ライフサイエンスコーパス: quantum chemistry

1 vis, MCD, IR, EPR, and NMR spectroscopy; and quantum chemistry.

2 ation and computation, particle physics, and quantum chemistry.

3 y, UV/vis, and fluorescence spectroscopy and quantum chemistry.

4 ately by today's first-principles methods of quantum chemistry.

5 hysics to cosmology and from astrophysics to quantum chemistry.

6 ulating its fluoride ion affinity (FIA) with quantum chemistry.

7 ns is among the most challenging problems in quantum chemistry.

8 r potential exponential quantum advantage in quantum chemistry.

9 om scale, outperforming the gold-standard of quantum chemistry.

10 d operando (57)Fe Mossbauer spectroscopy and quantum chemistry.

11 tions followed by spectral computation using quantum chemistry.

12 n materials science, high-energy physics and quantum chemistry.

13 thetic chemistry, spin physics and ab initio quantum chemistry.

14 ency and accuracy of quantum measurements in quantum chemistry.

15 n the selected HES and the target PAEs using quantum chemistry.

16 damental and applied physics, and controlled quantum chemistry.

17 ds increased synergy of machine learning and quantum chemistry.

18 hem is one of the major challenges of modern quantum chemistry.

19 rs who would like to explore applications in quantum chemistry.

20 algorithms and results that are relevant for quantum chemistry.

21 tigated using photoelectron spectroscopy and quantum chemistry.

22 defined quantum states lies at the heart of quantum chemistry.

23 n of quantum theory, molecular dynamics, and quantum chemistry.

24 ix Renormalization Group (DMRG) methods from quantum chemistry.

25 tem that poses a challenge for computational quantum chemistry.

26 ns has been developed using first principles quantum chemistry.

27 stems is a longstanding goal of theoretical (quantum) chemistry.

28 simulation(15-17), ultracold collisions(18), quantum chemistry(19) and beyond-the-standard-model sear

29 Topological quantum chemistry(4) has enabled the understanding of an

30 s, from strongly correlated fermions(1-3) to quantum chemistry(4-6) and from atomic and molecular sys

31 itate precision measurement and the study of quantum chemistry(6).

32 In this study, we use quantum chemistry and ab initio molecular dynamics to mo

33 ous simulated media using density functional quantum chemistry and computational kinetics methods.

34 to investigate aspects of few-body physics, quantum chemistry and fundamental physics in new regimes

35 Classical molecular dynamics coupled with quantum chemistry and grand canonical Monte Carlo are ut

36 tional optimization(6-8) of Hamiltonians for quantum chemistry and magnetism(9).

37 w well-established concepts in the fields of quantum chemistry and material sciences have to be adapt

38 fermions are central to our understanding of quantum chemistry and materials problems(2), and can lea

39 molecular transition intensities is vital to quantum chemistry and metrology, yet even simple diatomi

40 possibility of using the combination of NMR, quantum chemistry and molecular docking to facilitate th

41 Inspired by quantum chemistry and molecular dynamics, such "halogen

42 second transient absorption experiments with quantum chemistry and nonadiabatic dynamics simulations

43 It is a staple of quantum chemistry and physics computations.

44 eratures provide an ideal testing ground for quantum chemistry and scattering theories, because they

45 Topological quantum chemistry and symmetry-based indicators have fac

46 tic exposure, we took advantage of ab initio quantum chemistry and synthesized the inner lipoyl domai

47 west energy cluster geometries identified by quantum chemistry and the experimental and theoretical O

48 Quantum chemistry and time-resolved spectroscopy are app

49 Quantum chemistry and ultrafast spectroscopy were used t

50 tinguished by the use of molecular dynamics, quantum chemistry, and ion mobility calculations, to gen

51 solve diverse problems in materials science, quantum chemistry, and machine learning.

52 Using homology modeling, quantum chemistry, and molecular dynamics, a model of th

53 onal challenge relevant to material science, quantum chemistry, and particle physics.-5.4pc]Please no

54 The structural validation problem using quantum chemistry approaches (confirm or reject a candid

55 ned ultrafast spectroscopy and computational quantum chemistry approaches.

56 modeling and ab initio multiconfigurational quantum chemistry are combined to investigate the reacti

57 The myriad tools of quantum chemistry are now widely used by a diverse commu

58 toelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree

59 zed artificial membranes (IAM-HPLC) and with quantum-chemistry based calculations with COSMOmic.

