Accurate molecular polarizabilities with coupled cluster theory and machine learning
The molecular dipole polarizability describes the tendency of a molecule to change its
dipole moment in response to an applied electric field. This quantity governs key intra-and …
dipole moment in response to an applied electric field. This quantity governs key intra-and …
Double perturbation theory: a powerful tool in computational coordination chemistry
J Autschbach, T Ziegler - Coordination chemistry reviews, 2003 - Elsevier
Quantum mechanical double perturbation theory offers a route to access a large variety of
important chemical and physical molecular properties. The properties that are considered …
important chemical and physical molecular properties. The properties that are considered …
Molecular and crystal design of nonlinear optical organic materials
KY Suponitsky, TV Timofeeva… - Russian chemical …, 2006 - iopscience.iop.org
The results of theoretical and experimental studies on the second-order molecular and
crystal nonlinear optical susceptibilities of organic and several classes of organoelement …
crystal nonlinear optical susceptibilities of organic and several classes of organoelement …
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water
Electrolytes interact with water in many ways: changing dipole orientation, inducing charge
transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous …
transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous …
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method
The long-range correction (LC) scheme for the exchange functional of density-functional
theory (DFT) was combined with the coupled-perturbed Kohn–Sham (CPKS) method to …
theory (DFT) was combined with the coupled-perturbed Kohn–Sham (CPKS) method to …
[PDF][PDF] Natural Bond Orbital (NBO) population analysis of 1-azanapthalene-8-ol
R Gangadharan, S Sampath Krishnan - Acta Physica Polonica A, 2014 - bibliotekanauki.pl
The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density
functional model with 6-31G (d, p) basis set by Gaussian program. The results from natural …
functional model with 6-31G (d, p) basis set by Gaussian program. The results from natural …
Conformational fidelity and hydrogen bond associability of L-histidine with sulfamate anion studied through XRD, quantum chemical, spectroscopic and molecular …
A Zochedh, A Shunmuganarayanan… - Journal of Molecular …, 2023 - Elsevier
Abstract L-histidinium sulfamate,(C 6 H 10 N 3 O 2)+. SO 3 NH 2−, crystallizes in the
orthorhombic space group, P2 1 2 1 2 1, with four molecules per unit cell. The asymmetric …
orthorhombic space group, P2 1 2 1 2 1, with four molecules per unit cell. The asymmetric …
Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] …
In this present work, the target compound, 2-amino-4-(4-nitrophenyl)− 5, 6-dihydrobenzo [h]
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
Nanoring structure and optical properties of Ga8As8
After several initial geometric configurations are relaxed, a ring structure of Ga8As8 cluster is
found by first-principles calculations. It is shown that GaAs bond lengths are somewhat …
found by first-principles calculations. It is shown that GaAs bond lengths are somewhat …
[图书][B] Atomic and molecular photoabsorption: absolute total cross sections
J Berkowitz - 2002 - books.google.com
Atomic and Molecular Photoabsorption, Volume 1 describes and catalogs available spectral
information relevant to how common gases interact with sunlight and other sources of …
information relevant to how common gases interact with sunlight and other sources of …