ライフサイエンスコーパス: potential energy

1 ed for a conformer with a comparatively high potential energy.

2 ntributes a single term to a total analog of potential energy.

3 rsts powered by the release of gravitational potential energy.

4 upled-cluster theory calculation of accurate potential energies.

5 rinciples layer-resolved calculations of the potential energy across the nominal LaNiO3/SrTiO3 interf

6 t differences in hydrogen bond structure and potential energy after association (model II) and thus s

7 3 CC dimer is symmetrical and has the lowest potential energy although its intra-dimer interface has

8 le free energies with good estimates of both potential energies and entropies.

9 e pericyclases, computational simulations of potential energies and molecular dynamics, and site-dire

10 d by tryptophan 7-halogenase, by calculating potential energy and free energy surfaces using two diff

11 scape analysis indicates that both the total potential energy and the contact energy decrease as nati

12 The calculations for both the potential energy and the free energy profiles showed ver

13 odynamic models, incorporating gravitational potential energy and tractions from plate motions or rel

14 e of 24-h electricity generation shows great potential energy applications of off-grid and battery-fr

15 Finally, the individual components of the potential energy are analyzed, and chemical intuition is

16 We refer to this potential energy as latent free energy and describe a me

17 A geometrical potential energy barrier develops during the budding tha

18 action that passes through a high but narrow potential energy barrier, leading to formation of a prod

19 n less than a second they can tunnel through potential energy barriers that are several electron-volt

20 e attracted to landscape basins separated by potential energy barriers.

21 The potential energy benefits of vehicle lightweighting are

22 is caused by increasing convective available potential energy (CAPE) and decreasing lifting condensat

23 al wind shear (VWS) and convective available potential energy (CAPE) are moderate to high and ambient

24 is proportional to the convective available potential energy (CAPE) times the precipitation rate.

25 se thunderstorms is the convective available potential energy (CAPE).

26 rgy of interacting particles (the mean local potential energy change caused by thermal fluctuations)

27 ignificantly more reduced (i.e., have higher potential energy) compared to the corals and interfaces.

28 strated successes from using knowledge-based potential energies, computing entropies of proteins has

29 In this potential energy conservation mechanism, WRKY1 integrate

30 The potential energy contained in the controlled mixing of w

31 e supported by ab initio calculations of the potential energy curves as a function of the C-I distanc

32 ain this distinction, we computed the proton potential energy curves in four substituted triads using

33 rved in the position of the crossings in the potential energy curves, and very likely a greater non-a

34 his is because OME-A feedback dominates eddy potential energy destruction, which dissipates more than

35 A partial potential energy diagram for initial binding of O2 is co

36 After seconds of hold time, gravitational potential energy differences from as little as micromete

37 ormal-state scattering rate, the change from potential-energy driven to kinetic-energy driven pairing

38 as a function of network size: the internal potential energy, entropy, free potential energy, intern

39 mizing the combined strain and gravitational potential energy explains the propagation path.

40 dissipates more than 70 per cent of the eddy potential energy extracted from the Kuroshio Extension J

41 he form of string-like atomic displacements, potential energy fluctuations and particle displacements

42 es for both gaits, on the basis of estimated potential energy fluctuations of the wearer's center of

43 ed" noncovalent interactions, as a source of potential energy for driving the response.

44 nds efficiently transduce photonic energy to potential energy for excited-state bond-breaking and bon

45 ure-based model is that part, or all, of the potential energy function is defined by a known structur

46 The model is governed by a potential energy function that, at present, we derive ad

47 tally involves quantum states bound within a potential energy function with multiple minima.

48 work, RACER implements a novel effective vdW potential energy function, which led us to re-parameteri

49 econd order expansion about a minimum of the potential energy function, which limits opportunities to

50 ions between monomers is encapsulated by the potential energy function.

