| Nome |
# |
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Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities, file e2188be5-fe66-4564-e053-6605fe0a49d6
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332
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Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D), file e2188be6-02fa-4564-e053-6605fe0a49d6
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254
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Stability and production of positron-diatomic molecule complexes, file e2188be5-f92d-4564-e053-6605fe0a49d6
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222
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Quantum Monte Carlo simulations of selected ammonia clusters (n=2-5): Isotope effects on the ground state of typical hydrogen bonded systems, file e2188be5-fe60-4564-e053-6605fe0a49d6
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222
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Exploring the importance of quantum effects in nucleation: The archetypical Ne_n case, file e2188be6-0039-4564-e053-6605fe0a49d6
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211
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Stability of four-unit-charge systems: A quantum Monte Carlo study, file e2188be5-fe59-4564-e053-6605fe0a49d6
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210
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Zero temperature quantum properties of small protonated water clusters (H2O)(n)H+ (n=1-5), file e2188be5-fe68-4564-e053-6605fe0a49d6
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209
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Quantum simulations of the hydrogen molecule on ammonia clusters, file e2188be6-02f9-4564-e053-6605fe0a49d6
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207
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Quantum Monte Carlo estimators for the positron-electron annihilation rate in bound and low-energy scattering states, file e2188be5-fe5f-4564-e053-6605fe0a49d6
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199
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Predicting atomic dopant solvation in helium clusters: The MgHen case, file e2188be5-fea4-4564-e053-6605fe0a49d6
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198
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Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates, file e2188be6-7e4a-4564-e053-6605fe0a49d6
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198
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Infinite swapping in curved spaces, file e2188be6-0446-4564-e053-6605fe0a49d6
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196
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Efficient calculation of low energy statistical rates for gas phase dissociation using umbrella sampling, file e2188be5-fea1-4564-e053-6605fe0a49d6
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195
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Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O(2)@He(n), file e2188be5-fe6d-4564-e053-6605fe0a49d6
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194
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Macroscopic evidences for non-Rice-Ramsperger-Kassel effects in the reaction between H3O+ and D2O: The occurrence of nonstatistical isotopic branching ratio, file e2188be6-7eb2-4564-e053-6605fe0a49d6
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192
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Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization, file e2188be5-fe5d-4564-e053-6605fe0a49d6
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190
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Improved diffusion Monte Carlo for bosonic systems using time-step extrapolation "on the fly", file e2188be5-fe61-4564-e053-6605fe0a49d6
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189
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Positron and positronium chemistry by quantum Monte Carlo. VI. The ground state of LiPs, NaPs, e(+)Be, and e(+)Mg, file e2188be5-fea3-4564-e053-6605fe0a49d6
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188
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Improved diffusion Monte Carlo propagators for bosonic systems using Ito calculus, file e2188be5-ff7b-4564-e053-6605fe0a49d6
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184
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Thermodynamic properties of ammonia clusters (NH(3))(n) n=2-11: Comparing classical and quantum simulation results for hydrogen bonded species, file e2188be5-fe9f-4564-e053-6605fe0a49d6
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178
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Effect of the cluster angular momentum J and the projectile orbital momentum L on capture probability and postcollision dynamics, file e2188be6-7748-4564-e053-6605fe0a49d6
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178
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Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation, file e2188be5-fe5b-4564-e053-6605fe0a49d6
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176
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Improved importance sampling distribution for rate constant calculation, file e2188be5-fea0-4564-e053-6605fe0a49d6
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175
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Efficient and robust quantum Monte Carlo estimate of the total and spin electron densities at nuclei, file e2188be5-fe62-4564-e053-6605fe0a49d6
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174
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Quantum Monte Carlo investigation of small He-4 clusters with a He-3 impurity, file e2188be5-f92e-4564-e053-6605fe0a49d6
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172
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Ground state and excitation dynamics in Ag doped helium clusters, file e2188be5-fe69-4564-e053-6605fe0a49d6
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171
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Orthopositronium scattering off H and He, file e2188be5-fe5e-4564-e053-6605fe0a49d6
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170
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Quantum Monte Carlo calculations of molecular electron affinities: First-row hydrides, file e2188be5-fe71-4564-e053-6605fe0a49d6
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169
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Discretization error-free estimate of low temperature statistical dissociation rates in gas phase: Applications to Lennard-Jones clusters X(13-n)Y(n) (n=0-3), file e2188be5-fe6c-4564-e053-6605fe0a49d6
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165
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Annihilation rate in positronic systems by quantum Monte Carlo: e(+)LiH as test case, file e2188be5-fe67-4564-e053-6605fe0a49d6
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164
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On possible simplifications in the theoretical description of gas phase atomic cluster dissociation, file e2188be6-7eb7-4564-e053-6605fe0a49d6
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164
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Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He-2 and He-LiH, file e2188be5-fea2-4564-e053-6605fe0a49d6
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162
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Communication: Nucleation of quantized vortex rings in 4He nanodroplets, file e2188be6-03a0-4564-e053-6605fe0a49d6
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158
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Robust wave function optimization procedures in quantum Monte Carlo methods, file e2188be5-f92b-4564-e053-6605fe0a49d6
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151
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Variational Monte Carlo calculation of dynamic multipole polarizabilities and van der Waals coefficients of the PsH system, file e2188be5-fce7-4564-e053-6605fe0a49d6
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151
