ライフサイエンスコーパス: quantum mechanics

1 the Dreiding III force field optimized using quantum mechanics).

2 c physics usually found in ultrarelativistic quantum mechanics.

3 phase, a curious entity first discovered in quantum mechanics.

4 umber of important and fundamental issues in quantum mechanics.

5 of quantum gravity through well-established quantum mechanics.

6 Information is central to quantum mechanics.

7 important case of Schrodinger's equation in quantum mechanics.

8 degree of freedom for fundamental studies in quantum mechanics.

9 n atomic scales, nature behaves in line with quantum mechanics.

10 ectronic properties governed by relativistic quantum mechanics.

11 a phenomenon which lies at the very heart of quantum mechanics.

12 rified by information-theoretical limits and quantum mechanics.

13 his wave-particle duality is at the heart of quantum mechanics.

14 radiation helped to build the foundations of quantum mechanics.

15 he fundamental, exactly solvable problems in quantum mechanics.

16 was proposed as key steps and verified using quantum mechanics.

17 netism, acoustical waves and matter waves in quantum mechanics.

18 n physics and coincide with the emergence of quantum mechanics.

19 absolute security guaranteed by the laws of quantum mechanics.

20 been central to foundational discussions of quantum mechanics.

21 er measurement limits imposed by the laws of quantum mechanics.

22 position principle is a fundamental tenet of quantum mechanics.

23 monic oscillators comprise two archetypes in quantum mechanics.

24 e-slit experiment "...has in it the heart of quantum mechanics.

25 Phase coherence is a fundamental concept in quantum mechanics.

26 electrons and nuclei since the early days of quantum mechanics.

27 security guaranteed by the physical laws of quantum mechanics.

28 o the underlying mathematical formulation of quantum mechanics.

29 n only be formulated within the framework of quantum mechanics.

30 tanglement is the most surprising feature of quantum mechanics.

31 canning transmission electron microscopy and quantum mechanics.

32 and are thus not restricted to the realm of quantum mechanics.

33 of Born's rule are well-accepted tenants of quantum mechanics.

34 tomechanical system for studying macroscopic quantum mechanics.

35 e connection between statistical physics and quantum mechanics.

36 cal technologies that exploit the effects of quantum mechanics.

37 ts on real materials since the early days of quantum mechanics.

38 any unusual and counterintuitive features of quantum mechanics.

39 nt is one of the most intriguing features of quantum mechanics.

40 msauer-Townsend effect occurring in ordinary quantum mechanics.

41 mance is limited by the adiabatic theorem of quantum mechanics.

42 n debated as the answer lies at the heart of quantum mechanics.

43 According to quantum mechanics, a harmonic oscillator can never be co

44 t are often perceived as the yin and yang of quantum mechanics: a particle simultaneously propagating

45 be explained as the back-action required by quantum mechanics adding quantum noise to a classical si

46 However, relativistic quantum mechanics allows for generating current-induced

47 with matter at the atomic scale, the laws of quantum mechanics also govern the properties of macrosco

48 ed attention as both a test bed for ideas in quantum mechanics and a building block for applications

49 are now widely used for fundamental tests of quantum mechanics and applications such as quantum crypt

50 Using quantum mechanics and crystal coordinates, this work stu

51 They play a role in fundamental tests of quantum mechanics and enable improved signal-to-noise ra

52 Using quantum mechanics and exploiting known crystallographic

53 lar to the Born-Oppenheimer approximation in quantum mechanics and follows from the stochastic path i

54 o improving our fundamental understanding of quantum mechanics and have applications for quantum info

55 ral concept in fundamental investigations of quantum mechanics and in quantum communication applicati

56 icles constitutes a fundamental signature of quantum mechanics and is a key resource for quantum info

57 certainty relation is a fundamental limit in quantum mechanics and is of great importance to quantum

58 of the most funda- mental manifestations of quantum mechanics and it is at the core of many famous q

59 phase between quantum states, is central to quantum mechanics and its applications.

