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  1. 4601
    “…In this study, we perform the crystal structural screening, prediction and optimization of p-Tol(2)S(2) crystal with quantum mechanical calculations, i.e., density functional theory (DFT) and second-order Møller–Plesset perturbation (MP2) methods. …”
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    Ab initio determination of crystal stability of di-p-tolyl disulfide
  2. 4602
    por Hofmann, Holger F.
    Publicado 2021
    “…However, there is also an upside to the quantum mechanical laws of motion: constructive quantum interferences can actually raise probabilities to values higher than those permitted by classical causality. …”
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    How to put quantum particles on magic bullet trajectories that can hit two targets without a clear line-of-sight
  3. 4603
    “…Furthermore, to improve drug delivery, the cyclodextrin inclusion complex was calculated based on semi-empirical quantum mechanical methods. Terrestriamide/γ−cyclodextrin is the most favorable pathway of inclusion complex formation and could be used to treat COVID-19.…”
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    In silico study of medicinal plants with cyclodextrin inclusion complex as the potential inhibitors against SARS-CoV-2 main protease (M(pro)) and spike (S) receptor
  4. 4604
    “…We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311++G(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. …”
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    Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
  5. 4605
    “…The Casimir force, a quantum mechanical effect, has been observed in several microelectromechanical system (MEMS) platforms. …”
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    Analysis of a Casimir-driven parametric amplifier with resilience to Casimir pull-in for MEMS single-point magnetic gradiometry
  6. 4606
    “…Inelastic quantum mechanical tunneling of electrons across plasmonic tunnel junctions can lead to surface plasmon polariton (SPP) and photon emission. …”
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    Optical Anisotropy in van der Waals materials: Impact on Direct Excitation of Plasmons and Photons by Quantum Tunneling
  7. 4607
    “…Short hydrogen bonds (SHBs), whose donor and acceptor heteroatoms lie within 2.7 Å, exhibit prominent quantum mechanical characters and are connected to a wide range of essential biomolecular processes. …”
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    Effective prediction of short hydrogen bonds in proteins via machine learning method
  8. 4608
    “…In the present work, quantum mechanical density functional theory (DFT) computations and experimental investigations were carried out in order to shed light on the relationship between the internalization, aquation, and DNA binding of two isostructural anionic theranostic complexes previously reported by our group, NBu(4)[(PhPy)Pt(Aliz)], 1 (IC(50) 1.9 ± 1.6 μM), and NBu(4)[(PhPy)Pt(BrCat)], 2 (IC(50) 52.8 ± 3.9 μM). …”
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    Cytotoxicity of Alizarine versus Tetrabromocathecol Cyclometalated Pt(II) Theranostic Agents: A Combined Experimental and Computational Investigation
  9. 4609
    “…So, the crystal forms of antibiotics derivatives of the sulfonamides, sulfamethoxazole, sulfamethazine, sulfachloropyridazine, and sulfacetamide are studied at the molecular and supramolecular level by using computational modeling approach at quantum mechanical level. The spectroscopic properties of these systems are also studied explaining assignments of previous experimental data. …”
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    Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations
  10. 4610
    “…The outgoing photoelectron leaves behind the cation in a coherent superposition of quantum mechanical eigenstates. Delayed x-ray pulses track the induced coherence through resonant x-ray absorption that induces Auger decay. …”
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    Charge-induced chemical dynamics in glycine probed with time-resolved Auger electron spectroscopy
  11. 4611
    “…Here, we present results obtained with the ARROW force field (FF)—a multipolar polarizable and physics-based model with all parameters fitted entirely to high-level ab initio quantum mechanical (QM) calculations. ARROW has already proven its ability to determine solvation free energy of arbitrary neutral compounds with unprecedented accuracy. …”
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    Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field
  12. 4612
    por McClain, William
    Publicado 2008
    “…The topics include chemical bonding in symmetric molecules, molecular vibrations and rigorous reasoning about quantum mechanical matrix elements. As a concrete example of the enormous power of the automated projectors, the tensor operators for two- and three- photon processes are projected under all tabulated groups. …”
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    Symmetry Theory in Molecular Physics with Mathematica: A new kind of tutorial book
  13. 4613
    “…This monograph presents various ongoing approaches to the vast topic of quantization, which is the process of forming a quantum mechanical system starting from a classical one, and discusses their numerous fruitful interactions with mathematics. …”
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    9th Summer School on Geometric and Topological Methods for Quantum Field Theory
  14. 4614
    por Kamalieddin, Rami
    Publicado 2019
    “…Since the discovery of the Higgs boson in 2012 by the ATLAS and CMS experiments, most of the quantum mechanical properties that describe the long-awaited Higgs boson have been measured. …”
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    Search for resonant double Higgs production with bbZZ decays in bbllνν final state in pp collisions at √s = 13 TeV
  15. 4615
    “…Because the ionic lattice, the corresponding electronic energy bands and the free electron gas are governed by quantum mechanical effects, comparisons with plasmas are merely notional. …”
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    PetaVolts per meter Plasmonics: Snowmass21 White Paper
  16. 4616
    “…The electronic degrees of freedom are treated quantum mechanically by solving the time-dependent Schrödinger equation using the adaptive time-dependent DMRG (tDMRG) method, while nuclear dynamics are treated via the Ehrenfest equations of motion. …”
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    Dynamical Simulations of Carotenoid Photoexcited States Using Density Matrix Renormalization Group Techniques
  17. 4617
    por Adams, Donat J., Churakov, Sergey V.
    Publicado 2023
    “…The delocalization originates from atoms crossing shallow barriers of the potential energy surface. Quantum mechanically, they can be treated similar to light atoms in diffusive states. …”
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    Classification of perovskite structural types with dynamical octahedral tilting
  18. 4618
    “…This study examines the suitability of quantum mechanically derived hydrophobic descriptors in the discovery of novel sEH inhibitors. …”
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    Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
  19. 4619
    “…ANI-2X/AMOEBA explicitly includes AMOEBA's physical long-range interactions via an efficient Particle Mesh Ewald implementation while preserving ANI-2X's solute short-range quantum mechanical accuracy. The DNN/PFF partition can be user-defined allowing for hybrid simulations to include key ingredients of biosimulation such as polarizable solvents, polarizable counter ions, etc.… ANI-2X/AMOEBA is accelerated using a multiple-timestep strategy focusing on the model's contributions to low-frequency modes of nuclear forces. …”
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    Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
  20. 4620
    “…The experimental results are evaluated and discussed in the framework of real-time quantum mechanical/molecular mechanical electron transfer simulations based on the density functional-based tight binding approach. …”
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    Tracking the Electron Transfer Cascade in European Robin Cryptochrome 4 Mutants
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