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  1. 3341
    “…In particular, in quantum mechanics cluster model I, we observe that through a tight hydrogen bonding network, a preferential 6-hydroxylation of melatonin is obtained. …”
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    Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?
  2. 3342
    “…Force field reparameterization of the surface sites was required to reproduce the interactions of the gas molecules with the ZIF-8 surface consistent with quantum mechanics (QM) calculations and Born–Oppenheimer molecular dynamics (BOMD). …”
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    The Effect of Surface Composition on the Selective Capture of Atmospheric CO(2) by ZIF Nanoparticles: The Case of ZIF-8
  3. 3343
    por Alonso, Iván, Alpigiani, Cristiano, Altschul, Brett, Araújo, Henrique, Arduini, Gianluigi, Arlt, Jan, Badurina, Leonardo, Balaž, Antun, Bandarupally, Satvika, Barish, Barry C., Barone, Michele, Barsanti, Michele, Bass, Steven, Bassi, Angelo, Battelier, Baptiste, Baynham, Charles F.A., Beaufils, Quentin, Belić, Aleksandar, Bergé, Joel, Bernabeu, Jose, Bertoldi, Andrea, Bingham, Robert, Bize, Sébastien, Blas, Diego, Bongs, Kai, Bouyer, Philippe, Braitenberg, Carla, Brand, Christian, Braxmaier, Claus, Bresson, Alexandre, Buchmueller, Oliver, Budker, Dmitry, Bugalho, Luís, Burdin, Sergey, Cacciapuoti, Luigi, Callegari, Simone, Calmet, Xavier, Calonico, Davide, Canuel, Benjamin, Caramete, Laurentiu-Ioan, Carraz, Olivier, Cassettari, Donatella, Chakraborty, Pratik, Chattopadhyay, Swapan, Chauhan, Upasna, Chen, Xuzong, Chen, Yu-Ao, Chiofalo, Maria Luisa, Coleman, Jonathon, Corgier, Robin, Cotter, J.P., Cruise, A. Michael, Cui, Yanou, Davies, Gavin, De Roeck, Albert, Demarteau, Marcel, Derevianko, Andrei, Di Clemente, Marco, Djordjevic, Goran S., Donadi, Sandro, Doré, Olivier, Dornan, Peter, Doser, Michael, Drougakis, Giannis, Dunningham, Jacob, Easo, Sajan, Eby, Joshua, Elertas, Gedminas, Ellis, John, Evans, David, Examilioti, Pandora, Fadeev, Pavel, Fanì, Mattia, Fassi, Farida, Fattori, Marco, Fedderke, Michael A., Felea, Daniel, Feng, Chen-Hao, Ferreras, Jorge, Flack, Robert, Flambaum, Victor V., Forsberg, René, Fromhold, Mark, Gaaloul, Naceur, Garraway, Barry M., Georgousi, Maria, Geraci, Andrew, Gibble, Kurt, Gibson, Valerie, Gill, Patrick, Giudice, Gian F., Goldwin, Jon, Gould, Oliver, Grachov, Oleg, Graham, Peter W., Grasso, Dario, Griffin, Paul F., Guerlin, Christine, Gündoğan, Mustafa, Gupta, Ratnesh K., Haehnelt, Martin, Hanımeli, Ekim T., Hawkins, Leonie, Hees, Aurélien, Henderson, Victoria A., Herr, Waldemar, Herrmann, Sven, Hird, Thomas, Hobson, Richard, Hock, Vincent, Hogan, Jason M., Holst, Bodil, Holynski, Michael, Israelsson, Ulf, Jeglič, Peter, Jetzer, Philippe, Juzeliūnas, Gediminas, Kaltenbaek, Rainer, Kamenik, Jernej F., Kehagias, Alex, Kirova, Teodora, Kiss-Toth, Marton, Koke, Sebastian, Kolkowitz, Shimon, Kornakov, Georgy, Kovachy, Tim, Krutzik, Markus, Kumar, Mukesh, Kumar, Pradeep, Lämmerzahl, Claus, Landsberg, Greg, Le Poncin-Lafitte, Christophe, Leibrandt, David R., Lévèque, Thomas, Lewicki, Marek, Li, Rui, Lipniacka, Anna, Lisdat, Christian, Liu, Mia, Lopez-Gonzalez, J.L., Loriani, Sina, Louko, Jorma, Luciano, Giuseppe Gaetano, Lundblad, Nathan, Maddox, Steve, Mahmoud, M.A., Maleknejad, Azadeh, March-Russell, John, Massonnet, Didier, McCabe, Christopher, Meister, Matthias, Mežnaršič, Tadej, Micalizio, Salvatore, Migliaccio, Federica, Millington, Peter, Milosevic, Milan, Mitchell, Jeremiah, Morley, Gavin W., Müller, Jürgen, Murphy, Eamonn, Müstecaplıoğlu, Özgür E., O'Shea, Val, Oi, Daniel K.L., Olson, Judith, Pal, Debapriya, Papazoglou, Dimitris