Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 3

Results: 35

σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 422, doi. 10.1002/jcc.26964

By:

Muhasina, Puthan Veetil;
Parameswaran, Pattiyil

Publication type:

Article

Redox‐active ligands as a challenge for electronic structure methods.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 468, doi. 10.1002/jcc.27013

By:

Rastetter, Ursula;
Jacobi von Wangelin, Axel;
Herrmann, Carmen

Publication type:

Article

Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 456, doi. 10.1002/jcc.26994

By:

Weiser, Jonas;
Cui, Jingjing;
Dewhurst, Rian D.;
Braunschweig, Holger;
Engels, Bernd;
Fantuzzi, Felipe

Publication type:

Article

External fields in conceptual density functional theory.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 442, doi. 10.1002/jcc.26978

By:

Geerlings, Paul;
De Proft, Frank

Publication type:

Article

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 432, doi. 10.1002/jcc.26977

By:

Kumar, Yenamareddy Bhargav;
Pandey, Anwesh;
Kumar, Nandan;
Sastry, G. Narahari

Publication type:

Article

Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 480, doi. 10.1002/jcc.27036

By:

Zhang, Congcong;
Bai, Han;
Hu, Junyuan;
Guo, Kai;
Zhao, Lili

Publication type:

Article

Quantum computing in pharma: A multilayer embedding approach for near future applications.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 406, doi. 10.1002/jcc.26958

By:

Izsák, Róbert;
Riplinger, Christoph;
Blunt, Nick S.;
de Souza, Bernardo;
Holzmann, Nicole;
Crawford, Ophelia;
Camps, Joan;
Neese, Frank;
Schopf, Patrick

Publication type:

Article

Bonding situations in tricoordinated beryllium phenyl complexes.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 397, doi. 10.1002/jcc.26950

By:

Thomas‐Hargreaves, Lewis R.;
Liu, Yu‐Qian;
Cui, Zhong‐Hua;
Pan, Sudip;
Buchner, Magnus R.

Publication type:

Article

The SHARK integral generation and digestion system.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 381, doi. 10.1002/jcc.26942

By:

Neese, Frank

Publication type:

Article

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 367, doi. 10.1002/jcc.26941

By:

Kotaru, Saikiran;
Kähler, Sven;
Alessio, Maristella;
Krylov, Anna I.

Publication type:

Article

Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 355, doi. 10.1002/jcc.26936

By:

Langstieh, Derek R.;
Lyngdoh, Richard H. Duncan;
King, Robert Bruce;
Schaefer, Henry F.

Publication type:

Article

The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 346, doi. 10.1002/jcc.26935

By:

Dubey, Gurudutt;
Singh, Tejender;
Bharatam, Prasad V.

Publication type:

Article

Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 334, doi. 10.1002/jcc.26929

By:

Tomeček, Josef;
Li, Cen;
Schreckenbach, Georg

Publication type:

Article

The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 329, doi. 10.1002/jcc.26928

By:

Lo, Rabindranath;
Mašínová, Anna;
Lamanec, Maximilián;
Nachtigallová, Dana;
Hobza, Pavel

Publication type:

Article

Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III).

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 319, doi. 10.1002/jcc.26927

By:

Raßpe‐Lange, Lukas;
Hoffmann, Alexander;
Gertig, Christoph;
Heck, Joshua;
Leonhard, Kai;
Herres‐Pawlis, Sonja

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 117, doi. 10.1002/jcc.26897
Publication type:: Article

A quick solvation energy estimator based on electronegativity equalization.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 307, doi. 10.1002/jcc.26894

By:

Vyboishchikov, Sergei F.

Publication type:

Article

Quantum chemical rovibrational analysis of aminoborane and its isotopologues.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 298, doi. 10.1002/jcc.26893

By:

Schneider, Moritz;
Rauhut, Guntram

Publication type:

Article

Electrophilicity index revisited.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 278, doi. 10.1002/jcc.26886

By:

Pal, Ranita;
Chattaraj, Pratim Kumar

Publication type:

Article

Cage‐size effects on the encapsulation of P2 by fullerenes.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 268, doi. 10.1002/jcc.26884

By:

Sabater, Enric;
Solà, Miquel;
Salvador, Pedro;
Andrada, Diego M.

Publication type:

Article

Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 261, doi. 10.1002/jcc.26881

By:

Khire, Subodh S.;
Gadre, Shridhar R.

Publication type:

Article

Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 256, doi. 10.1002/jcc.26880

By:

Perumalla, D. Sravanakumar;
Ghorai, Sagar;
Pal, Tanmoy;
Hnyk, Drahomír;
Holub, Josef;
Jemmis, Eluvathingal D.

