| Nome |
# |
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Understanding adsorption of hydrogen atoms on graphene, file dfa8b98e-f8bf-748b-e053-3a05fe0a3a96
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884
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Sticking of atomic hydrogen on graphene, file dfa8b99c-425c-748b-e053-3a05fe0a3a96
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462
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The effect of atomic-scale defects and dopants on graphene electronic structure, file dfa8b98f-76c2-748b-e053-3a05fe0a3a96
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361
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Dual-Route Hydrogenation of the Graphene/Ni Interface, file dfa8b99e-34f3-748b-e053-3a05fe0a3a96
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304
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Local coherent-state approximation to system-bath quantum
dynamics, file dfa8b98e-d66b-748b-e053-3a05fe0a3a96
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303
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Symmetry-induced band-gap opening in graphene superlattices, file dfa8b992-bdfb-748b-e053-3a05fe0a3a96
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276
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Quantum dynamics of hydrogen atoms on graphene. II. Sticking, file dfa8b995-0ddc-748b-e053-3a05fe0a3a96
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274
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Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system, file dfa8b992-bed2-748b-e053-3a05fe0a3a96
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254
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Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling, file dfa8b995-0ddb-748b-e053-3a05fe0a3a96
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253
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Process Modeling Issues in the Design of a Continuous-Flow Process for the Production of Ibuprofen, file dfa8b9a4-9521-748b-e053-3a05fe0a3a96
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229
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Hydrogen on silicene : Like or unlike graphene?, file dfa8b997-f19d-748b-e053-3a05fe0a3a96
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209
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Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex, file dfa8b99d-4250-748b-e053-3a05fe0a3a96
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204
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Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules, file dfa8b99e-6a0f-748b-e053-3a05fe0a3a96
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202
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Hydrogen-dimer lines and electron waveguides in graphene, file dfa8b991-2d41-748b-e053-3a05fe0a3a96
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186
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Electron transport in carbon wires in contact with Ag electrodes : a detailed first principles investigation, file dfa8b993-0ee0-748b-e053-3a05fe0a3a96
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173
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Unitary Approaches to Dissipative Quantum Dynamics, file dfa8b998-4341-748b-e053-3a05fe0a3a96
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166
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Quantum dynamical investigation of the isotope effect in H-2formation on graphite at cold collision energies, file dfa8b995-1859-748b-e053-3a05fe0a3a96
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156
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Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates, file dfa8b99e-86cc-748b-e053-3a05fe0a3a96
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145
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Kinetic model for the ammoxidation of ethanol to acetonitrile, file dfa8b99e-c2a6-748b-e053-3a05fe0a3a96
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141
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Process simulation for the design and scale up of heterogeneous catalytic process : kinetic modelling issues, file dfa8b999-902a-748b-e053-3a05fe0a3a96
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137
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Spin coupling around a carbon atom vacancy in graphene, file dfa8b991-e239-748b-e053-3a05fe0a3a96
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128
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Universal Markovian reduction of Brownian particle dynamics : communication, file dfa8b993-72db-748b-e053-3a05fe0a3a96
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123
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Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions, file dfa8b99d-50d6-748b-e053-3a05fe0a3a96
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122
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Effective enantiodiscrimination in electroanalysis based on a new inherently chiral 1,1'-binaphthyl selector directly synthesizable in enantiopure form, file dfa8b9a3-ba4a-748b-e053-3a05fe0a3a96
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101
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Understanding adsorption of hydrogen atoms on graphene, file dfa8b992-bce2-748b-e053-3a05fe0a3a96
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95
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Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays To Enhance Photocatalytic Hydrogen Production, file dfa8b99b-66f9-748b-e053-3a05fe0a3a96
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94
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Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations, file dfa8b99b-750c-748b-e053-3a05fe0a3a96
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86
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Superhydrogenation of pentacene: the reactivity of zigzag-edges, file dfa8b9a1-b84e-748b-e053-3a05fe0a3a96
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78
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Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates, file dfa8b99e-6a16-748b-e053-3a05fe0a3a96
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76
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The Different Story of π-Bonds, file dfa8b9a7-876d-748b-e053-3a05fe0a3a96