G., Pasatembou, Elizabeth, Paternostro, Mauro, Pawlowski, Krzysztof, Pelucchi, Emanuele, dos Santos, Franck Pereira, Peters, Achim, Pikovski, Igor, Pilaftsis, Apostolos, Pinto, Alexandra, Prevedelli, Marco, Puthiya-Veettil, Vishnupriya, Quenby, John, Rafelski, Johann, Rasel, Ernst M., Ravensbergen, Cornelis, Reguzzoni, Mirko, Richaud, Andrea, Riou, Isabelle, Rothacher, Markus, Roura, Albert, Ruschhaupt, Andreas, Sabulsky, Dylan O., Safronova, Marianna, Saltas, Ippocratis D., Salvi, Leonardo, Sameed, Muhammed, Saurabh, Pandey, Schäffer, Stefan, Schiller, Stephan, Schilling, Manuel, Schkolnik, Vladimir, Schlippert, Dennis, Schmidt, Piet O., Schnatz, Harald, Schneider, Jean, Schneider, Ulrich, Schreck, Florian, Schubert, Christian, Shayeghi, Armin, Sherrill, Nathaniel, Shipsey, Ian, Signorini, Carla, Singh, Rajeev, Singh, Yeshpal, Skordis, Constantinos, Smerzi, Augusto, Sopuerta, Carlos F., Sorrentino, Fiodor, Sphicas, Paraskevas, Stadnik, Yevgeny V., Stefanescu, Petruta, Tarallo, Marco G., Tentindo, Silvia, Tino, Guglielmo M., Tinsley, Jonathan N., Tornatore, Vincenza, Treutlein, Philipp, Trombettoni, Andrea, Tsai, Yu-Dai, Tuckey, Philip, Uchida, Melissa A., Valenzuela, Tristan, Van Den Bossche, Mathias, Vaskonen, Ville, Verma, Gunjan, Vetrano, Flavio, Vogt, Christian, von Klitzing, Wolf, Waller, Pierre, Walser, Reinhold, Wille, Eric, Williams, Jason, Windpassinger, Patrick, Wittrock, Ulrich, Wolf, Peter, Woltmann, Marian, Wörner, Lisa, Xuereb, André, Yahia, Mohamed, Yazgan, Efe, Yu, Nan, Zahzam, Nassim, Cruzeiro, Emmanuel Zambrini, Zhan, Mingsheng, Zou, Xinhao, Zupan, Jure, Zupanič, Erik
    Publicado 2022
    “…Prospective applications include metrology, geodesy and measurement of terrestrial mass change due to, e.g., climate change, and fundamental science experiments such as tests of the equivalence principle, searches for dark matter, measurements of gravitational waves and tests of quantum mechanics. We review the current status of cold atom technologies and outline the requirements for their space qualification, including the development paths and the corresponding technical milestones, and identifying possible pathfinder missions to pave the way for missions to exploit the full potential of cold atoms in space. …”
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    Cold atoms in space: community workshop summary and proposed road-map
  4. 3344
    por DeWitt-Morette, Cécile
    Publicado 2011
    “…(a letter from DeWitt to  his grandson about the nature of physics and mathematics, and physicists and mathematicians);  documents in which DeWitt transforms a wealthy entrepreneur’s passion for anti-gravity aircraft into a passion for fundamental physics;  the history of the Wheeler-DeWitt equation for the wave function of the universe, the history of the Many Worlds (parallel-universes) interpretation of quantum mechanics, and a carefully crafted letter explaining DeWitt’s view of researchers whom the establishment labels “crackpots”.  …”
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    The Pursuit of Quantum Gravity: Memoirs of Bryce DeWitt from 1946 to 2004
  5. 3345
    “…We emphasize the importance of multiscale atomistic quantum-mechanics/molecular-mechanics and large-scale molecular dynamics simulations, which enabled direct and accurate modeling of primary processes in RC excitation at the quantum mechanical level. …”
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    Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles
  6. 3346