60 tools to predict air-water partitioning, the quantum chemistry-based COSMOtherm ensured the most reli

61 cidation of reaction pathways via automated, quantum-chemistry-based chemical reaction network (CRN)

62 This coefficient was calculated by a quantum-chemistry-based method with a dependence on the

63 We built a quantum-chemistry-based model to rationalize the compoun

64 Here, we explore the use of the commercial quantum-chemistry-based software COSMOtherm to predict e

65 Back to our terrain-we ask "Quantum Chemistry, * ca. 2020?" Then move to examples of

66 Back to our terrain -- we ask "Quantum Chemistry, * ca. 2020?" Then move to examples of

67 Back to our terrain -- we ask "Quantum Chemistry, * ca. 2020?" Then move to examples of

68 Back to our terrain-we ask "Quantum Chemistry, * ca. 2020?" Then we move to examples

69 bility of this approach with an example from quantum chemistry--calculating the ground-state molecula

70 nonadiabatic coupling constants close to the quantum chemistry calculation results, the simulations r

71 CH(3)SNO(2), using comprehensive high-level quantum chemistry calculations [CCSD(T)//MP2/aug-cc-pVTZ

72 ion mechanism at the molecular level through quantum chemistry calculations and ab initio molecular d

73 s investigated by a combination of ab initio quantum chemistry calculations and electrochemical and t

74 In addition, quantum chemistry calculations and molecular dynamics si

75 del based on density functional theory (DFT) quantum chemistry calculations and the assumption that t

76 ts and other related aspects of cluster-type quantum chemistry calculations are discussed in the cont

77 generation of reference libraries and to add quantum chemistry calculations as another tool at their

78 ctivity were then systematically explored by quantum chemistry calculations at B3LYP/6-31 g(d) level.

79 generation (SFG) spectroscopy and ab initio quantum chemistry calculations based on a divide-and-con

80 e present work carried out this task through quantum chemistry calculations based on time-dependent d

81 Corroborating these observations, quantum chemistry calculations demonstrate that these ch

82 Furthermore, quantum chemistry calculations did not provide an explan

83 requency modes of 1,529.1 and 1,568.1 cm(-1) Quantum chemistry calculations further verify that the s

84 ppenheimer effects for specified nuclei into quantum chemistry calculations in an accessible and comp

85 sources of error, and provide an outlook for quantum chemistry calculations in metabolomics studies.

86 Neutron diffraction, X-ray spectroscopy, and quantum chemistry calculations in oxidized, reduced and

87 Quantum chemistry calculations indicate large anharmonic

88 asurements of electric fields and high-level quantum chemistry calculations is a general strategy for

89 It is concluded that the quantum chemistry calculations of barrier lowering are n

90 cular dynamics simulations are combined with quantum chemistry calculations of instantaneous proton-t

91 Quantum chemistry calculations of the NMR chemical shift

92 metabolomics and discuss applications where quantum chemistry calculations offer a solution.

93 Extensive quantum chemistry calculations provide an electronic and

94 In-situ characterizations and quantum chemistry calculations provide insights into the

95 X-ray absorption spectroscopy and quantum chemistry calculations reveal a predominantly tr

96 Quantum chemistry calculations reveal that heptabenzo[7]

97 Quantum chemistry calculations reveal that the reaction

98 Quantum chemistry calculations revealed PhII(OH).NH(3) t

99 Quantum chemistry calculations successfully predict the

100 Quantum chemistry calculations suggest that the photopro

101 l observations are provided by semiempirical quantum chemistry calculations that compare the molecula

102 Model quantum chemistry calculations that rigorously enforce t

103 troscopy in a liquid-microjet and high-level quantum chemistry calculations to determine the electron

104 py, time-resolved infrared spectroscopy, and quantum chemistry calculations to investigate the primar

105 To probe these interactions we used quantum chemistry calculations to predict the energetics

106 dynamics simulations have been combined with quantum chemistry calculations to provide detailed model

107 k, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent

108 Here, we use photoelectron spectroscopy and quantum chemistry calculations to show that the molecula

109 or pK(a), of the zinc-bound water, we apply quantum chemistry calculations to the active site couple

110 transient absorption in combination with the quantum chemistry calculations to unravel the solvent de

111 tering (HRS) as well as their analysis using quantum chemistry calculations validate our hypothesis.

112 Today, research in the field is aided by quantum chemistry calculations which offer insight into

113 bining this ER-BOC principle with hybrid DFT quantum chemistry calculations, accurate predictions of

114 tubules, with molecular docking simulations, quantum chemistry calculations, and theoretical modeling

115 nterpreted through comparison with ab initio quantum chemistry calculations, Franck-Condon simulation

116 We corroborate these findings with quantum chemistry calculations, resolving this unique di

117 Experiments, in conjunction with quantum chemistry calculations, show that the catalytic

118 racterized by photoelectron spectroscopy and quantum chemistry calculations, showing that its most st

119 Quantum chemistry calculations, supported by experimenta

120 Since the latter are mostly based on quantum chemistry calculations, we also provide a short

121 structural homology, molecular docking, and quantum chemistry calculations, we have predicted the bi

122 atrix infrared spectroscopy and relativistic quantum chemistry calculations, we have shown that these

123 dband rotational spectroscopy and high-level quantum chemistry calculations, we probed low-energy iso

124 died by vibrational and NMR spectroscopy and quantum chemistry calculations.

