# QUANTUM CHEMICAL CALCULATIONS

### Spectral analysis and quantum chemical calculations of 4-(2-keto-1 -benzimidazolinyl) piperidine

**quantum**

**chemical**

**calculations**have been performed by using DFT/B3LYP level of theory with standard basis set 6-311++G(d,p) using Gaussian 09W [13] program package, invoking gradient geometry ...

11

### Experimental and quantum chemical calculations on corrosion inhibition of mild steel by two furan derivatives

**Quantum**

**Chemical**Study The geometry optimization and

**quantum**

**chemical**

**calculations**of the studied inhibitors were performed at the B3LYP/6-311++G(d,p) level of DFT using Gaussian09 ...

5

### Vibrational spectra and electrostatic potential surface of 2 fluoro 6 methoxybenzonitrile based on quantum chemical calculations

14

### Ketone physics structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations

12

### Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi

**quantum**

**chemical**

**calculations**can be migrated to the GPU and Phi ...structure

**calculations**, especially methods that include electron correlation, such as density functional theory, ...

7

### The Quantum Chemical Calculations of Serine, Therionine and Glutamine

9

### 4 Chlorotoluene: Spectral studies and quantum chemical calculations

**calculations**with 6-31G(d) basis set at RHF and DFT levels by Zhengyu Zhou et al ...our

**calculations**we have included p-polarization functions on hydrogen ...

14

### Quantum chemical calculations of X ray emission spectroscopy

**calculations**of NEXAFS spectra, there have been far fewer studies of ...the

**chemical**environment is then incorporated empirically by introducing the crystal field splittings and the orbital ...

28

### Crystal structure and quantum chemical calculations of a trimethylaluminium–THF adduct

**Chemical**context Similar to diborane, trimethylaluminium is present as a dimer at room temperature. Analogously, two monomers are connected by two three-center–two-electron bonds bridging both molecules. The ...

7

### Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

21

### Supplementary Materials Computational modeling. All calculations were performed by means of quantum chemical calculations

**calculations**were made under the harmonic approximation on all the optimized structures at the same level of theory with no scaling in order to confirm that the structures correspond to the true minima ...

16

### Ft-Ir, Ft-Raman and Quantum Chemical Calculations of 1-Phenylpyrrole

6

### Synthesis and Quantum Chemical Calculations of 2,4-dioxopentanoic Acid Derivatives - Part I

**calculations**of this study, all

**calculations**were carried out using DFT/B3LYP method with 6-311G(d,p) basis sets of Gaussian program [20]. Optimization of ...

11

### Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations

8

### Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

**quantum**bits (qubits) compared with classi- cal ...computing,

**quantum**devices that integrate thou- sands or more qubits with sufficiently long coherent time have to be developed, which remains a ...

12

### Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin

8

### Intermolecular interactions of zapizolam molecule with gaba receptor: A molecular docking and quantum chemical calculations

6

### Non Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations

10

### Molecular Dynamics Simulation and Quantum Chemical Calculations for the Adsorption of some Thiosemicarbazone (TSC) Derivatives on Mild Steel

13

### Structural and stability investigation of the anticancer drug Cyclophosphamide via quantum chemical calculations :A nanotube drug delivery

11