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65
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Comment on "theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers", file dfa8b99c-2abf-748b-e053-3a05fe0a3a96
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60
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Classical and quantum dynamics at surfaces : basic concepts from simple models, file dfa8b99c-f0cb-748b-e053-3a05fe0a3a96
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53
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Full quantum dynamical investigation of the Eley-Rideal reaction forming H2on a movable graphitic substrate at: T = 0 K, file dfa8b99c-4254-748b-e053-3a05fe0a3a96
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52
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Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex, file dfa8b99d-2cb9-748b-e053-3a05fe0a3a96
|
51
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Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge, file dfa8b9a4-f2af-748b-e053-3a05fe0a3a96
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50
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"Inherently Chiral" Electrode Surfaces and Media: Alternative Approaches to Enantioselective Electrochemistry, file dfa8b99a-0073-748b-e053-3a05fe0a3a96
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46
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To bend or not to bend, the dilemma of multiple bonds, file dfa8b9a3-d4db-748b-e053-3a05fe0a3a96
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45
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Communication : Universal Markovian reduction of Brownian particle dynamics, file dfa8b9a4-f1d0-748b-e053-3a05fe0a3a96
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41
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Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules, file dfa8b99e-a076-748b-e053-3a05fe0a3a96
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39
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Electron transport in carbon wires in contact with Ag electrodes : a detailed first principles investigation, file dfa8b992-f73b-748b-e053-3a05fe0a3a96
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36
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|
Quantum Dynamics with Electronic Friction, file 02028c12-74f7-44eb-a24b-ca765ab67720
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35
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Inherently Chiral Spider-Like Oligothiophenes, file dfa8b995-c78b-748b-e053-3a05fe0a3a96
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33
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"Inherently Chiral" electrodes: tools for chiral voltammetry, file dfa8b995-506c-748b-e053-3a05fe0a3a96
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31
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Quantum theory of electronic friction, file e60c3efb-127e-4366-9934-8ffe98bd033d
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29
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Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C-H Bond Activation by the Schottky Vacancy, file 87b5b8ad-1a51-40ff-81a9-112be8d349d8
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22
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"Inherently Chiral" electrodes: tools for chiral voltammetry and enantiomeric excess evaluation, file dfa8b995-5db4-748b-e053-3a05fe0a3a96
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21
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Potential-driven Chirality manifestations and impressive enantioselectivity by inherently chiral electroactive films, file dfa8b995-4348-748b-e053-3a05fe0a3a96
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20
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The thiophene-based inherently chiral monomer family grows: molecular design and electrochemical properties, file dfa8b995-6482-748b-e053-3a05fe0a3a96
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20
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Electro-active macrocyclic oligoarenes and oligoheteroarenes with stereogenic axes, file dfa8b99d-d33a-748b-e053-3a05fe0a3a96
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19
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Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method, file dfa8b9aa-5e12-748b-e053-3a05fe0a3a96
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16
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"Inherently Chiral" Electrode Surfaces and Media: Attractive Alternative Approaches to Enantioselective Electroanalysis, file dfa8b99d-b668-748b-e053-3a05fe0a3a96
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14
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Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules, file dfa8b99e-5e83-748b-e053-3a05fe0a3a96
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13
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Local-in-Time Error in Variational Quantum Dynamics, file dfa8b9a1-ef8a-748b-e053-3a05fe0a3a96
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11
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Cover Image, Volume 116, Issue 21, file dfa8b99d-57f9-748b-e053-3a05fe0a3a96
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10
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Lower Bounds for Nonrelativistic Atomic Energies, file dfa8b9aa-7027-748b-e053-3a05fe0a3a96
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10
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Bending the rules of PAH hydrogenation: the case of corannulene, file df189318-784e-4c4e-885b-3bfa989b7aa7
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9
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Inherently Chiral Spider-Like Oligothiophenes, file dfa8b995-a9ec-748b-e053-3a05fe0a3a96
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9
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Inherently Chiral Spider-Like Oligothiophenes, file dfa8b995-c78a-748b-e053-3a05fe0a3a96
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9
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|
Inherently Chiral Electrode Surfaces and Media: Attractive Alternative Approaches to Enantioselective Electroanalysis, file dfa8b999-dafe-748b-e053-3a05fe0a3a96
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9