125 ng microwave spectroscopy data and ab initio quantum chemistry calculations.

126 density functional theory quantified through quantum chemistry calculations.

127 iously unexplored dimerization, supported by quantum chemistry calculations.

128 ctories were further validated by high-level quantum chemistry calculations.

129 ar and electronic levels were assessed using quantum chemistry calculations.

130 s non-Born-Oppenheimer effects directly into quantum chemistry calculations.

131 s, in situ, and operando spectroscopies, and quantum chemistry calculations.

132 using isotopically labeled ozone ((18)O) and quantum chemistry calculations.

133 iomedicine, energy storage, and benchmarking quantum chemistry calculations.

134 reactive molecular dynamics simulations and quantum chemistry calculations.

135 ates, by mean-field and multiconfigurational quantum chemistry calculations.

136 rafast spectroscopy combined with high-level quantum chemistry calculations.

137 ile the results are comparable to high-level quantum chemistry calculations.

138 Through molecular dynamics and quantum-chemistry calculations we investigate the methyl

139 The in silico generation of mass spectra by quantum chemistry can aid annotation workflows, in parti

140 hich has been challenged before-and show how quantum chemistry can directly establish reaction mechan

141 Ab initio quantum chemistry can elucidate structural details in th

142 Quantum chemistry can explain and predict many propertie

143 ocess that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, in

144 but it is extremely easy to use with common quantum-chemistry codes.

145 sed high-level density functional methods of quantum chemistry combined with continuum electrostatics

146 In this study, we employ quantum chemistry combined with continuum solvation and

147 Quantum chemistry combined with first-principles kinetic

148 widely recognized in the quantum physics and quantum chemistry communities over the past century.

149 orescence of the emissive species as well as quantum chemistry computations are employed for the rati

150 ort here the results of high-level ab-initio quantum-chemistry computations that demonstrate that S(2

151 sitized solar cell and used first-principles quantum chemistry, coupled with a continuum solvation mo

152 design zinc metallohydrolases starting from quantum chemistry-derived active site geometries.

153 f personal computers worldwide to accelerate quantum chemistry (DFT) calculations.

154 As revealed by quantum chemistry, EPR measurements and transient absorp

155 o reliably reach 'gold standard' accuracy in quantum chemistry for extended surface chemistry.

156 scopy for its experimental determination and quantum chemistry for its theoretical prediction.

157 Incorporating quantum chemistry frameworks into the ML models directly

158 ceived growing attention in machine learning quantum chemistry, given their fundamental importance as

159 Quantum chemistry has firmly established itself as a rel

160 er been clarified and a direct connection to quantum chemistry has never been found.

161 Over the last few decades, quantum chemistry has progressed through the development

162 In this Perspective, I explain why quantum chemistry has so many different methods and why

163 ically inspired approaches to prototypically quantum chemistry in the second quantum revolution.

164 edom of trapped ions for solving problems in quantum chemistry, including molecular electronic struct

165 energy to molecular parameters quantified by quantum chemistry, including the magnitude and sign of t

166 etic resonance (EPR), mass spectrometry, and quantum chemistry, indicate the presence of a nitroso in

167 Quantum chemistry is among the most promising applicatio

168 Quantum chemistry is interested in calculating ground an

169 Quantum chemistry is regarded to be one of the first dis

170 the 11-cis chromophore, multiconfigurational quantum chemistry is used to compare the isomerization m

171 nsition states computed at the semiempirical quantum chemistry level and approximately 7,000 kinetica

172 ch for reaction coordinates using a reliable quantum chemistry method (B3LYP), equilibrated structura

173 The quantum chemistry method QCEIMS is an automatic method t

174 on (CI) has long limited this formally exact quantum chemistry method to only the smallest molecules.

175 k is six orders of magnitude faster than the quantum chemistry method used for training.

176 Here, using semi-empirical quantum chemistry methods and a simple calculation metho

177 d matches the accuracy of highly specialized quantum chemistry methods on the transition-state energy

178 The deployment of many-body quantum chemistry methods onto massively parallel high-p

179 the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a

180 more detailed calculations in which accurate quantum chemistry methods were used to assign atomic poi

181 orders of magnitude faster than traditional quantum chemistry methods, they suffer from poor extensi

182 Computational quantum chemistry methods, which can be used to calculat

183 g the atmospheric conditions with high-level quantum chemistry methods.

184 lectron spectroscopy (TRPES) and theoretical quantum chemistry methods.