60 ding connections to smaller length scales of quantum mechanics and larger length scales of coarse-gra

61 Quantum mechanics and molecular mechanics (QM/MM) calcul

62 mulation to prepare the complex for combined quantum mechanics and molecular mechanics (QM/MM) calcul

63 -metalloprotein complex geometry by combined quantum mechanics and molecular mechanics (QM/MM) method

64 etical strategies, the application of hybrid quantum mechanics and molecular mechanics (QM/MM) models

65 Combined quantum mechanics and molecular mechanics calculations f

66 The results are supported by mixed quantum mechanics and molecular mechanics calculations.

67 tion of X-ray structural models by combining quantum mechanics and molecular mechanics simulations wi

68 a hierarchical multiscale approach combining quantum mechanics and molecular simulation, we have inve

69 notions of separability and correlations in quantum mechanics and on the nature of interactions.

70 Linear optics underpins fundamental tests of quantum mechanics and quantum technologies.

71 n, quantum metrology and laboratory tests of quantum mechanics and relativity.

72 Quantum field theory reconciles quantum mechanics and special relativity, and plays a ce

73 analysis of the buildup allows us to compare quantum mechanics and the corpuscular model, which aims

74 f a theory of monopoles consistent with both quantum mechanics and the gauge invariance of the electr

75 To appreciate the deep connection between quantum mechanics and thermodynamics we need only recall

76 central to understanding the foundations of quantum mechanics, and are a powerful diagnostic tool fo

77 analysis with extensive molecular dynamics, quantum mechanics, and hybrid QM/MM simulations to provi

78 is one of the most fundamental properties of quantum mechanics, and is the key resource for quantum i

79 mics simulation, quantum mechanics, combined quantum mechanics, and molecular mechanics methods.

80 tangled electrons is an important concept in quantum mechanics, and necessary for advances in quantum

81 ntum information science, the foundations of quantum mechanics, and scattering and imaging of magneti

82 However, a demonstration that quantum mechanics applies equally to macroscopic mechani

83 Two central concepts of quantum mechanics are Heisenberg's uncertainty principle

84 the methodology first with the maturation of quantum mechanics as the arguably best established physi

85 served and observer are both assumed to obey quantum mechanics, as in the many-worlds interpretation

86 has opened up new frontiers in the study of quantum mechanics at a macroscopic level.

87 Quantum mechanics (B3LYP density functional theory) comb

88 ene-solvated palladium-hydride complex using quantum mechanics (B3LYP/LACVP** with the PBF polarizabl

89 enzoyl)benzylamine (SBB) using semiempirical quantum mechanics based methods.

90 COSMO-RS, a quantum mechanics-based fully predictive model, generall

91 This Perspective reviews current quantum mechanics-based materials modeling approaches an

92 pic data and the assignment was confirmed by quantum mechanics-based NMR chemical shift calculations.

93 Quantum mechanics-based results confirm that the sub-Ang

94 52 residues of this species occur naturally, quantum-mechanics-based force-field parametrization was

95 measurement process plays an awkward role in quantum mechanics, because measurement forces a system t

96 are systems in which not only the effects of quantum mechanics but also those of the characteristic i

97 played a critical role in the development of quantum mechanics, but even today the unique properties

98 An ab initio quantum mechanics calculation is reported which predicts

99 inciples density function theory (DFT) based quantum mechanics calculation results of atomic clusteri

100 We have used quantum mechanics calculations and hybrid quantum mechan

101 Quantum mechanics calculations and nuclear Overhauser ef

102 We demonstrate this with quantum mechanics calculations for a wide range of subst

103 res and provide a comparison with high-level quantum mechanics calculations of short peptoid oligomer

104 Quantum mechanics calculations showed the existence of c

105 On a parallel front, quantum mechanics calculations such as density functiona

106 Semiempirical quantum mechanics calculations suggest that the mechanis

107 Quantum mechanics calculations suggested that the extra

108 we used NMR (1)H chemical shift coupled with quantum mechanics calculations to examine the interactio

109 From quantum mechanics calculations we confirm that the natur

110 Quantum mechanics calculations yield a detailed energy p

111 ugh a combination of molecular mechanics and quantum mechanics calculations, we evaluate the polariza