    por Aidas, Kestutis, Angeli, Celestino, Bak, Keld L, Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K, Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J, Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa, Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B, Melo, Juan I, Mikkelsen, Kurt V, Myhre, Rolf H, Neiss, Christian, Nielsen, Christian B, Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H, Osted, Anders, Packer, Martin J, Pawlowski, Filip, Pedersen, Thomas B, Provasi, Patricio F, Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A, Ruud, Kenneth, Rybkin, Vladimir V, Sałek, Pawel, Samson, Claire C M, de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P A, Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H, Sylvester-Hvid, Kristian O, Taylor, Peter R, Teale, Andrew M, Tellgren, Erik I, Tew, David P, Thorvaldsen, Andreas J, Thøgersen, Lea, Vahtras, Olav, Watson, Mark A, Wilson, David J D, Ziolkowski, Marcin, Ågren, Hans
    Publicado 2014
    “…Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. …”
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    The Dalton quantum chemistry program system
  7. 3347
    por Al-Otaibi, Jamelah S.
    Publicado 2015
    “…CONCLUSION: Reconsidering the vibrational analysis of (2A3MP) and (2A4MP) with more accurate FT-IR machine and highly accurate animation programs result in new improved vibrational assignments. Sophisticated quantum mechanics methods enable studying the transition state structure for different chemical systems. …”
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    Tautomerization, molecular structure, transition state structure, and vibrational spectra of 2-aminopyridines: a combined computational and experimental study
  8. 3348
    por Kesserwani, Hassan
    Publicado 2020
    “…We will streamline these highly technical papers, which view consciousness as a minimization principle akin to Hilbert's action in deriving Einstein's field equation or Feynman's sum of histories in quantum mechanics. Consciousness here is interpreted as flow of probability densities on a Riemmanian manifold, where the gradient of ascent on this manifold across contour lines determines the magnitude of perception or the degree of update of the belief-system in a Bayesian inference model. …”
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    The Clinical, Philosophical, Evolutionary and Mathematical Machinery of Consciousness: An Analytic Dissection of the Field Theories and a Consilience of Ideas
  9. 3349
    “…Furthermore, the theoretical derivation and proof of the prediction model are given from micro to macro through quantum mechanics, wave, oscillation of glioma, and statistical distribution of laws. …”
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    A Novel Prediction Model for Brain Glioma Image Segmentation Based on the Theory of Bose-Einstein Condensate
  10. 3350
    “…To improve the quality of docking calculations, quantum mechanics/molecular mechanics calculations (QM/MM) were used, with the QM part of the simulations performed using the density functional theory formalism (DFT). …”
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    Exploiting reverse vaccinology approach for the design of a multiepitope subunit vaccine against the major SARS-CoV-2 variants
  11. 3351
    “…Furthermore, our results demonstrated, by a Quantum Mechanics method, the influence of SARS-CoV-2 M(pro) mutations on the catalytic mechanism, confirming that only one of the chains of the WT and mutant SARS-CoV-2 M(pro)s are prone to cleave substrates. …”
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    Unveiling mutation effects on the structural dynamics of the main protease from SARS-CoV-2 with hybrid simulation methods
  12. 3352
    por Reiss, Kevin A., Campbell, David K.