51 y, specific focus is on different classes of potential energy functions built upon a hierarchy of app

52 general approach to developing thermodynamic potential energy functions for ferroelectric materials b

53 proteins and random samples of the space of potential energy functions of binary alphabets.

54 nt progress in the development of analytical potential energy functions that aim at correctly represe

55 lculations, combined with computations using potential energy functions to identify the best mechanis

56 We show that most recent potential energy functions, which include explicit short

57 parameterize hydrogen bond and electrostatic potential energy functions.

58 nic structure theory are coupled so that the potential energy, gradient, and Hessian required from th

59 asymmetric with respect to conformation and potential energy; however, the T = 3 CC dimer is symmetr

60 Furthermore, using MD potential energy in our BD simulations of tubulin dimers

61 ansfer from sunlight into organic matter and potential energy, in addition to cell development and ge

62 the internal potential energy, entropy, free potential energy, internal pressure, pressure, and bulk

63 ent, 0.93; bias, -0.02+/-0.03 J), mechanical potential energy (intraclass correlation coefficient, 0.

64 ial atom) when the inversion symmetry of the potential energy is broken by simply changing the applie

65 We found that the lateral potential energy is not significantly different among th

66 Elastic potential energy is stored and released twice using two

67 m the driving of surface wave modes in which potential energy is stored in elastic properties of the

68 rious barrier-hopping processes on a fractal potential energy landscape (PEL) in which shear transfor

69 es in glasses can be neatly expressed by the potential energy landscape (PEL).

70 lows a semi-quantitative construction of the potential energy landscape and brings a new perspective

71 s (global minima) of the system's stationary potential energy landscape caused by a noise-induced def

72 solid-electrolyte host framework modify the potential energy landscape for the mobile ions, resultin

73 lly occurring toggle switches could tune the potential energy landscape in a desirable manner.

74 experimental data then used to delineate the potential energy landscape in terms of statistical proba

75 bination of solid-state NMR spectroscopy and potential energy landscape modelling of synthetic triple

76 ning tunneling microscope to sense the local potential energy landscape of an adsorbed molecule with

77 This allows us to qualitatively predict the potential energy landscape of each protein.

78 ics requires taking the effective disordered potential energy landscape of strongly excited crystals

79 rogressive increase in the degeneracy of the potential energy landscape of the BiFeO(3) system exempl

80 elop a probabilistic approach that employs a potential energy landscape perspective coupled with a ma

81 amical properties by changing the underlying potential energy landscape, and skewing it in favor of t

82 cements and stresses at saddle points of the potential energy landscape, we show that thermally activ

83 y analyzing the ruggedness of the associated potential energy landscape, we underpin the molecular or

84 do not interact and travel through a static potential energy landscape.

85 related to the hierarchical structure of the potential energy landscape.

86 respond to barrier-crossing transitions on a potential energy landscape.

87 intermediates is determined not only by the potential-energy landscape, but also by selective energy

88 on (JJ) that is characterised by complicated potential energy landscapes (PEL) consisting of sets of

89 Our results show that the potential energy landscapes have a distinct funnel-like

90 Such funnel-shaped potential energy landscapes may be typical of broad clas

91 ar crystallization can involve funnel-shaped potential energy landscapes through a detailed analysis

92 change charge at the desired electrochemical potentials (energy levels) and at different protein site

93 ossess lower five-fold symmetries and higher potential energies, making them more likely to participa

94 sing moisture also affect the mean available potential energy (MAPE), which is the energetic reservoi

95 ed JT complexes, Fe(2+)O(4), their adiabatic potential energy, non-linear and quantum dynamics, have

96 ously due to the low oxidation and reduction potential energies of the ITO thin films at high tempera

97 t a general strategy to harness the embedded potential energy of effectively spring-loaded C-C and C-

98 te-limiting ADP release step rather than the potential energy of the lever arm angle.

