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On Extracting Subfemtosecond Data from Femtosecond Quantum Dynamics Calculations: The Methane Cation.Significant nonadiabatic effects in the C + CH reaction dynamics.Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications.Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization.Low-temperature D(+) + H2 reaction: a time-dependent coupled wave-packet study in hyperspherical coordinates.Ab-initio-based global double many-body expansion potential energy surface for the electronic ground state of the ammonia molecule.Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations.Quasiclassical trajectory study of the atmospheric reaction N((2)D) + NO(X (2)Π) → O((1)D) + N(2)(X (1)Σ(g)(+)).Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces?Accurate MRCI and CC study of the most relevant stationary points and other topographical attributes for the ground-state C(2)H(2) potential energy surface.Accurate study of the two lowest singlet states of HN3: stationary structures and energetics at the MRCI complete basis set limit.Extrapolating to the one-electron basis set limit in polarizability calculations.Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water.Silane radical cation: a theoretical account on the Jahn-Teller effect at a triple degeneracy.Carbon dioxide capture with the ozone-like polynitrogen molecule Li3N3.Vibrational relaxation of highly vibrationally excited O3 in collisions with OH.Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N2O.Correction to "Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics".Cn (n=2-4): current status.Coupled 3D time-dependent wave-packet approach in hyperspherical coordinates: application to the adiabatic singlet-state(1(1)A') D(+) + H2 reaction.Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.Repulsive double many-body expansion potential energy surface for the reactions N(4S)+H2<-->NH(X3Sigma-)+H from accurate ab initio calculations.A realistic double many-body expansion potential energy surface for SO2(X1A') from a multiproperty fit to accurate ab initio energies and vibrational levels.Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D(+)+H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface.Role of (H2O)(n) (n = 2-3) Clusters on the HO2 + O3 Reaction: A Theoretical Study.The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation.CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis setsMultiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C3 revisitedCarbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical StudySimilarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fissionThe HO2 + (H2O)n + O3 reaction: an overview and recent developmentsAccurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactionsApplication of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial PropertiesMapping the HO3 ground state potential energy surface with DFT: Can we reproduce the MRCI+Q/CBS data?Modeling Cusps in Adiabatic Potential Energy SurfacesOn dipositronium and molecular hydrogen: similarities and differencesQuantum dynamics study of the X+O2 reactions on the CHIPR potential energy surface: X=Mu, H, D, TQuantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O2 + H
P50
Q31026855-ED0E6230-FDAB-4198-90E1-EFBF05706D58Q39727711-41F1FB28-A850-428B-AA6A-543E85BC4575Q39761193-BBE7DE30-0E3E-46CC-8D21-2965666044F6Q39999005-77CFA001-00E4-4092-A90B-FB9B855AAC59Q40286850-B319D19A-C8BE-45B4-A1F9-10894319D372Q41579141-08CEAE8B-E278-4C96-868C-20DFA6837C78Q42662010-020EEFF5-8FF4-4F66-BD7C-4B353DB70448Q43460977-33AD6911-8632-4474-8641-6FA9C075AF3FQ43739081-CA989791-8ADD-4ABF-BDDD-87046DBDB4F0Q44535212-8080987F-70C9-4BD2-B3A7-5C6F097E56BFQ45114887-DF11432B-3D03-4E29-A4D3-703899B8F1F8Q45259062-5FA260C5-8D1A-43DD-8449-E568929A82F6Q45736735-388CF878-E2AB-4F03-BBC6-120016D6EC20Q45817073-12F46A3B-CCDD-4DF6-B5BA-DB8CDCBE307FQ46649771-6B9B467C-6620-4BBD-8318-9693A709B159Q46715168-3BC7A096-3EA9-4C86-BB0D-1CE018B8F9A7Q46803637-68C3876C-2CF5-4587-B194-994E486B03E3Q47580323-C9A81836-7840-4600-8606-F4682F996491Q47916567-99F7AA44-09D0-44DE-B4F9-8238F2165504Q48726945-DDB1CFAB-6220-4AD0-8EE7-01E22CDDC111Q50066297-43BB8C81-4FE3-47BE-90DC-448927C661B2Q51080148-6AF141D2-4B3C-4152-B0E0-FD27AFA3268AQ51595118-3066290D-F17B-4C56-B0D8-2AE4DA296E0EQ51963587-30EAFF9E-3385-4CCC-87E2-9F3F14027E17Q52041163-D5AECB52-D55E-4931-A79F-9AFD0AEBF9D0Q53326964-39543F17-7F23-4A66-8199-791D5463BD80Q53508658-A024D29B-977A-4B70-BE73-43D03AAA5625Q53990255-F97C7C37-9E32-42F2-B7E3-85E2C7B41673Q57966307-53C823F1-6EC1-48BE-8B63-0ED1665465FAQ57966308-6921BC16-1142-44A7-A919-805167FB7057Q57966309-43A3BE27-AE8B-4974-B81E-160BA82E2030Q57966313-0E16FDB4-530B-4953-AD93-177D5357C46EQ57966317-340F019C-9A67-4AD1-9BE6-810A6B28676FQ57966319-0E95E4C8-18F0-4812-99F7-8618DF267B1AQ57966322-BB015652-9E5B-4497-BD4B-5A08E99F7D43Q57966323-5284230D-5F01-4EED-AADA-DC02B97A2E18Q57966324-DBBC6F80-056C-4F22-BF7B-A354B390E08BQ57966325-1454367D-220B-4E7B-8C42-8452BC6222F7Q57966328-E518449B-6710-401B-A204-9378CDB2AA5FQ57966329-0440F006-898E-4763-87B0-C61089C46F9D
P50
description
onderzoeker
@nl
researcher, ORCID id # 0000-0003-1501-3317
@en
name
António Varandas
@ast
António Varandas
@en
António Varandas
@es
António Varandas
@nl
type
label
António Varandas
@ast
António Varandas
@en
António Varandas
@es
António Varandas
@nl
prefLabel
António Varandas
@ast
António Varandas
@en
António Varandas
@es
António Varandas
@nl
P106
P1153
7005441891
P21
P31
P496
0000-0003-1501-3317