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Borromean binding in H-2 with Yukawa potential: A nonadiabatic quantum Monte Carlo study, file e2188be5-fa18-4564-e053-6605fe0a49d6
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130
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Orthopositronium scattering off H and He, file e2188be5-f8f3-4564-e053-6605fe0a49d6
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118
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Structure and energetics of ammonia clusters (NH3)n (n=3-20) investigated using a rigid-polarizable model derived from ab initio calculations, file e2188be6-8207-4564-e053-6605fe0a49d6
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103
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Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment, file e2188be8-147d-4564-e053-6605fe0a49d6
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36
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Reactivity of a Cationic Alkyl Amino-Functionalized Cyclopentadienyl Aluminum Compound with Olefins: NMR Observation and Computational Investigation of the Single Propene Insertion Product into an Al-C Bond, file e2188be6-8364-4564-e053-6605fe0a49d6
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25
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Tuning Knotted Copolyelectrolyte Conformations via Solution Properties, file 95ec9f56-adc1-4765-b375-8461d570943d
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21
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Mercury clathration-driven phase transition in a luminescent bipyrazolate metal-organic framework: a multitechnique investigation, file 20749d27-0b42-4bda-ae5d-d39cb4172244
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18
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Impact of Chemically Specific Interactions between Anions and Weak Polyacids on Chain Ionization, Conformations, and Solution Energetics, file 798f46c5-9a3c-4953-863e-a19f6ea3dde6
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11
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Positronium chemistry by quantum Monte Carlo. I. Positronium-first row atom complexes, file e2188be6-b0ff-4564-e053-6605fe0a49d6
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11
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Asymmetric Phenyl Substitution: An Effective Strategy to Enhance the Photosensitizing Potential of Curcuminoids, file 3ea1de33-b319-4dc1-8dd6-ce3f7c53af54
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9
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Interpreting "acidity" as a global property controlling comonomer reactivity in olefin polymerization, file e2188be6-02df-4564-e053-6605fe0a49d6
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8
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Erratum: Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and: In silico assessment of their affinity for volatile organic compounds (New Journal of Chemistry (2020) 44 (6443-6455) DOI: 10.1039/D0NJ00259C), file 87aede7f-60bc-499b-9e50-d59309428163
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6
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Exciplexes with Ionic Dopants: Stability, Structure and Experimental Relevance of M+(2P)Hen(M=Sr, Ba), file e2188be6-0490-4564-e053-6605fe0a49d6
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2
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Vibrationally Inelastic Collision Between Li2(ν = 0) and Li: Direct and Postponed Elongation Mechanisms, file e2188be6-9ee7-4564-e053-6605fe0a49d6
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2
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Quest for Inexpensive Hydrogen Isotopic Fractionation: Do We Need 2D Quantum Confining in Porous Materials or Are Rough Surfaces Enough? The Case of Ammonia Nanoclusters, file e2188be6-9ee9-4564-e053-6605fe0a49d6
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2
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Out of Equilibrium Self-Assembly of Janus Nanoparticles: Steering It from Disordered Amorphous to 2D Patterned Aggregates, file e2188be6-bb8e-4564-e053-6605fe0a49d6
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2
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Evidences for charged hydrogen bonds on surfaces bearing weakly basic pendants: The case of PMMA–ran–PDMAEMA polymeric films, file e2188be8-0e77-4564-e053-6605fe0a49d6
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2
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Can oppositely charged polyelectrolyte stars form a gel? A simulational study, file e2188be8-17ac-4564-e053-6605fe0a49d6
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2
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On the role played by hydrogen bonding between water soluble polyacids and surfactants on their micellization as a function of pH, file ffbdedca-dd53-4b4c-94af-f1c2e05473a8
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2
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Structural properties of hydrophilic polymeric chains bearing covalently-linked hydrophobic substituents: Exploring the effects of chain length, fractional loading and hydrophobic interaction strength with coarse grained potentials and Monte Carlo simulations, file e2188be5-fe6f-4564-e053-6605fe0a49d6
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1
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Role of the metal center in the ethylene polymerization promoted by group 4 complexes supported by a tetradentate [OSSO]-type Bis(phenolato) ligand, file e2188be5-ff4f-4564-e053-6605fe0a49d6
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1
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Modulating antimicrobial activity by synthesis: dendritic copolymers based on non-quaternized 2-(dimethylamino)ethyl methacrylate by Cu-mediated ATRP, file e2188be5-ff8e-4564-e053-6605fe0a49d6
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1
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Influence of charged intramolecular hydrogen bonds in weak polyelectrolytes: A Monte Carlo study of flexible and extendible polymeric chains in solution and near charged spheres, file e2188be6-1b33-4564-e053-6605fe0a49d6
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1
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On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks, file e2188be6-1c2e-4564-e053-6605fe0a49d6
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1
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On the chemistry of ethanol on basic oxides: Revising mechanisms and intermediates in the lebedev and guerbet reactions, file e2188be6-2395-4564-e053-6605fe0a49d6
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1
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Investigating the Structural Features and Spectroscopic Properties of Bis(tetrazolato)-Based Coordination Polymers, file e2188be6-9574-4564-e053-6605fe0a49d6
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1
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On the origin and consequences of high DMAEMA reactivity ratio in ATRP copolymerization with MMA: An experimental and theoretical study(#), file e2188be7-1e2d-4564-e053-6605fe0a49d6
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1
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Hydrogen Transfer Activation via Stabilization of Coordinatively Vacant Sites: Tuning Long-Range π-System Electronic Interaction between Ru(0) and NHC Pendants, file e2188be7-327c-4564-e053-6605fe0a49d6
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1
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Impact of Charge Correlation, Chain Rigidity, and Chemical Specific Interactions on the Behavior of Weak Polyelectrolytes in Solution, file e2188be7-5b78-4564-e053-6605fe0a49d6
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1
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On the distribution of hydrophilic polyelectrolytes and their counterions around zwitterionic micelles: The possible impact on the charge density in solution, file e2188be8-1448-4564-e053-6605fe0a49d6
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1
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| Totale |
7.189 |