99 compared with controls, as well as a higher potential energy ( P<0.0001) and energy per ejected volu

100 automatic procedure for the optimization of potential energy parameters based on metaheuristic metho

101 imeric computational oligomer had the lowest potential energy per monomer and was consistent with ros

102 nitial angle of wrinkle as observed from the potential energy plots extracted from MD trajectories an

103 laring practices at AD facilities can reduce potential energy production by 10 to 40%.

104 back inevitably leads to a reduction in eddy potential energy production in order to balance the ener

105 The potential energy profile for the F+(H2 O)3 -->HF+(H2 O)2

106 A potential energy profile generated by varying the psi di

107 The potential energy profile of a bistable binary switch is

108 ed quantitative derivation of the asymmetric potential energy profile of individual module rupture an

109 o account the downhill nature of the overall potential energy profile, Paths 5 and 6 which proceed vi

110 Three-dimensional reaction potential energy profiles (More O'Ferrall-Jencks plots)

111 Derjaguin-Landau-Verwey-Overbeek (DLVO) potential energy profiles were constructed for the exper

112 ne and para-nitro aniline, and generated the potential energy profiles with the DFT/B3LYP/6-31+G(d,p)

113 Potential energy reductions in the United States vehicle

114 elongated body shape of Antarctic krill and potential energy savings, also may help determine the th

115 rage, at and above room temperature and with potential energy savings, comparatively to refrigeration

116 A 2D potential energy scan has been carried out at B3LYP/6-31

117 c transition structures, together with QM/MM potential energy scans along each of these modes to asse

118 ion-based Sequence Selection to generate low potential energy sequences.

119 excited state lifetime (<25 ps) renders them potential energy sinks able to compete with the reaction

120 biofuel production, another widely promoted potential energy source from arid systems.

121 2.7 J/g), and physic nut (6420.0 J/g) may be potential energy sources for ruminant animals.

122 regions of the substrate, resulting in lower potential energy states.

123 Bs) are attracting increasing attention as a potential energy storage system owing to the abundance o

124 input but without corresponding increases in potential energy storage.

125 inamide adenine dinucleotides (NADH) from 91 potential energy substrates simultaneously.

126 d nicotinamide adenine dinucleotides from 91 potential energy substrates.

127 Analysis of the potential energy surface (at the M06-2X/6-311+G(d,p) lev

128 -ylmethyl-X systems by defining the reaction potential energy surface (PES) and then carrying out a d

129 e local spin density distribution, shape the potential energy surface (PES) associated with chemical

130 affect the barrier crossing dynamics in the potential energy surface (PES) between (C2H2)n(+) isomer

131 Potential energy surface (PES) computations indicate tha

132 od, but little detail is known about how the potential energy surface (PES) determines reaction outco

133 on temperature was then used to establish a potential energy surface (PES) diagram along the photodi

134 ntum scattering on an ab initio based global potential energy surface (PES) that HF-HF inelastic coll

135 pidly heated nitrogen gas using an ab initio potential energy surface (PES).

136 tion barriers and explore large parts of the potential energy surface (PES).

137 s of reactions occurring on the ground state potential energy surface after reaching structures gener

138 y conformer can access a large region of the potential energy surface AITC(gamma,epsilon,...) with 12

139 ns and classical trajectories on an accurate potential energy surface allows us to trace the origin o

140 The double-well potential energy surface along the umbrella inversion co

141 unctional Theory (DFT) investigations of the Potential Energy Surface and Bond Energy Decomposition A

142 y intermediates and transition states on the potential energy surface and density functional theory c

143 s the nature of the electronic excited-state potential energy surface and how this surface facilitate

144 control barrier heights on the excited-state potential energy surface and therefore determine speed,

145 dsorption characteristics, variations in the potential energy surface are capable of prohibiting prob

146 Additionally, a computed potential energy surface around the major transition str

147 ent fragments 'roam' on a flat region of the potential energy surface before reacting with one anothe