    Publicado 2023
    “…For some of these, the introduction of quantum mechanics is necessary, e.g., the ultraviolet catastrophe. …”
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    The Metastable State of Fermi–Pasta–Ulam–Tsingou Models
  13. 3353
    por Matolyak, John, Haija, Ajawad
    Publicado 2013
    “…Systems of Units, Significant Figures, Coordinate Systems, and VectorsSystems of UnitsConversion of UnitsSignificant FiguresScientific NotationTrigonometryCoordinate SystemsVectorsAddition and Subtraction of VectorsGuideline for Determining the Direction of the ResultantMotion in One DimensionDisplacementAverage VelocityAverage SpeedInstantaneous VelocityAccelerationEquations of MotionFree-Falling ObjectTwo-Dimensional Motion and Circular MotionDisplacement, Velocity, and AccelerationEquations of Motion in Two DimensionsProjectile MotionUniform Circular MotionLinear Velocity, Angular Velocity, Period, and FrequencyNonuniform Circular MotionNewton's Laws: Implications and ApplicationsStatement of Newton's LawsDiscussion of Newton's Laws of MotionFree Body DiagramRemarks on the Application of Newton's Second and Third LawsNewton's Gravitational LawMass, Weight, and Newton's Gravitational LawNewton's Third Law and Apparent WeightDynamics of a Uniform Circular MotionNewton's Laws: Friction in Linear and Circular MotionsFrictional ForcesBanked RoadsWork and EnergyWorkWork-Energy TheoremConservative ForcesPotential EnergyNonconservative Forces and the Total Mechanical EnergyPowerLinear Momentum and CollisionSystems of ParticlesMotion of the Center of MassLinear Momentum of a System of ParticlesCollisions and Change in Linear MomentumImpulseCollisions in Two DimensionsTypes of CollisionRotational MotionAngular Kinematic QuantitiesRotational Motion in a PlaneTorqueRigid BodyMoment of InertiaParallel Axis TheoremEquilibrium of a Rigid BodyAngular MomentumRotational Kinetic EnergyA Rigid Body in Translational and Rotational MotionsTotal Mechanical Energy of a Rigid BodySimple Harmonic MotionHooke's LawPotential Energy of a SpringMass-Spring System in SHMSimple Pendulum in SHMThermal Physics: Temperature, Heat, and Thermal ExpansionHeat is a Form of Energy, Specific Heat, and Heat CapacityHeat and Internal EnergyZeroth Law of ThermodynamicsThermometers and Temperature ScalesThermal ExpansionCalorimetryHeat Transfer: Transfer by ConductionWaves and Wave MotionWave MotionTypes of WavesMathematical Treatment of an Ideal WaveIntensity of WavesSuperposition of Waves: Interference and Standing WavesFluidsPressure: Definition and UnitsPressure Within FluidsDensity of FluidsVariation of Pressure with Depth in a Static FluidPascal's Principle and ApplicationsArchimedes' PrincipleDynamics of Fluids: Equation of ContinuityBernoulli's EquationElectric Forces and FieldsIntroductionConductors and Insulators: Charged ObjectsCoulomb's LawThe Electric FieldConductors in an Electric FieldGauss' LawElectric Potential Energy and PotentialIntroductionPotential EnergyElectric PotentialElectric Potential of Point charges: Spatially Varying EDirect Current CircuitsIntroductionOhm's LawResistivitySimple CircuitsElectric PowerKirchhoff's RulesCapacitorsMagnetic Forces and FieldsIntroductionThe Magnetic FieldThe Magnetic Force on an Electric CurrentMagnetic Fields Produced by Moving ChargesMagnetic Materials and Permanent MagnetsElectromagnetic InductionIntroductionFaraday's LawElectric GeneratorsSelf-InductanceTransformersAlternating Current Electric CircuitsIntroductionAlternating SignalsPhase Relations in Simple AC CircuitsRCL Series CircuitRoot-Mean-Square Average Values, PowerElectromagnetic WavesIntroductionThe Electromagnetic SpectrumGeometrical OpticsIntroductionWavefronts and RaysReflectionRefractionThin LensesOptical InstrumentsPhysical (Wave) OpticsIntroductionDouble-Slit ExperimentThin-Film InterferenceSingle-Slit DiffractionThe Diffraction GratingPolarizationModern PhysicsIntroductionAtomsLine SpectraThe Bohr ModelBeyond the Bohr ModelThe Periodic Table of ElementsX-RaysQuantum PhysicsThermal RadiationWave-Particle DualityQuantum MechanicsThe Heisenberg Uncertainty PrincipleThe Atomic Nucleus, Radioactivity.…”
