ライフサイエンスコーパス: potential energy

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

2 rsts powered by the release of gravitational potential energy.

3 ed for a conformer with a comparatively high 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 le free energies with good estimates of both potential energies and entropies.

8 the lateral variations of the gravitational potential energies and the slab-pull forces.

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

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

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

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

13 he structure and analysis of the interaction potential energy are not straightforward approaches to p

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

15 bons at air bubble surfaces may increase the potential energy barrier in the thin liquid film.

16 two fragments, facilitating a relatively low potential energy barrier of only 0.6 eV in the ionized d

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

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

19 state, it is the dynamics, and not only the potential energy barriers, that determine the catalytic

20 arison of our experimental observations with potential energy calculations suggests that the lowest e

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

22 ind that days with high convective available potential energy (CAPE) and strong low-level wind shear

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 uctuations while varying native constraints, potential energy change upon mutation, frustratometer an

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

29 le endocarp byproduct, we examine both their potential energy contribution by decentralized gasificat

30 Moreover, we find that the maximum in the potential energy curve for the singlet state occurs at a

31 When potential energy curves are recalculated with methyl gro

32 and a sufficiently flexible basis set gives potential energy curves very close to those from the QMC

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

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

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

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

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

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

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

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

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

42 DH:ubiquinone oxidoreductase) uses the redox potential energy from NADH oxidation by ubiquinone to tr

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

44 Site Directed Mutator (SDM) is a statistical potential energy function that uses environment-specific

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

46 s corresponding to the dihedral terms in the potential energy function were obtained.

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

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

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

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

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

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

53 urrent biomolecular simulations are based on potential energy functions that treat the electrostatic

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

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

56 parameterize hydrogen bond and electrostatic potential energy functions.

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

58 energy from absorbed sunlight into chemical potential energy in the form of a charge-separated state

59 t state in which all the energy is stored as potential energy in the interface.

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

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

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

63 The theory predicts that the potential energy is highly dependent on the ionic streng

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

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

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

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

68 e role played by total parity in acting as a potential energy landscape filter.

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

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

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

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

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

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

75 methods to understand the modulation of the potential energy landscape of the receptor by two full a

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

77 ortance of exploring the full intermolecular potential energy landscape when studying systems which m

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

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

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

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

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

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

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

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

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

87 ld estimates of landslide duration, momenta, potential energy loss, mass, and runout trajectory.

88 ification and also identified and quantified potential energy losses that result from their usage.

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

90 monitored by means of three two-dimensional potential energy maps calculated as a function of three

91 article types that feature simple shapes and potential energies motivated by structural studies.

92 The total potential energy of a tetrapod is found to be lower than

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

94 storm-track intensity and the mean available potential energy of the atmosphere, and show how this qu

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

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

97 aths are substantially more diverse than the potential energy paths.

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

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

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

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

102 A potential energy profile generated by varying the psi di

103 The potential energy profile of a bistable binary switch is

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

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

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

107 Computed potential energy profiles (PEPs) reveal a lower yl oxo e

108 semblance with previously calculated CIs and potential energy profiles along the amino moiety in guan

109 -state theory based on high-level calculated potential energy profiles are unable to account for the

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

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

112 Potential energy reductions in the United States vehicle

113 A potential energy saving of 81%, compared to a traditiona

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

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

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

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

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

119 2.7 J/g), and physic nut (6420.0 J/g) may be potential energy sources for ruminant animals.

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

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

122 Potential energy surface (PES) computations indicate tha

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

124 A potential energy surface (PES) for the initial reaction

125 The potential energy surface (PES) for the relevant system i

126 of the global minimum on the intermolecular potential energy surface (PES) is negative for one and t

127 ponding oxocarbenium 3, coupled with relaxed potential energy surface (PES) scans (M06-2X/6-311+G**,

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

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

130 tified computationally on the S0, S1, and T1 potential energy surface agree with earlier experimental

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

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

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

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

135 iate occupies a shallow minimum on the QM/MM potential energy surface and can undergo fragmentation t

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

137 mportance of the highly anharmonic O...H...N potential energy surface and the influence of proton vib

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

139 This potential energy surface appears to be flat, with only a

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

141 simulations on a full-dimensional ab initio potential energy surface are used to characterize the pr

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

143 The potential energy surface bifurcates and the cycloadditio

144 e calculations also indicate that there is a potential energy surface bifurcation between CHCR and th