112 insight into how the probabilistic nature of quantum mechanics can be related to secure communication

113 Quantum mechanics can help to solve complex problems in

114 entangled emitters, which is at the heart of quantum mechanics, can be made visible in the photon sta

115 are inextricably and quantitatively linked: Quantum mechanics cannot be more nonlocal with measureme

116 In hybrid quantum mechanics/classical mechanics simulations, we fi

117 Lying at the heart of quantum mechanics, coherence has recently been studied a

118 oration using molecular dynamics simulation, quantum mechanics, combined quantum mechanics, and molec

119 In standard quantum mechanics, complex numbers are used to describe

120 Quantum mechanics defines two classes of particles-boson

121 Quantum mechanics demands that the act of measurement mu

122 First-principles quantum mechanics (density functional theory including s

123 We use first principles quantum mechanics (density functional theory) to report

124 Using quantum mechanics/discrete molecular dynamics, we showed

125 Quantum mechanics does not permit a similar definition o

126 Quantum-mechanics-driven (1)H iterative full spin analys

127 issipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class

128 necessary for fundamental investigations of quantum mechanics, for increasing the sensitivity of qua

129 Though quantum mechanics has proved adept at describing the mic

130 rticular simulation studies using high level quantum mechanics have failed to reproduce experimental

131 Modern methods of quantum mechanics have proved to be effective tools to u

132 cent studies in quantum biology suggest that quantum mechanics help us to explore quantum processes i

133 Quantum mechanics hinders our ability to determine the s

134 cture can only be predicted effectively with quantum mechanics if an algorithm to direct the search t

135 possible to use the full power of ab initio quantum mechanics in application to the interaction of d

136 fundamental theories proposed that go beyond quantum mechanics, in which the breakdown of quantum the

137 Hallmarks of quantum mechanics include superposition and entanglement

138 unique system for experiments in fundamental quantum mechanics, including the generation of large qua

139 UV/Vis/NIR spectroscopic studies and DFT quantum mechanics indicate that the folding of the short

140 most clearly the fact that the linearity of quantum mechanics is intimately connected to the strong

141 A central feature of quantum mechanics is that a measurement result is intrin

142 cal phenomenon found within the framework of quantum mechanics is the 'quantum Cheshire Cat': if a qu

143 One of the most striking features of quantum mechanics is the profound effect exerted by meas

144 tal manifestation of this basic principle of quantum mechanics, its link to the quantum nature of lig

145 The duality principle, a cornerstone of quantum mechanics, limits the coexistence of wave and pa

146 it is not obvious what feature of many-body quantum mechanics makes quantum thermalization possible

147 dox and implies that the fundamental laws of quantum mechanics may be violated.

148 In quantum mechanics, measurements cause wavefunction colla

149 We propose and validate with quantum mechanics methods a unique catalyst for electroc

150 Indeed, quantum mechanics modeling indicates the feasibility of

151 tal results and simulations of the ab initio quantum mechanics molecular dynamics prove that the stru

152 a) sampling using classical as well as mixed quantum mechanics molecular mechanics force fields, we u

153 ed Pt strain by the fct-FePt as suggested by quantum mechanics-molecular mechanics (QM-MM) simulation

154 agilis using density functional theory based quantum mechanics-molecular mechanics dynamical modeling

155 ansfer in wild type (WT) ecDHFR using hybrid quantum mechanics-molecular mechanics free energy simula

156 By means of a mixed quantum mechanics/molecular dynamics (QM/MD) theoretical

157 We performed a detailed quantum mechanics/molecular mechanics (QM/MM) and molecu

158 By using a quantum mechanics/molecular mechanics (QM/MM) approach,

159 tion of dCTP opposite 8-oxoguanine using the quantum mechanics/molecular mechanics (QM/MM) approach,

160 Via a quantum mechanics/molecular mechanics (QM/MM) approach,

161 amoylated FAAH is investigated by means of a quantum mechanics/molecular mechanics (QM/MM) approach.

