Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

© 2014 © 2014 Taylor & Francis.A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Link_to_subscribed_fulltex

Safety and side effects of non-pharmacological interventions as a therapy for cancer

Persons diagnosed with cancer are increasingly using non-pharmacological interventions as a therapy for cancer, either independently or in addition to usual medical treatment. Within mainstream medical systems, information availability and access to these therapies is generally limited and patients’ usage is commonly self-initiated. Self-initiation raises issues regarding personal safety, efficacy of the intervention, and the minimisation of potential side effects. A search was undertaken to identify relevant scientific literature related to the use of 15 non-pharmacological interventions widely used in cancer populations as therapy: acupuncture, biofeedback, exercise, meditation, music, visualization/guided imagery, yoga, kinesiology, massage, reflexology, healing touch, Qigong, Reiki, and transcutaneous electrical nerve stimulation. These interventions were classified as mind-body, touch-based or energy-based therapies. This literature search was not intended to be a systematic review, but a comprehensive assessment of current scientific publications relating to the safety and side effects of each intervention. This chapter reveals that such interventions had been used in a number of different countries worldwide, in a variety of cancer populations, to address approximately 23 different symptoms associated with the experience of cancer. For all of the interventions reviewed, the recorded occurrence of side effects was minimal. Safety issues and precautions were rarely discussed in the literature relating to these non-pharmacological therapies, apart from the literature relating to the use of exercise. For hospitals considering the use of non-pharmacological interventions, a framework to facilitate the safe administration of non-pharmacological interventions as a therapy for cancer is presented. There are six main elements of this framework: the considered selection of non-pharmacological interventions, recruitment of quality practitioners, provision of oncology education and preparation for the care of persons with cancer, the use of clinical practice guidelines for each intervention, careful monitoring of persons receiving non-pharmacological interventions, and adherence to the principles of occupational health and safety. It is important that these elements are addressed by hospitals offering non-pharmacological interventions. In addition, the provision of detailed and accurate information to enable patients to continue certain therapies independently and after hospitalisation is also essential