148 The potential energy surface bifurcates and the cycloadditio

149 In the ASM, the potential energy surface DeltaE(zeta) along the reaction

150 ics, we use a theoretical approach combining potential energy surface determination, statistical frag

151 ch reveals chirality-dependent excited-state potential energy surface displacement in different nanot

152 plexity of the multidimensional ground-state potential energy surface explored by the photoswitch and

153 The potential energy surface features around 1 were pinpoint

154 try molecules were found to be minima on the potential energy surface for all Sn F4n+2 systems studie

155 We have explored the full potential energy surface for the concerted and stepwise

156 We present here a new 6-dimensional potential energy surface for the ground electronic state

157 A computed two-dimensional cut of the potential energy surface for the reaction of the singlet

158 and inexpensively reproduces the water dimer potential energy surface from the coupled-cluster single

159 A comprehensive 2D plot of reaction potential energy surface further proves that the sequent

160 A 3D potential energy surface generated for this reaction rev

161 tum-chemical calculations reveal that the T1 potential energy surface is barrierless along the coordi

162 For Si4F4 a full two-mode b1g-b2g adiabatic potential energy surface is calculated showing explicitl

163 rsion, and bifurcation on the force-modified potential energy surface leads to the product distributi

164 ual pigment rhodopsin has been attributed to potential energy surface modifications enabled by evolut

165 In view of the results on 2 and 3, the potential energy surface of 1 was reinvestigated with de

166 The slippery potential energy surface of aryl nitrenes has revealed u

167 and provide insight regarding the electronic potential energy surface of CH(3)(-).

168 on, is computed to be a local minimum on the potential energy surface of CsF5 , surrounded by reasona

169 electrostatics and its role in altering the potential energy surface of the bound ligands suggests t

170 mediates and transition states formed on the potential energy surface of the competing reactions.

171 e map out an accurate ab initio ground-state potential energy surface of the K2Rb complex in full dim

172 The gas-phase potential energy surface of the penta-anion has eight eq

173 clooxygenase active site for calculating the potential energy surface of the reaction.

174 sed PLYs does not feature any minimum in the potential energy surface of the system.

175 twork (DNN) model to represent the ab initio potential energy surface of water from DFT calculations

176 d breaking of H-bonds in a highly anharmonic potential energy surface require a quantum mechanical tr

177 Furthermore, the potential energy surface revealed numerous surprising fe

178 tional theory (M05-2X) is used to survey the potential energy surface revealing the mechanism of the

179 Exploration of the potential energy surface reveals that the cyclization st

180 ational analysis of the homoallyic expansion potential energy surface reveals that the indirect 5-exo

181 The computational modeling of the potential energy surface reveals that the reaction favor

182 The calculated potential energy surface shows a reaction mechanism of s

183 However, there is no well on the triplet potential energy surface that could support such a compl

184 ecific and stereospecific alterations in the potential energy surface that underlie these changing pr

185 d as MM, QM + MM, and QM/MM dependent on the potential energy surface used to represent the peptide-H

186 ombination with on-the-fly evaluation of the potential energy surface using electronic structure theo

187 e a ballistic mechanism on the excited state potential energy surface whereby molecules are almost in

188 abco in these co-crystals follows a six-fold potential energy surface with three lowest energy minima

189 lectronic structure can be described using a potential energy surface with two minima, sigma(u)* and

190 We construct a DFT(M05-2X) potential energy surface with two minor barriers for the

191 culations, based on a highly accurate F + H2 potential energy surface, convincingly assign these peak

192 nions, which in turn modulates the Li(+) ion potential energy surface, increasing local barriers for

193 ational quantum dynamics, using an ab initio potential energy surface, successfully describes the sub

194 This feature of the reaction potential energy surface, which allows separation of mon

195 om the wavepacket motion on the ground state potential energy surface, which also indicates the prese

196 t quantum simulations with a many-body water potential energy surface, which exhibits chemical and sp

197 concerted or stepwise trajectories along the potential energy surface, while reaction with benzene in

198 e arising from relaxation along the reactive potential energy surface.