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

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

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

148 A calculated potential energy surface for surface translation indicat

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

150 The potential energy surface for the interconversion of thes

151 e report a unique full-dimensional ab initio potential energy surface for the O((3)P) + methane react

152 , which give a high-level description of the potential energy surface for the protein folding simulat

153 The potential energy surface for the relevant system is expl

154 Here, we report an accurate global potential energy surface for this reaction.

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

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

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

158 RRKM calculations on the CCSD(T)/aug-cc-pVTZ potential energy surface indicated that the cleavage of

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

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

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

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

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

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

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

166 By mapping the potential energy surface of each oxidant, our calculatio

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

168 -methyl group, which were competitive on the potential energy surface of the ground electronic state

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

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

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

172 /MM hybrid approach was used to describe the potential energy surface of the whole system.

173 Furthermore, the potential energy surface revealed numerous surprising fe

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

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

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

177 OAr)(3)](2)(mu-C(2)O(2)) are identified, and potential energy surface scans indicate that the ynediol

178 Static reaction pathways on the potential energy surface starting from the metastable in

179 um wave packet methods on an accurate global potential energy surface that excitations in the H(2)O v

180 a comprehensive knowledge of the underlying potential energy surface that governs the motion of each

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

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

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

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

185 abietadienyl cation revealed an interesting potential energy surface with a bifurcating reaction pat

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

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

188 ulations, using an accurate full-dimensional potential energy surface, are in accord with and help to

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

190 Due to shallow minima in the potential energy surface, electronic coupling can vary b

191 fluoronium ion 1, although a minimum on the potential energy surface, is 12.8 kcal/mol less stable t

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

193 t residence time in the active region of the potential energy surface, the electronic energy is conve

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

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

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

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

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

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

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

201 he particle motions follow an electrodynamic potential energy surface.

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

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

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

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

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

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

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

209 the molecular dynamics on the excited-state potential energy surface.

210 uously revisit that particular region of the potential energy surface.

211 and they all lie very close in energy on the potential energy surface.

212 a strong desymmetrization to the bifurcating potential energy surface.

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

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

215 ((3)3), but they also reveal a very shallow potential energy surface.

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

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

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

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

220 to follow the dynamics, first on an anionic potential-energy surface (pes*) and subsequently on the

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

222 The shape of the triplet potential-energy surface shows that the rearrangement in

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

224 The unusual electronic features of the four potential energy surfaces (PESs) associated with the fou

225 cs of formaldehyde are reported on ab initio potential energy surfaces (PESs) for electronic states S

226 io G3(MP2,CC)/B3LYP/6-311G** calculations of potential energy surfaces (PESs) for the reactions of cy

227 eaction involving triplet- and singlet-state potential energy surfaces (PESs) interconnected by inter

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

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

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

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

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

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

234 of the sample molecules proceed along steep potential energy surfaces and conical intersections.

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

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

245 strate that minimal synthetic engineering of potential energy surfaces based on theoretical predictio

246 re complex reactions involving proteins, the potential energy surfaces become rougher, resulting in h

247 dications, 3b and 6b, are also minima on the potential energy surfaces but they are significantly les

248 r K(+) over Na(+), analysis of its multi-ion potential energy surfaces can provide clues about how se

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

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

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

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

253 The potential energy surfaces for decarbamoylation of FAAH c

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

255 ity functional theory (DFT) to construct the potential energy surfaces for various plausible reaction

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

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

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

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

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

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

262 Potential energy surfaces of electronically excited stat

263 MRCI, OM2/MRCI) to explore the S(0) and S(1) potential energy surfaces of OHBI and to locate the rele

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

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

266 The potential energy surfaces of the NAPA conformers along t

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

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

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

270 These potential energy surfaces revealed the existence of a co

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

272 arch for global minima through their folding potential energy surfaces to find the native conformatio

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

274 on the ground state C(10)H(10) and C(10)H(9) potential energy surfaces were carried out at the DFT B3

275 Relevant regions of the potential energy surfaces were explored with second-orde

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

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

278 bserved products are proposed based on these potential energy surfaces, constrained by the results of

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

280 necessary to remove ambiguity among possible potential energy surfaces.

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

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

283 the deep wells at bent geometries in the and potential energy surfaces.

284 ular dynamics simulations based on ab initio potential energy surfaces.

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

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

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

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

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

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

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

297 The interfacial potential energy was calculated using extended Derjaguin

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

299 rise from the release at the polar region of potential energy within the supercoiled DNA.

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