Results 91 to 100 of about 297,991 (240)

Raw DFT calculations

Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
openaire   +1 more source

Charge density analysis in semiconducting charge transfer complexes: a comparison between experiment and DFT calculations [PDF]

, 2000
Claudine Katan, Philippe Rabiller, L. Toupet, M. Souhassou, N. K. Hansen, Claude Lecomte   +5 more
openalex   +1 more source

The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates

Molecules
Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo, Yosi Febrita, Okto Dinaryanto, Wojciech Gierlotka, Ing-Song Yu   +4 more
doaj   +1 more source

DFT calculations on KTiOPO₄(KTP) used in nonlinear optics [PDF]

, 2000
Karlheinz Schwarz, Peter Blaha, Patrice Delarue, Claude Lecomte, V. Jennings, P. A. Thomas   +5 more
openalex   +1 more source

GIAO‐HF/DFT calculation of 13C and 15N chemical shifts for studying tautomerism and intramolecular hydrogen bonding in 2,3‐disubstituted quinoxalines [PDF]

, 2000
E. Kleinpeter, L. Hilfert, A. Koch
openalex   +1 more source

Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations [PDF]

, 2001
Axel Diefenbach, F. Matthias Bickelhaupt
openalex   +1 more source

Reaction between N-Alkylhydroxylamines and Chiral Enoate Esters: More Experimental Evidence for a Cycloaddition-like Process, a Rationale Based on DFT Theoretical Calculations, and Stereoselective Synthesis of New Enantiopure β-Amino Acids [PDF]

, 2002
Albertina G. Moglioni, Elena Muray, José A. García del Castillo, Ángel Álvarez‐Larena, Graciela Y. Moltrasio, Vicenç Branchadell, Rosa M. Ortuño   +6 more
openalex   +1 more source

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations [PDF]

, 2002
Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu, Rosa Caballol   +3 more
openalex   +1 more source

Higher-order equivariant neural networks for charge density prediction in materials

npj Computational Materials
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing ...
Teddy Koker, Keegan Quigley, Eric Taw, Kevin Tibbetts, Lin Li   +4 more
doaj   +1 more source

Neutral and Cationic [Bis(η¹‐amidosilyl)‐η⁵‐cyclopentadienyl]titanium and ‐zirconium Complexes: Synthesis, X‐ray Molecular Structures and DFT Calculations [PDF]

, 2003
Jesús Cano, Pascual Royo, Heiko Jacobsen, Olivier Blacque, Heinz Berke, Eberhardt Herdtweck   +5 more
openalex   +1 more source