Publication type:

Article

The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 248, doi. 10.1002/jcc.26875

By:

Morin‐Martinez, Armando A.;
Arcudia, Jessica;
Zarate, Ximena;
Cifuentes‐Quintal, Miguel Eduardo;
Merino, Gabriel

Publication type:

Article

Two‐layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 240, doi. 10.1002/jcc.26871

By:

Yu, Rui;
Yan, Gai‐ru;
Liu, Yu‐qian;
Cui, Zhong‐hua

Publication type:

Article

Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 229, doi. 10.1002/jcc.26870

By:

Kohn, Julia;
Bursch, Markus;
Hansen, Andreas;
Grimme, Stefan

Publication type:

Article

Lewis acid stabilized group 13–15 element analogs of ethylene.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 218, doi. 10.1002/jcc.26867

By:

Pomogaeva, Anna V.;
Lisovenko, Anna S.;
Zavgorodnii, Artem S.;
Timoshkin, Alexey Y.

Publication type:

Article

Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 209, doi. 10.1002/jcc.26861

By:

Schneider, Felipe S. S.;
Caramori, Giovanni F.

Publication type:

Article

Fulleride‐metal η5 sandwich and multi‐decker sandwich complexes: A DFT prediction.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 199, doi. 10.1002/jcc.26860

By:

Anila, Sebastian;
Suresh, Cherumuttathu H.

Publication type:

Article

On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG‐CASSCF study.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 190, doi. 10.1002/jcc.26856

By:

Lu, Jun‐Bo;
Jiang, Xue‐Lian;
Wang, Jia‐Qi;
Hu, Han‐Shi;
Schwarz, W. H. Eugen;
Li, Jun

Publication type:

Article

Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 179, doi. 10.1002/jcc.26855

By:

Luy, Jan‐Niclas;
Henkel, Pascal;
Grigjanis, Daniel;
Jung, Jannis;
Mollenhauer, Doreen;
Tonner‐Zech, Ralf

Publication type:

Article

Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 168, doi. 10.1002/jcc.26854

By:

Rublev, Pavel;
Tkachenko, Nikolay V.;
Boldyrev, Alexander I.

Publication type:

Article

Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clusters.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 159, doi. 10.1002/jcc.26843

By:

Yáñez, Manuel;
Ortíz‐Chi, Filiberto;
Merino, Gabriel;
Alkorta, Ibon

Publication type:

Article

Terminal end‐on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysis.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 149, doi. 10.1002/jcc.26837

By:

Schmitt, Manuel;
Krossing, Ingo

Publication type:

Article

The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 138, doi. 10.1002/jcc.26820

By:

Fan, Dan;
Du, Juan;
Dang, Jingshuang;
Wang, Changwei;
Mo, Yirong

Publication type:

Article

Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neon.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 129, doi. 10.1002/jcc.26817

By:

Li, Hongmin;
Zhou, Yangyu;
Wang, Guanjun;
Zeng, Xiaoqing;
Zhou, Mingfei

Publication type:

Article

Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 3

σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons.

Redox‐active ligands as a challenge for electronic structure methods.

Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand.

External fields in conceptual density functional theory.

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study.

Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis.

Quantum computing in pharma: A multilayer embedding approach for near future applications.

Bonding situations in tricoordinated beryllium phenyl complexes.

The SHARK integral generation and digestion system.

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians.

Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands.

The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway.

Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands.

The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.

Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III).

Issue Information.

A quick solvation energy estimator based on electronegativity equalization.

Quantum chemical rovibrational analysis of aminoborane and its isotopologues.

Electrophilicity index revisited.

Cage‐size effects on the encapsulation of P<sub>2</sub> by fullerenes.

Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach.

Rearrangement of dicarboranyl methyl cation to icosahedral C<sub>3</sub>B<sub>9</sub>H<sub>12</sub><sup>+</sup>: An ab initio dynamics view.

The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH<sub>2</sub> monolayers.

Two‐layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs.

Computational study of ground‐state properties of μ<sub>2</sub>‐bridged group 14 porphyrinic sandwich complexes.

Lewis acid stabilized group 13–15 element analogs of ethylene.

Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions.

Fulleride‐metal η<sup>5</sup> sandwich and multi‐decker sandwich complexes: A DFT prediction.

On the highest oxidation states of the actinoids in AnO<sub>4</sub> molecules (An = Ac – Cm): A DMRG‐CASSCF study.

Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis.

Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network.

Dismantlement of ammonia upon interaction with Be<sub>n</sub> (n ≤ 10) clusters.

Terminal end‐on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysis.

The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions.

Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η<sup>1</sup>‐C<sub>3</sub>O<sub>2</sub> and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neon.