162 xtended graphics processing unit (GPU)-based quantum mechanics/molecular mechanics (QM/MM) approaches

163 Quantum mechanics/molecular mechanics (QM/MM) calculatio

164 cular dynamics (MD) simulations and combined quantum mechanics/molecular mechanics (QM/MM) calculatio

165 ependence requires expensive and specialized quantum mechanics/molecular mechanics (QM/MM) calculatio

166 s, thermodynamic integration, and high-level quantum mechanics/molecular mechanics (QM/MM) calculatio

167 by using density functional theory (DFT) and quantum mechanics/molecular mechanics (QM/MM) calculatio

168 Density functional-based quantum mechanics/molecular mechanics (QM/MM) calculatio

169 ent molecular dynamics simulations and ONIOM quantum mechanics/molecular mechanics (QM/MM) calculatio

170 Based on quantum mechanics/molecular mechanics (QM/MM) calculatio

171 lecular dynamics (MD) simulations and hybrid quantum mechanics/molecular mechanics (QM/MM) calculatio

172 lecular dynamics (MD) simulations and hybrid quantum mechanics/molecular mechanics (QM/MM) calculatio

173 The mechanism and pH effect are supported by quantum mechanics/molecular mechanics (QM/MM) calculatio

174 dded in a solvated DNA dodecamer by means of quantum mechanics/molecular mechanics (QM/MM) Car-Parrin

175 d oxidation are characterized at the uniform quantum mechanics/molecular mechanics (QM/MM) computatio

176 with the use of molecular mechanics (MM) and quantum mechanics/molecular mechanics (QM/MM) computatio

177 ular dynamics (CPMD) simulations, in a mixed quantum mechanics/molecular mechanics (QM/MM) framework,

178 Combined quantum mechanics/molecular mechanics (QM/MM) geometry o

179 in environment according to state-of-the-art quantum mechanics/molecular mechanics (QM/MM) hybrid met

180 sual pigments was carried out using a hybrid quantum mechanics/molecular mechanics (QM/MM) method.

181 Combined quantum mechanics/molecular mechanics (QM/MM) methods ar

182 echanical (QM) methods in concert with mixed quantum mechanics/molecular mechanics (QM/MM) methods, t

183 mulations to reaction modelling using hybrid quantum mechanics/molecular mechanics (QM/MM) methods.

184 e have combined NMR pK(a) determination with quantum mechanics/molecular mechanics (QM/MM) modeling t

185 effective in the development of the combined quantum mechanics/molecular mechanics (QM/MM) models.

186 UTPase-catalyzed reaction carried out in and quantum mechanics/molecular mechanics (QM/MM) simulation

187 tural systems, as demonstrated by the hybrid quantum mechanics/molecular mechanics (QM/MM) simulation

188 ed using a tailored approach based on hybrid quantum mechanics/molecular mechanics (QM/MM) simulation

189 ed quantum mechanics calculations and hybrid quantum mechanics/molecular mechanics (QM/MM) simulation

190 Using linear-scaling quantum mechanics/molecular mechanics (QM/MM) techniques

191 We use mixed quantum mechanics/molecular mechanics (QM/MM) techniques

192 We have used combined quantum mechanics/molecular mechanics (QM/MM) umbrella s

193 as been studied for the first time by hybrid quantum mechanics/molecular mechanics (QM/MM).

194 This is in line with excited-state quantum mechanics/molecular mechanics and classical mole

195 on of this cis peptide bond using a combined quantum mechanics/molecular mechanics approach together

196 rom the complex structure and using a hybrid quantum mechanics/molecular mechanics approach, we inves

197 Quantum mechanics/molecular mechanics calculations are e

198 use classical molecular dynamics and hybrid quantum mechanics/molecular mechanics calculations at th

199 Here, we use classical force field-based and quantum mechanics/molecular mechanics calculations for m

200 mparative molecular dynamics simulations and quantum mechanics/molecular mechanics calculations indic

201 lights the basic requirements from ab initio quantum mechanics/molecular mechanics calculations of ac

202 We performed quantum mechanics/molecular mechanics calculations on th

203 dy uses density functional theory and hybrid quantum mechanics/molecular mechanics calculations to in

204 By quantum mechanics/molecular mechanics calculations we sh

205 We perform quantum mechanics/molecular mechanics calculations, cons

206 In the present work, using quantum mechanics/molecular mechanics calculations, we i

207 ent molecular dynamics simulations and ONIOM quantum mechanics/molecular mechanics calculations.