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory, file dfa8b9aa-70f1-748b-e053-3a05fe0a3a96
|
8
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Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays To Enhance Photocatalytic Hydrogen Production, file dfa8b994-d045-748b-e053-3a05fe0a3a96
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7
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Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method, file 46b09612-c2a8-4d56-953e-8d66988c7841
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6
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NANOTECNOLOGIE, CHIMICA TEORICA E CHIMICA COMPUTAZIONALE, file dfa8b990-8710-748b-e053-3a05fe0a3a96
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6
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Comparison of an improved self-consistent lower bound theory with Lehmann’s method for low-lying eigenvalues, file dfa8b9aa-70ef-748b-e053-3a05fe0a3a96
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6
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A new wide band gap form of hydrogenated graphene, file dfa8b98f-d1c1-748b-e053-3a05fe0a3a96
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5
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Cover Image, Volume 116, Issue 21, file dfa8b998-1ebb-748b-e053-3a05fe0a3a96
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5
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Inherently chiral macrocyclic oligothiophenes : easily accessible electrosensitive cavities with outstanding enantioselection performances, file dfa8b991-885e-748b-e053-3a05fe0a3a96
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4
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A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds : structural and electronic features for potential energy applications, file dfa8b999-df13-748b-e053-3a05fe0a3a96
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4
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Strategies for High Enantioselectivity at Electrode Surfaces: Implementing Inherent Chirality in Electroactive Thin Films or Electrode|(Ionic Liquid) Interfaces, file dfa8b99a-332d-748b-e053-3a05fe0a3a96
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4
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications, file dfa8b9aa-63c6-748b-e053-3a05fe0a3a96
|
4
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|
Anomalous delocalization of resonant states in graphene & the vacancy magnetic moment, file 86b741f8-1ef5-4003-98c2-73cf04f1d438
|
3
|
|
Quantum algorithms for grid-based variational time evolution, file 8b1eed7c-c479-4e2b-ad74-8a9d1bc60193
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3
|
|
Vibrational relaxation and decoherence in structured environments : a numerical investigation, file dfa8b998-1b2c-748b-e053-3a05fe0a3a96
|
3
|
|
Hydrogen adsorption on nitrogen and boron doped graphene, file dfa8b998-502e-748b-e053-3a05fe0a3a96
|
3
|
|
"Inherently Chiral" Electrode Surfaces and Media: Attractive Approaches to Enantioselective Electrochemistry, file dfa8b99a-41a9-748b-e053-3a05fe0a3a96
|
3
|
|
Strategies for High Enantioselectivity at Electrode Surfaces: Implementing Inherent Chirality in Electroactive Thin Films or Electrode|(Ionic Liquid) Interfaces, file dfa8b99b-9978-748b-e053-3a05fe0a3a96
|
3
|
|
Comment on "theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers", file dfa8b99c-2abe-748b-e053-3a05fe0a3a96
|
3
|
|
Inherently Chiral Spider-Like Oligothiophenes, file dfa8b99e-3146-748b-e053-3a05fe0a3a96
|
3
|
|
Benzodithienyl Silanes for Organic Electronics: AIE Solid-State Blue Emitters and High Triplet Energy Charge-Transport Materials, file dfa8b9a3-dfb5-748b-e053-3a05fe0a3a96
|
3
|
|
Inherently chiral oligothiophenes with outstanding enantioselection performances, file dfa8b995-6710-748b-e053-3a05fe0a3a96
|
2
|
|
null, file dfa8b995-9861-748b-e053-3a05fe0a3a96
|
2
|
|
Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations, file dfa8b998-0a9b-748b-e053-3a05fe0a3a96
|
2
|
|
Full quantum dynamical investigation of the Eley-Rideal reaction forming H2on a movable graphitic substrate at: T = 0 K, file dfa8b99c-4252-748b-e053-3a05fe0a3a96
|
2
|
|
Sticking of atomic hydrogen on graphene, file dfa8b99c-5668-748b-e053-3a05fe0a3a96
|
2
|
|
A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds : structural and electronic features for potential energy applications, file dfa8b99d-ff95-748b-e053-3a05fe0a3a96
|
2
|
|
Kinetic model for the ammoxidation of ethanol to acetonitrile, file dfa8b99e-ef8c-748b-e053-3a05fe0a3a96
|
2
|
|
Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge, file dfa8b9a4-cc9d-748b-e053-3a05fe0a3a96
|
2
|
|
Signatures of coherent vibronic exciton dynamics and conformational control in the two-dimensional electronic spectroscopy of conjugated polymers, file 40d41dfb-aed9-4c09-b8e0-9fe539847496
|
1
|
|
Spin coupling around a carbon atom vacancy in graphene, file dfa8b991-e130-748b-e053-3a05fe0a3a96
|
1
|
|
Insights into H2 formation in space from ab initio molecular dynamics, file dfa8b993-9a6f-748b-e053-3a05fe0a3a96
|
1
|
|
Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction, file dfa8b997-f229-748b-e053-3a05fe0a3a96
|
1
|
|
Atomic-Scale Defects and Impurities in Graphene, file dfa8b998-0f0d-748b-e053-3a05fe0a3a96
|
1
|
|
Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene, file dfa8b998-1335-748b-e053-3a05fe0a3a96
|
1
|
|
Ultrafast Energy and Charge Transfer in Functional Molecular Nanoscale Aggregates, file dfa8b998-2917-748b-e053-3a05fe0a3a96
|
1
|
|
"Inherently Chiral" Electrode Surfaces and Media: Alternative Approaches to Enantioselective Electrochemistry, file dfa8b99a-0072-748b-e053-3a05fe0a3a96
|
1
|
|
"Inherently Chiral" Electrode Surfaces and Media: Alternative Approaches to Enantioselective Electrochemistry, file dfa8b99a-197c-748b-e053-3a05fe0a3a96
|
1
|
|
Electrochemistry of inherently chiral macrocyclic vs open-chain oligomers: reciprocal interactions between bibenzothiophene atropoisomeric cores?, file dfa8b99a-2c7b-748b-e053-3a05fe0a3a96
|
1
|
|
Electrochemistry of inherently chiral macrocyclic vs open-chain oligomers: reciprocal interactions between bibenzothiophene atropoisomeric cores?, file dfa8b99a-2c7e-748b-e053-3a05fe0a3a96
|
1
|
|
Classical and quantum dynamics at surfaces : basic concepts from simple models, file dfa8b99c-f0ca-748b-e053-3a05fe0a3a96
|
1
|
|
To bend or not to bend, the dilemma of multiple bonds, file dfa8b9a1-ede8-748b-e053-3a05fe0a3a96
|
1
|
| Totale |
7.215 |