199 a strong desymmetrization to the bifurcating potential energy surface.

200 al and in the energy levels of the [H, C, N] potential energy surface.

201 rformed on a new full-dimensional, ab initio potential energy surface.

202 ((3)3), but they also reveal a very shallow potential energy surface.

203 which predict a larger reactivity on the A'' potential energy surface.

204 based on bound eigenstates of the molecular potential energy surface.

205 nformers, 1-ax and 1-eq, were located on the potential energy surface.

206 EELS) probe different regions of the anionic potential energy surface.

207 table complexes that represent minima on the potential energy surface.

208 he particle motions follow an electrodynamic potential energy surface.

209 rajectory calculations on a global ab initio potential energy surface.

210 rbon-carbon cleavages occur on a rather flat potential energy surface.

211 their origin in the anisotropy of the atoms' potential energy surface.

212 rbenium ion 3 were found to be minima on the potential energy surface.

213 prediction of a high-quality first-principle potential energy surface.

214 ition state is not a stationary point on the potential energy surface.

215 respond to stationary points at the reaction potential energy surface.

216 trajectory on the bifurcated force-modified potential energy surface.

217 , how DASA switches can be guided along this potential energy surface.

218 ssociated ISC on the (spin) adiabatic ground potential energy surface.

219 evertheless, TS8 is key to understanding the potential energy surface; there is a low barrier for the

220 f hydrogen trajectories across an anharmonic potential-energy surface could reproduce the observed is

221 Potential-energy surface for various channels for the ox

222 rently and populate different regions of the potential-energy surface of that ion.

223 bining a machine-learning (ML) model for the potential-energy surface with efficient, fragment-based

224 tope-induced desymmetrization on a symmetric potential-energy surface.

225 tope-induced desymmetrization on a symmetric potential-energy surface.

226 ombination of DFT calculated two-dimensional potential energy surfaces (2D PES) and the quadratic syn

227 n focus is on methods for building molecular potential energy surfaces (PES) in internal coordinates

228 ent points on both alpha- and beta-lapachone potential energy surfaces (PES), according to the activa

229 sed to explore the sextet and quartet energy potential energy surfaces (PESs) of the title reaction,

230 Most applications are still based on potential energy surfaces (PESs) or forces computed with

231 theoretical focus is on generating accurate potential energy surfaces (PESs) that can be used in det

232 A') accessing the triplet and singlet C7 H8 potential energy surfaces (PESs) under single collision

233 red to bare NPs, as indicated by DFT-derived potential energy surfaces (PESs).

234 ck of guidelines for designing excited-state potential energy surfaces (PESs).

235 energy crossing point (MECP) between the two potential energy surfaces and elucidate the detailed pat

236 ation cross sections shed important light on potential energy surfaces and energy flow within a molec

237 al structural dynamics link between computed potential energy surfaces and optical transient absorpti

238 gress in the calculation of multidimensional potential energy surfaces and quantum dynamics calculati

239 sis of the six most stable conformers on the potential energy surfaces and the determination of their

240 -the-art calculations of both the underlying potential energy surfaces and the reaction dynamics, not

241 We show that different parts of the potential energy surfaces are stabilized to different ex

242 Potential energy surfaces are the central concept in und

243 al intersections (CoIns) of multidimensional potential energy surfaces are ubiquitous in nature and c

244 geometry optimization on the S0, S1, and T1 potential energy surfaces as well as coupled cluster [CC

245 The exploration of the potential energy surfaces associated with two reactive c

246 These observations expose features of the potential energy surfaces controlling cobalamin reactivi

247 ve nearly identical lengths and very similar potential energy surfaces despite DeltaGf differences >8

248 antum scattering calculations on the triplet potential energy surfaces developed by Rogers et al..