208 th previous molecular dynamics ab initio and quantum mechanics/molecular mechanics calculations.

209 eory (DFT), time-dependent DFT, and combined quantum mechanics/molecular mechanics computations.

210 he relaxed structure was used for a combined quantum mechanics/molecular mechanics exploration of the

211 Molecular dynamics and hybrid quantum mechanics/molecular mechanics have been used to

212 Quantum mechanics/molecular mechanics hybrid molecular m

213 We describe a quantum mechanics/molecular mechanics investigation of t

214 strate at the transition state, we performed quantum mechanics/molecular mechanics metadynamics simul

215 eptor substrate and demonstrate, by means of quantum mechanics/molecular mechanics metadynamics simul

216 By comparing the results from a hybrid quantum mechanics/molecular mechanics method (SORCI+Q//B

217 computationally in ADI by using an ab initio quantum mechanics/molecular mechanics method.

218 We demonstrate that computational quantum mechanics/molecular mechanics methods can provid

219 ation, density functional theory, and hybrid quantum mechanics/molecular mechanics methods.

220 We introduce a quantum mechanics/molecular mechanics model of the oxyge

221 amic integration in the context of ab initio quantum mechanics/molecular mechanics molecular dynamics

222 tical spectroscopies and non-adiabatic mixed quantum mechanics/molecular mechanics simulations in the

223 in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations includ

224 his critical topic, we carried out extensive quantum mechanics/molecular mechanics simulations to cal

225 We use quantum mechanics/molecular mechanics simulations to stu

226 A combination of experimental results, quantum mechanics/molecular mechanics simulations, and t

227 Using quantum mechanics/molecular mechanics simulations, we de

228 In hybrid quantum mechanics/molecular mechanics simulations, we ob

229 ing both static and dynamic first-principles quantum mechanics/molecular mechanics simulations.

230 and Ras.Ras-GTPase-activating protein using quantum mechanics/molecular mechanics simulations.

231 the enzyme alkaline phosphatase using hybrid Quantum Mechanics/Molecular Mechanics simulations.

232 collective movements are predicted by hybrid quantum mechanics/molecular mechanics simulations.

233 In this work we present a quantum mechanics/molecular mechanics study into the mec

234 structures provide the basis for a detailed quantum mechanics/molecular mechanics study of the path

235 Combining accurate mixed quantum mechanics/molecular mechanics techniques and pro

236 ioinformatics, molecular dynamics and hybrid quantum mechanics/molecular mechanics to analyze sequenc

237 e starting point for a theoretical analysis (quantum mechanics/molecular mechanics) of the mechanism

238 By quantum mechanics/molecular mechanics, the computed free

239 les density functional theory and multiscale quantum mechanics/molecular mechanics, we report C-termi

240 ing molecular dynamics simulation and hybrid quantum mechanics/molecular mechanics, we show that ferr

241 By employing ab initio QM/MM-MD (Quantum Mechanics/Molecular Mechanics-Molecular Dynamics

242 odurans ribonuclease (RNase) H1 using hybrid quantum-mechanics/molecular mechanics (QM/MM) free energ

243 Here we investigate this reaction step by a quantum-mechanics/molecular-mechanics approach in combin

244 igurational perturbation theory to construct quantum-mechanics/molecular-mechanics models of Az48W(*)

245 We report quantum mechanics/molecule mechanics (QM/MM) free energy

246 nformation and studies of the foundations of quantum mechanics, OAM control of neutrons has yet to be

247 rhythm of applause and neuron firing to the quantum mechanics of coupled Josephson junctions, but ha

248 The quantum mechanics of position measurement of a macroscop

249 ties of all materials arise largely from the quantum mechanics of their constituent electrons under t

250 t is now possible to calculate the ab initio quantum mechanics of very large biological molecules.

