

Article

Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 3, p. 1, doi. 10.1007/s00214-024-03094-0

By:

Pati, Anindita;
Kundu, T. K.;
Pal, Snehanshu

Publication type:

Article

Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03072-y

By:

Mohammadi, Marziyeh;
Alirezapour, Fahimeh;
Khanmohammadi, Azadeh

Publication type:

Article

Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02973-2

By:

Pal, Ranita;
Jana, Gourhari;
Chattaraj, Pratim Kumar

Publication type:

Article

An exotic 3-center/4-electron carbon–carbon pi long-bond: Is it tangible?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 3, p. 1, doi. 10.1007/s00214-023-02968-z

By:

Singh, Narinder;
Vikas

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

Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02948-9

By:

Yazarloo, Sahar;
Zardoost, Mohammad Reza

Publication type:

Article

Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02931-4

By:

Khalili, Behzad;
Heydari, Soheil;
Ghauri, Khatereh

Publication type:

Article

A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 8, p. 1, doi. 10.1007/s00214-022-02896-4

By:

Mohammadi, Marziyeh;
Hoseinpour, Fatemeh;
Khanmohammadi, Azadeh

Publication type:

Article

The reliability of the small-core lanthanide effective core potentials.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02867-9

By:

Bauschlicher Jr, Charles W.

Publication type:

Article

A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 2, p. 1, doi. 10.1007/s00214-022-02868-8

By:

Nguyen, Huu Tho;
Bui, Thanh Q.;
Nhat, Pham Vu;
Lan, Do Thi Phuong;
Nhung, Nguyen Thi Ai

Publication type:

Article

DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02813-1

By:

Mohammadi, Marziyeh;
Alirezapour, Fahimeh;
Khanmohammadi, Azadeh

Publication type:

Article