249 also provide computational insights into the potential energy surfaces for COS/H2S release from each

250 nctional embedding theory, the excited-state potential energy surfaces for dissociation of N2 on an F

251 Global potential energy surfaces for the initial decomposition

252 The calculated potential energy surfaces for these transformations comb

253 analysis (using the MESMER package) based on potential energy surfaces from G4 theory was used to dem

254 he minimum-energy crossing point for the two potential energy surfaces has been identified.

255 y of the npi* states and the topology of the potential energy surfaces in the vicinity of conical int

256 ternal motions due to the shallowness of the potential energy surfaces involved and the flexibility o

257 roperties of molecules on the force-modified potential energy surfaces is the key to gain an in-depth

258 However, the complexity of multi-dimensional potential energy surfaces means that this remains challe

259 Computational investigation of the potential energy surfaces of dehydro[10]- and dehydro[14

260 Potential energy surfaces of electronically excited stat

261 uld be used to provide information about the potential energy surfaces of previously uninvestigated m

262 The potential energy surfaces of the E2' reactions leading t

263 Calculations based on high-level potential energy surfaces of the multiple excited states

264 to the subtle dynamics on the low-lying FH2O potential energy surfaces over a wide range of nuclear c

265 ate the Lambda-doublet ratio when concurrent potential energy surfaces participate in the reaction.

266 scattering calculations on the new iCSZ-LWAL potential energy surfaces provides a detailed explanatio

267 dynamically Stark shifting the excited-state potential energy surfaces rather than aligning molecules

268 many-particle tunneling in high-dimensional potential energy surfaces remains poorly understood.

269 haracteristic properties of their respective potential energy surfaces that affect or hinder the dete

270 Potential energy surfaces were calculated (at the M06-2X

271 racy between two Born-Oppenheimer electronic potential energy surfaces).

272 rizability, well-characterized excited-state potential energy surfaces, and nonadiabatic dissociation

273 lectivity prediction in systems with complex potential energy surfaces, but also for the mechanisms o

274 ilable earlier, including exploration of the potential energy surfaces, characterization of the obser

275 Some unifying concepts such as potential energy surfaces, free energy, master equations

276 sing points between the reactant and product potential energy surfaces, indicating that electron tran

277 atom QMT through crossing triplet to singlet potential energy surfaces.

278 erformed on state-of-the-art coupled-cluster potential energy surfaces.

279 ovel entities are minima on their respective potential energy surfaces.

280 anisms of the reaction on the two concurrent potential energy surfaces.

281 necessary to remove ambiguity among possible potential energy surfaces.

282 formed by the ground-state and excited-state potential energy surfaces.

283 ss and provide information about hilltops on potential energy surfaces.

284 characterizing the transition states on the potential energy surfaces.

285 y their evolution along vibronically coupled potential energy surfaces.

286 tude level, and how the underlying molecular potential-energy surfaces and dynamics may influence thi

287 drogen that uses machine learning to 'learn' potential-energy surfaces and interatomic forces from re

288 The potential-energy surfaces for the formation of the latte

289 -CAPTR activation was then used to probe the potential-energy surfaces of the precursor and product i

290 Potential-energy surfaces, developed using the CASSCF me

291 However, the CG model, potential energy terms, and parameters are typically not

292 within the contact area, and the mechanical potential energy that depends on the external moment app

293 ) reversibly convert electrical and chemical potential energy through redox reactions at the interfac

294 esting ambient mechanical energy as electric potential energy through water droplets by making altern

295 intraplate deformation, while gravitational potential energy variations have a minor role.

296 interface chemical species, as well as local potential energy variations, along the direction perpend

297 g a simulated annealing protocol to generate potential energy vs. RMSD landscapes.

298 the chains have different conformations and potential energies, with the T = 3 C chain having the lo

299 aprotic environments, thereby decreasing the potential energy within the hydrogen bond.

300 have determined and compared the chemistry, potential energy yielding reactions, abundance, communit