Enantiopure turbo chirality in small organic molecules, without other chiral elements, is a fascinating topic that has garnered significant interest within the chemical and materials science community. However, further research into application of this concept have been severely limited by lack effective asymmetric tools. To date, only few enantiomers targets isolated, these were obtained through physical separation using HPLC, typically on milligram scales. In work, we report first approach...

The parallel on-the-fly Crystal algorithm is a new, efficient global search that has found utility in exploring the single-state potential energy surfaces and conical intersection seam spaces of wide range molecules gas phase. Despite its major developments, application to complex molecular systems, especially condensed phase, remains challenging due high dimensionality configurational space. In this work, we address challenge extend applicability reaction discovery large, photoswitches This...

The parallel on-the-fly Crystal algorithm is a new, efficient global search that has found utility in exploring the single-state potential energy surfaces and conical intersection seam spaces of wide range molecules gas phase. Despite its major developments, application to complex molecular systems, especially condensed phase, remains challenging due high dimensionality configurational space. In this work, we address challenge extend applicability reaction discovery large, photoswitches This...

The parallel on-the-fly Crystal algorithm is a new, efficient global search for exploring the single-state potential energy surfaces and conical intersection seam spaces of wide range molecules. Despite major developments, its application to complex molecular systems, especially in condensed phase, remains challenging due high dimensionality configurational space. In this work, we address challenge extend applicability reaction discovery large, photoswitches phase. This achieved by explicit...

We have developed an algorithm to detect holes in multi-dimensional real-valued surfaces-such as the potential energy surfaces (PESs) that describe nuclear motion of molecules context Born-Oppenheimer approximation. For our purposes, a PES "hole" is defined unphysical saddle point, beyond which drops (typically) without limit negative infinity. are numerical artifacts can arise when fitting functional forms discrete ab initio data-even data high quality, and/or for comparatively few degrees...

Potential energy surfaces (PESs) play an indispensable role in molecular dynamics but are notoriously difficult to flesh out properly large-dimensional spaces. In particular, the undetected presence of PES holes, i.e., unphysical saddle points beyond which potential drops arbitrarily, can have devastating effects on both classical and quantum calculations. this study, Crystal algorithm is developed as a tool for efficiently accurately finding well legitimate points, even very configuration...

In this article, we use momentum-symmetrized phase-space Gaussians to calculate the vibrational energy eigenstates of OCHCO+ cation. A potential surface provided by Bowman's group was used, albeit refit a sixth order anharmonic force field. We have developed "Crystal" algorithm implement various basis set truncation strategies for our calculations. These calculations were performed using SwitchBLADE code, designed group, which constructs and diagonalizes Hamiltonian matrix in compute...

Abstract In this work, the code, developed previously by authors to find “holes” as well legitimate transition states in existing potential energy surface (PES) functions [ JPC Lett. 11 , 6468 (2020)], is retooled perform on‐the‐fly “direct dynamics”‐type PES explorations, automatic construction of new functions. all these contexts, chief advantage over other methods its ability globally map PES, thereby determining most relevant regions configuration space quickly and reliably—even when...

The ongoing shift toward clean, sustainable energy is a primary driving force behind hydrogen fuel research. Safe and effective storage of major challenge (particularly for mobile applications) requires detailed understanding the atomic level interactions with its host materials. light mass hydrogen, however, implies that quantum effects are important, so dynamical treatment required to properly account these in computational simulations. As one such example, we describe herein exchange...

Abstract The general valence force field has been employed to evaluate constants for some square‐planar type anions e.g. XY (X = Pd, Pt or Au; Y Cl Br; n 1 2) and ICl . Bond polarizability derivatives, from Lippincott Nagarajan, Long Plane, have evaluated compared with the experimental results. Theoretically determined bond orders also experimentally estimated values.

Abstract In the evolving landscape of Large Language Models (LLMs) such as GPT-4, effectiveness methodologies like In-Context Learning (ICL) and "Chain Thought" (CoT) has been recognized for enhancing AI comprehension interaction. These approaches align with prompt engineering principles—emphasizing clarity, role-prompting, structured design to reduce grammatical complexity use familiar language, thus improving LLMs' interpretative accuracy response consistency. Our study introduces a...

Conical intersection (CI) seams are configuration spaces of a molecular system where two or more (spin) adiabatic electronic states degenerate in energy. They play essential roles photochemistry because nonradiative decays often occur near the minima seam, i.e., minimum energy CIs (MECIs). Thus, it is important to explore CI and discover MECIs. Although various approaches exist for seam exploration, most them local nature, requiring reasonable initial guesses geometries nuclear gradients...

Abstract The force constants have been calculated for thiazylnalides CISN and BrSN employing general valence field Urey-Dradley field. computed results show some interesting features. mean amplitudes of vibration also at temperatures, O°K, 298.15°K 500°K. These will be helpful the interpretation electron diffraction data whenever available.

Abstract Recently reported Coriolis constants of tetrahedral tetramethyls group IVA metals from the vapour phase IR spectra have been used to determine pseudo-exact force with aid point mass model. The symmetrized for and some molecules ions also computed following thhe L-F approximation method. results are compared exact or those obtained different methods. validity method has tested.

Abstract Mean amplitudes of vibration for 38 tetrahalides and 15 tetraoxides have been computed at temperatures T = 0° K , 298.15 °K T=500°K employing most recent vibrational data. Müller's method has followed in solving the two dimensional Cyvin's secular determinant. The results briefly discussed.

Abstract The vibrational mean amplitudes for bonded as well nonbonded distances have been evaluated AsP3, SbP3, and PAs3 at temperatures : T = 0oK, 298.15oK T=500 oK using recent data. results briefly discussed.

In this work, the Crystal code, developed previously by authors to find “holes” as well legitimate transition states in existing potential energy surface (PES) functions [JPC Lett. 11, 6468 (2020)], is retooled perform on-the-fly “direct dynamics”-type PES explorations, automatic construction of new functions. all these contexts, chief advantage over other methods its ability globally map PES, thereby determining most relevant regions configuration space quickly and reliably—even when...