Oppenheim

The implementation of an original Born-Oppenheimer molecular dynamics module is presented, which is able to perform simulations of large and complex condensed phase systems for sufficiently long time scales at the level of density functional theory with hybrid functionals, in the microcanonical (NVE) and canonical (NVT) ensembles. The algorithm is fully integrated in the Crystal code, a program for quantum mechanical simulations of materials, whose peculiarity stems from the use of atom-centered basis functions within a linear combination of atomic orbitals to describe the wave function...

The impact of non-Born-Oppenheimer couplings on the isotopic effects in the reaction of the Cl(2 P) atom with the HD ( v = 0, j = 0) molecule is investigated with our recently developed nonadiabatic time-independent quantum scattering methods, where the full open-shell characteristics are included in the six-state model, and also with the recently developed two-state model solving by time-independent methods, where part of the open-shell characteristic is included. The same reaction is also calculated with the simple adiabatic model using the lowest adiabatic potential energy surface...

Monoclonal antibodies (mAbs) require a high level of purity for regulatory approval and safe administration. High-molecular weight (HMW) species are a common impurity associated with mAb therapies. Hydrophobic interaction chromatography (HIC) resins are often used to remove these HMW impurities. Determination of a suitable HIC resin can be a time and resource-intensive process. In this study, we modeled the chromatographic behavior of seven mAbs across 13 HIC resins using measurements of surface hydrophobicity, surface charge, and thermal stability for mAbs, and hydrophobicity and zeta-potential for HIC resins with high fit quality (adjusted R2  > 0...

School choice initiatives-which empower parents to choose which schools their children attend-are built on the assumptions that parents know what features of a school are most important to their family and that they are capable of focusing on the most important features when they make their decisions. However, decades of psychological research suggest that decision makers lack metacognitive knowledge of the factors that influence their decisions. We sought to reconcile this discrepancy between the policy assumptions and the psychological research...

No abstract text is available yet for this article.

This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a time-resolved megaelectronvolt ultrafast electron diffraction (MeV-UED). We present here our theoretical predictions based on a combination of trajectory surface hopping with XMS-CASPT2 (for the nonadiabatic molecular dynamics) and Born-Oppenheimer molecular dynamics with MP2 (for the athermal ground-state dynamics following internal conversion), coined (NA+BO)MD...

Cardiovascular complications related to cancer therapies are broad and variable in onset. These complications are the leading cause of non-cancer related morbidity and mortality in childhood cancer survivors and can also impact ongoing cancer treatment. Despite this understanding, dedicated cardio-oncology programs are lacking in pediatric cardiology. In an attempt to respond to these concerns, a risk-stratified, comprehensive cardio-oncology program was established to address the cardiovascular needs including prevention, early diagnosis, and management of patients with and at risk for cardiovascular complications of cancer therapy...

No abstract text is available yet for this article.

The pervasive use of social media has raised concerns about its potential detrimental effects on physical and mental health. Others have demonstrated a relationship between social media use and anxiety, depression, and psychosocial stress. In light of these studies, we examined physiological indicators of stress (heart rate to measure autonomic nervous system activation and cortisol to assess activity of the hypothalamic-pituitary-adrenal axis) associated with social media use and investigated possible moderating influences of sex, age, and psychological parameters...

OH radicals are an important constituent of the atmosphere. Therefore, all reactions that act as a source of OH radicals are important. It is known that photo-dissociation of H2 O2 is an important source of OH radicals in the atmosphere. In the present study, using Born-Oppenheimer molecular dynamics simulations, we have shown that the H2 O2 molecule can dissociate thermally on water droplets, as well as on the surface of ice, to form OH radicals. Furthermore, the dissociation of H2 O2 was found to be very fast (less than 50 fs) on the ice surface compared with on the water droplets...

