Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Efficient stabilization of cyanonaphthalene by fast radiative cooling and implications for the resilience of small PAHs in interstellar clouds
After decades of searching, astronomers have recently identified specific Polycyclic Aromatic
Hydrocarbons (PAHs) in space. Remarkably, the observed abundance of cyanonaphthalene …
Hydrocarbons (PAHs) in space. Remarkably, the observed abundance of cyanonaphthalene …
Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies
There is a consensus that the interaction of organic molecules with the surfaces of naturally-
occurring minerals might have played a crucial role in chemical evolution and …
occurring minerals might have played a crucial role in chemical evolution and …
Describing noncovalent interactions beyond the common approximations: how accurate is the “gold standard,” CCSD (T) at the complete basis set limit?
We have quantified the effects of approximations usually made even in accurate CCSD
(T)/CBS calculations of noncovalent interactions, often considered as the “gold standard” of …
(T)/CBS calculations of noncovalent interactions, often considered as the “gold standard” of …
Accurate biomolecular structures by the nano-LEGO approach: Pick the bricks and build your geometry
The determination of accurate equilibrium molecular structures plays a fundamental role for
understanding many physical–chemical properties of molecules, ranging from the precise …
understanding many physical–chemical properties of molecules, ranging from the precise …
Identification of an iridium-containing compound with a formal oxidation state of IX
One of the most important classifications in chemistry and within the periodic table is the
concept of formal oxidation states,,,. The preparation and characterization of compounds …
concept of formal oxidation states,,,. The preparation and characterization of compounds …
The intrinsic strength of the halogen bond: Electrostatic and covalent contributions described by coupled cluster theory
36 halogen-bonded complexes YX⋯ ARm (X: F, Cl, Br; Y: donor group; ARm acceptor
group) have been investigated at the CCSD (T)/aug-cc-pVTZ level of theory. Binding …
group) have been investigated at the CCSD (T)/aug-cc-pVTZ level of theory. Binding …
Toward spectroscopic accuracy for the structures of large molecules at DFT cost: Refinement and extension of the nano-LEGO approach
The SE100 database collecting accurate equilibrium geometries of medium size molecules
obtained by the semiexperimental (SE) approach has been extended to species containing …
obtained by the semiexperimental (SE) approach has been extended to species containing …
The many facets of chalcogen bonding: Described by vibrational spectroscopy
A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …
Efficient and accurate prediction of nuclear magnetic resonance shielding tensors with double-hybrid density functional theory
Analytic calculation of nuclear magnetic resonance chemical shielding tensors, based on
gauge-including atomic orbitals, is implemented for double-hybrid density functional theory …
gauge-including atomic orbitals, is implemented for double-hybrid density functional theory …