185 nal contributions calculated with high-level quantum chemistry methods.

186 set dependence displayed by state of the art quantum chemistry methods.

187 Quantum chemistry modeling of (19)F chemical shift diffe

188 ange molecular potentials for which accurate quantum chemistry models are unavailable, and may serve

189 ng mode combined with molecular dynamics and quantum chemistry models were used to directly quantify

190 Here, we integrate quantum chemistry, molecular dynamics, and machine learn

191 In multicomponent quantum chemistry, more than one type of particle is tre

192 l indices obtained from magnetic topological quantum chemistry (MTQC)(7), here we perform a high-thro

193 ic crystalline solids - Magnetic Topological Quantum Chemistry (MTQC).

194 nce for this case in the most common task in quantum chemistry, namely, ground-state energy estimatio

195 structure could yield critical insights into quantum chemistry, new methods for manipulating quantum

196 Here, we have analyzed the quantum chemistry of all proteinogenic and various prebi

197 directly predict molecular properties using quantum chemistry only for reference data.

198 nsity matrices, we show that either standard quantum chemistry or a second machine-learning model can

199 quantum measurement techniques tailored for quantum chemistry, particularly within the second quanti

200 and K(+)(H(2)O)(20), using both analytic and quantum-chemistry potential energy surfaces.

201 CCS determinations in better agreement with quantum chemistry predictions.

202 t protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog q

203 roaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quant

204 omputations with ab initio and semiempirical quantum chemistry programs.

205 ities (that can be efficiently obtained from quantum chemistry), provide a controlled approximation (

206 This theory of topological quantum chemistry provides a description of the universa

207 functional theory, coupled cluster or other quantum chemistry (QC) methods.

208 active learning, distributed computing, and quantum chemistry, SDDF offers a scalable, cost-effectiv

209 Quantum chemistry shielding calculations further support

210 Considering structural and quantum chemistry similarities among cuprates, this attr

211 This technique combined with quantum chemistry simulations may be used for the invest

212 Band assignments were supported by the quantum-chemistry simulations of IR probe spectra, along

213 ing constant can be determined with standard quantum chemistry software.

214 Quantum chemistry studies show that the cage structure c

215 Computational quantum chemistry studies strongly support the proposed

216 C as donors, based on both experimental and quantum chemistry studies.

217 urate results for many important problems in quantum chemistry, such as the electronic structure of m

218 Ab initio molecular dynamics and quantum chemistry techniques are used to calculate the s

219 sting example: a reaction for which standard quantum chemistry techniques have proven unexpectedly in

220 how integrative ML, docking, MD, ADMET, and quantum chemistry techniques may speed up the identifica

221 We employ standard quantum chemistry techniques to describe kinetic and mec

222 sults allow us to envision a new paradigm of quantum chemistry that shifts from the current transisto

223 model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the a

224 ters may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be

225 a combination of medicinal, structural, and quantum chemistry, thus clearly establishes that cyclopr

226 e make use of newly emerging fast methods in quantum chemistry to assess the feasibility of this prop

227 e present paper we use multi-configurational quantum chemistry to construct a computer model of a rec

228 nd K-edge absorption spectroscopy as well as quantum chemistry to determine molecular and electronic

229 difficult experimentally, but the ability of quantum chemistry to find stationary points of the free-

230 Here we use computational quantum chemistry to identify several key features of th

231 Using computational quantum chemistry to investigate the oxidative decomposi

232 cs simulations based on multiconfigurational quantum chemistry to investigate whether the merits of t

233 specificity of stereoelectronic effects from quantum chemistry to mesoscale modeling throughout molec

234 We extend Topological Quantum Chemistry to the MSGs to form a complete, real-s

235 teady rise in contributions of computational quantum chemistry to the understanding of reactivity of

236 esigned in a rational manner with the aid of quantum chemistry tools, covering the entire pH range fr

237 Using cheminformatics and quantum chemistry, we analyze the physicochemical and th

238 Using topological quantum chemistry, we calculated the band representation

239 Using multiscale quantum chemistry, we disclosed the quenching mechanism.

240 Here, using multiconfigurational quantum chemistry, we find that the photoreduction of Hg

241 ently developed formalism called topological quantum chemistry, we perform a high-throughput search o

242 2PLYP(D3)/6-311+G**//B3LYP/6-31+G* method of quantum chemistry, we unraveled the mechanism of a recen

243 re Database catalogued using the Topological Quantum Chemistry website(4,5), which provides their str

244 Our approach builds on topological quantum chemistry, which systematically classifies topol

245 face of plasma physics, material science and quantum chemistry with relevance for planetary modeling

246 ent a computational approach that integrates quantum chemistry with statistical modeling to build a p

247 rychnine structure to a modern computational quantum chemistry workflow.