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    Essential physics
  14. 3354
    “…We employed molecular modeling techniques, including protein modeling, molecular docking, and quantum mechanics/molecular mechanics (QM/MM) geometry optimization, to build and validate three-dimensional models of the S_D614G-ACE2 and S_P681R-ACE2 complexes from the predominant strains. …”
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    Spike protein mutations and structural insights of pangolin lineage B.1.1.25 with implications for viral pathogenicity and ACE2 binding affinity
  15. 3355
    “…In 1928, Dirac published an equation(1) that combined quantum mechanics and special relativity. Negative-energy solutions to this equation, rather than being unphysical as initially thought, represented a class of hitherto unobserved and unimagined particles—antimatter. …”
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    Characterization of the 1S–2S transition in antihydrogen
  16. 3356
    “…The effect of the mutations was assessed using computational hybrid Quantum Mechanics/Molecular Mechanics, based on the Austin Model 1 semi-empirical method using Spartan 18’ software. …”
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    Diffusion Mechanism Modeling of Metformin in Human Organic Cationic Amino Acid Transporter one and Functional Impact of S189L, R206C, and G401S Mutation
  17. 3357
    “…This has been modelled by the following equilibrium equation: 2 (K,Na)-phlogopite + forsterite = 7/2 enstatite + spinel + fluid (components: Na(2)O,K(2)O,H(2)O). Using quantum-mechanics, semi-empirical potentials, lattice dynamics and observed thermo-elastic data, we concluded that K-Na-OH rich fluids are not effective metasomatic agents to convey alkali species across the upper mantle, as the fluids are highly reactive with the ultramafic system and favour the rapid formation of phlogopite and amphibole. …”
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    Phlogopite-pargasite coexistence in an oxygen reduced spinel-peridotite ambient
  18. 3358
    “…To address such an “accuracy vs reality” dualistic requirement, mixed quantum mechanics/classical mechanics approaches within Atomistic (i.e., preserving the discrete particle configuration) Polarizable Embeddings (QM/APEs) methods have been proposed over the years. …”
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    Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity
  19. 3359
    “…Validation of the molecular docking results was performed by computer simulation in terms of quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulation. …”
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    Mutation Spectrum in TPO Gene of Bangladeshi Patients with Thyroid Dyshormonogenesis and Analysis of the Effects of Different Mutations on the Structural Features and Functions of TPO Protein through In Silico Approach
  20. 3360
    “…The patterns in the hydrogen spectrum helped to establish the emerging theory of quantum mechanics, which we now know governs the world at the atomic scale. …”
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    Observation of the 1S–2P Lyman-α transition in antihydrogen
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