251 processes, even those exploiting the laws of quantum mechanics or involving an infinite-dimensional r

252 Using methods of supersymmetric quantum mechanics, pairs of bent waveguides are found wh

253 Geometric phases in quantum mechanics play an extraordinary role in broadeni

254 In quantum mechanics, predictions are made by way of calcul

255 Quantum mechanics predicts that the equilibrium state of

256 Relativistic quantum mechanics predicts that when the charge of a sup

257 ch provide strong experimental evidence that quantum mechanics provides a complete description.

258 Quantum mechanics provides a highly accurate description

259 amer library development methods that employ quantum mechanics (QM) and/or molecular mechanics (MM) e

260 ectrode surface experimentally, or carry out Quantum Mechanics (QM) calculations with a realistic des

261 Here, we carry out Quantum Mechanics (QM) calculations with an explicit des

262 We report results of quantum mechanics (QM) mechanistic studies of Nafion mem

263 akes of these new COFs were determined using quantum mechanics (QM)-based force fields and grand cano

264 Using quantum mechanics (QM, Density Functional Theory) we sho

265 ed molecular orbital and molecular mechanics(quantum mechanics:quantum mechanics')] computational stu

266 ions to update atomic partial charges of the quantum mechanics region and to ensure consistent electr

267 ch argues that the consistency of elementary quantum mechanics requires that the electromagnetic fiel

268 In the early days of quantum mechanics, Schrodinger noticed that oscillations

269 orismate mutase (TtCM) is described by using quantum mechanics (self-consistent-charge density-functi

270 Relativity and quantum mechanics show that even a single particle of ma

271 l (-0.72 kcal/mol) is smaller than that from quantum mechanics simulations (-2.8 kcal/mol) but is clo

272 Combined with quantum mechanics simulations, this result provides insi

273 function and dimer interaction energies from quantum mechanics simulations.

274 eys the principles of general relativity and quantum mechanics, such a picture is, at most, a conveni

275 Quantum mechanics suggests that amorphous bands nucleate

276 Here we derive a semiclassical extension of quantum mechanics that applies to different metrics, but

277 ally on entanglement-a fundamental aspect of quantum mechanics that causes parts of a composite syste

278 nd points to a very interesting structure of quantum mechanics that was hitherto unnoticed.

279 the light of applications of zero forcing in quantum mechanics, the link with Boolean functions may s

280 In non-relativistic quantum mechanics, these are independent, resulting in l

281 Here however we show that in quantum mechanics this is not true!

282 l methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional The

283 Then, we use quantum mechanics to determine the deformation mechanism

284 We use quantum mechanics to elucidate the mechanism for the rea

285 imulation approach of molecular dynamics and quantum mechanics to investigate the binding modes of ph

286 We used quantum mechanics to investigate the reaction paths for

287 To provide design guidelines, we use quantum mechanics to predict the detailed atomistic mech

288 ryptography exploits the fundamental laws of quantum mechanics to provide a secure way to exchange pr

289 the Kernel Energy Method we apply ab initio quantum mechanics to study the relative importance of we

290 aviour without assuming the applicability of quantum mechanics to the system in question, this experi

291 ink I can safely say that nobody understands quantum mechanics." Today we know that quantum theory de

292 n 1929, only three years after the advent of quantum mechanics, von Neumann and Wigner showed that Sc

293 study of magnetism dates back to the dawn of quantum mechanics when Bethe solved the famous Heisenber

294 his insight led us to develop an approach to quantum mechanics which relies on pre- and postselection

295 In reality, all physical systems obey quantum mechanics, which obeys no such rule.

296 s, implicit solvent molecular mechanics, and quantum mechanics with a self-consistent reaction field

297 We used density functional theory quantum mechanics with periodic boundary conditions to d

298 rising and counter-intuitive consequences of quantum mechanics, with potent applications in cryptogra

299 th in computational difficulty of the use of quantum mechanics, with the number of atoms in the molec

300 espondence between statistical mechanics and quantum mechanics, yielding an expression for the charac