The standard approach for detecting and preventing bots from doing harm online involves CAPTCHAs. However, recent AI research, including our own in this manuscript, suggests that bots can complete many common CAPTCHAs with ease. The most effective methodology for identifying potential bots involves completing image-processing, causal-reasoning based, free-response questions that are hand coded by human analysts. However, this approach is labor intensive, slow, and inefficient. Moreover, with the advent of Generative AI such as GPT and Bard, it may soon be obsolete...

Eliminating the use of critical metals in cathode materials can accelerate global adoption of rechargeable lithium-ion batteries. Organic cathode materials, derived entirely from earth-abundant elements, are in principle ideal alternatives but have not yet challenged inorganic cathodes due to poor conductivity, low practical storage capacity, or poor cyclability. Here, we describe a layered organic electrode material whose high electrical conductivity, high storage capacity, and complete insolubility enable reversible intercalation of Li+ ions, allowing it to compete at the electrode level, in all relevant metrics, with inorganic-based lithium-ion battery cathodes...

No abstract text is available yet for this article.

The panel discussion presented at the New York Psychoanalytic Society and Institute's 1066th Scientific Meeting held on June 8, 2023, takes up aging and dying of an analyst and their impact on patients and on the nature of analytic process. Participants reflect on conflicts and challenges arising with more analysts and patients living to an advanced age, on the unregulated nature of analysts' retirement, and on multilayered meanings of analysts' ethical commitment to their work.

Ni-CeO2 nanoparticles (NPs) are promising nanocatalysts for water splitting and water gas shift reactions due to the ability of ceria to temporarily donate oxygen to the catalytic reaction and accept oxygen after the reaction is completed. Therefore, elucidating how different properties of the Ni-Ceria NPs relate to the activity and selectivity of the catalytic reaction, is of crucial importance for the development of novel catalysts. In this work the active learning (AL) method based on machine learning regression and its uncertainty is used for the global optimization of Ce(4-x) Nix O(8-x) (x = 1, 2, 3) nanoparticles, employing density functional theory calculations...

LTX-315 is a synthetic cationic oncolytic peptide with potent anticancer activity but limited toxicity for non-malignant cells. LTX-315 induces both immunogenic tumor cell death and generation of tumor-specific immune responses in multiple experimental tumor models. Given the central role of dendritic cell (DC) maturation in the induction of antigen-specific immunity, we investigated the effect of LTX-315 treatment on the maturation of tumor-infiltrating DCs (TiDCs) and the generation of anti-melanoma immunity...

We investigate a system of co-oriented active particles interacting only via hydrodynamic and steric interactions in a two-dimensional fluid. We offer a new method of calculating the flow created by any active particle in such a fluid, focusing on the dynamics of flow fields with a high-order spatial decay, which we analyze using a geometric Hamiltonian. We show that when the particles are oriented and the flow has a single, odd power decay, such systems lead to stable, fractal-like aggregation, with the only exception being the force dipole...

Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian Ĥel(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well-known theory of electron translation (Γ') and rotational (Γ″) factors to couple electronic transitions to nuclear motion, we construct a practical phase-space electronic Hamiltonian that depends on both nuclear position and momentum, ĤPS(X,P)...

This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner-Weyl correspondence to map nuclear operators into functions on the classical phase space and the Moyal star product to represent operator multiplication on those functions. These are explained in the body of the paper. The result is a power series in κ2, where κ = (m/M)1/4 is the usual Born-Oppenheimer parameter...

OBJECTIVE: To analyze the effectiveness comparison of external fixator combined with Kirschner wire fixation and Kirschner wire fixation in the treatment of cubitus varus deformity in children. METHODS: A retrospective case-control study was conducted to collect 36 children of postoperative supracondylar humerus fracture complicating cubitus varus deformity between January 2018 and July 2022. Among them, 17 cases were treated with distal humeral wedge osteotomy external fixation combined with Kirschner wire fixation (observation group), and 19 cases were treated with distal humeral wedge osteotomy and Kirschner wire fixation (control group)...