Gaussians for Electronic and Rovibrational Quantum Dynamics.

The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wave packets that generally will have components of electronic and dissociation continua as well as bound-state contributions. The conceptually most straightforward way to overcome this challenge is to treat the electronic and nuclear degrees of freedom on equal quantum-mechanical footing by invoking the BO approximation at all. Explicitly correlated Gaussian (ECG) basis functions have proved successful for non-BO calculations of stationary molecular states and energies, reproducing rovibrational absorption spectra with very high accuracy.

Modeling of High-Harmonic Generation in the C Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods.

We report calculations of the high-harmonic generation spectra of the C fullerene molecule carried out by employing a diverse set of real-time time-dependent quantum chemical methods. All methodologies involve expanding the propagated electronic wave function in bases consisting of the ground and singly excited time-independent eigenstates obtained through the solution of the corresponding linear-response equations. We identify the correlation and exchange effect in the spectra by comparing the results from methods relying on the Hartree-Fock reference determinant with those obtained using approaches based on the density functional theory with different exchange-correlation functionals.

Efficacy of Fractional CO Laser Treatment for Genitourinary Syndrome of Menopause in Short-Term Evaluation-Preliminary Study.

The postmenopausal state covers 40% of modern women's lives and 50-70% of postmenopausal women report GSM symptoms such as vaginal dryness, itching, frequent inflammations, lack of elasticity, or dyspareunia. Consequently, a safe and effective method of treatment is crucial. In a group of 125 patients, a prospective observational study was performed.

Effects of electronic correlation on the high harmonic generation in helium: A time-dependent configuration interaction singles vs time-dependent full configuration interaction study.

In this paper, we investigate the effects of full electronic correlation on high harmonic generation in the helium atom subjected to laser pulses of extremely high intensity. To do this, we perform real-time propagations of helium atom wavefunction using quantum chemistry methods coupled to Gaussian basis sets. Calculations are performed within the real-time time-dependent configuration interaction framework at two levels of theory: time-dependent configuration interaction with single excitations (uncorrelated method) and time-dependent full configuration interaction (fully correlated method).

Ultrasonographic signs of acute ovarian torsion.

Ovarian torsion is defined as partial or complete rotation of the ovarian vascular pedicle and causes obstruction to venous outflow and arterial inflow. Teenage patient was referred to the gynecology ward with pain located in the lower, right abdomen, after an initial misdiagnosis of a dermoid cyst. The patient was diagnosed with a torsion of the right ovarian peduncle.

A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation.

A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and ionization. From the theoretical point of view, this is still a challenging task, as new approaches to solve the time-dependent Schrödinger equation with both good accuracy and efficiency are still emerging. Until recently, the purely numerical methods of real-time propagation of the wavefunction using finite grids have been frequently and successfully used to capture the electron dynamics in small one- or two-electron systems.

Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study.

The phenomenon of DNA hole transport (HT) has attracted of scientists for several decades, mainly due to its potential application in molecular electronics. As electron holes mostly localize on purine bases in DNA, the majority of scientific effort has been invested into chemically modifying the structures of adenine and guanine in order to increase their HT-mediating properties. In this work we examine an alternative, never yet explored, way of affecting the HT efficiency by forcing electron holes to localize on pyrimidine bases and move between them.