| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures
|
Rérat, Michel
|
|
|
|
11 |
|
artikel
|
| 2 |
A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion
|
Arya, Mina
|
|
2018
|
|
11 |
p. 1-14
|
artikel
|
| 3 |
A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal
|
Brandenburg, Jan Gerit
|
|
2013
|
|
11 |
p. 1-6
|
artikel
|
| 4 |
Adsorption studies of air pollutants on α-SbP with density functional theory
|
Li, Dong
|
|
|
|
11 |
|
artikel
|
| 5 |
All-electron scalar relativistic basis sets for the 6p elements
|
Pantazis, Dimitrios A.
|
|
2012
|
|
11 |
p. 1-7
|
artikel
|
| 6 |
Analysis of a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO
|
Wang, Zhifan
|
|
2014
|
|
11 |
p. 1-7
|
artikel
|
| 7 |
An efficient optimization method for geminal-based wave functions
|
Chatterjee, Koushik
|
|
2016
|
|
11 |
p. 1-10
|
artikel
|
| 8 |
A new method to improve validity range of Lie canonical perturbation theory: with a central focus on a concept of non-blow-up region
|
Teramoto, Hiroshi
|
|
2014
|
|
11 |
p. 1-15
|
artikel
|
| 9 |
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface
|
Sun, Keju
|
|
|
|
11 |
|
artikel
|
| 10 |
A QM/MM program using frozen localized orbitals and the Huzinaga equation
|
Hégely, Bence
|
|
2015
|
|
11 |
p. 1-12
|
artikel
|
| 11 |
A reversible numerical integrator of the isokinetic equations of motion
|
Laikov, Dimitri N.
|
|
2018
|
|
11 |
p. 1-9
|
artikel
|
| 12 |
Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
|
Heßelmann, Andreas
|
|
2018
|
|
11 |
p. 1-13
|
artikel
|
| 13 |
Assessment of the TCA functional in computational chemistry and solid-state physics
|
Fabiano, E.
|
|
2015
|
|
11 |
p. 1-14
|
artikel
|
| 14 |
A theoretical investigation on conformers of imidazolinium salts
|
Ladjarafi, Abdelkader
|
|
|
|
11 |
|
artikel
|
| 15 |
A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radical
|
Gnanaprakasam, M.
|
|
2017
|
|
11 |
p. 1-17
|
artikel
|
| 16 |
A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces
|
Park, Sumin
|
|
|
|
11 |
|
artikel
|
| 17 |
A theoretical study on aza-Michael additions
|
Cador, Aël
|
|
|
|
11 |
|
artikel
|
| 18 |
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D
|
Sarma, Srutishree
|
|
|
|
11 |
|
artikel
|
| 19 |
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function
|
Buimaga-Iarinca, Luiza
|
|
|
|
11 |
|
artikel
|
| 20 |
CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding
|
Grein, Friedrich
|
|
|
|
11 |
|
artikel
|
| 21 |
Coherent spin transport in a lanthanide-binding protein
|
Matsuura, Yukihito
|
|
|
|
11 |
|
artikel
|
| 22 |
Combination of many-body perturbation theory and quantum electrodynamics
|
Lindgren, Ingvar
|
|
2015
|
|
11 |
p. 1-5
|
artikel
|
| 23 |
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study
|
Huo, Erguang
|
|
|
|
11 |
|
artikel
|
| 24 |
Complex centers of hydrogen in tin dioxide
|
Borges, P. D.
|
|
2015
|
|
11 |
p. 1-7
|
artikel
|
| 25 |
Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products
|
Salta, Zoi
|
|
2018
|
|
11 |
p. 1-12
|
artikel
|
| 26 |
Computational study of mbandakamine A: a dimeric naphthylisoquinoline alkaloid with antimalarial activity
|
Bilonda, Mireille K.
|
|
2018
|
|
11 |
p. 1-18
|
artikel
|
| 27 |
Computational study of the thermodynamic stabilities of hydrogen-bonded complexes in solution
|
Gao, Daqing
|
|
2014
|
|
11 |
p. 1-13
|
artikel
|
| 28 |
Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts
|
Jayasree, Elambalassery G.
|
|
2018
|
|
11 |
p. 1-13
|
artikel
|
| 29 |
Critical assessment of charge transfer estimates in non-covalent graphene doping
|
Gerber, Iann C.
|
|
2018
|
|
11 |
p. 1-7
|
artikel
|
| 30 |
De glaciēbus or deductive molecular mechanics of ice polymorphs
|
Tchougréeff, Andrei L.
|
|
2018
|
|
11 |
p. 1-17
|
artikel
|
| 31 |
Describing transition metal homogeneous catalysis using the random phase approximation
|
Chedid, Julianna
|
|
2018
|
|
11 |
p. 1-11
|
artikel
|
| 32 |
Determination of the collective modes from the quantum-mechanical time-correlation functions
|
Gu, Bing
|
|
2015
|
|
11 |
p. 1-9
|
artikel
|
| 33 |
Development of hydrophilicity on the proton exchange using sulfonic acid on PEEK in the presence of water: a density functional theory study
|
Kim, Taeyoon
|
|
2017
|
|
11 |
p. 1-10
|
artikel
|
| 34 |
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine
|
Benabila, Nabila
|
|
|
|
11 |
|
artikel
|
| 35 |
Diagonalization-free self-consistent field approach with localized molecular orbitals
|
Villalobos-Castro, J.
|
|
|
|
11 |
|
artikel
|
| 36 |
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study
|
Khalili, Behzad
|
|
|
|
11 |
|
artikel
|
| 37 |
Direct dynamics calculations of multiple proton transfer through hydrogen-bonded wire and the role of micro-solvation in ClONO2 + H2O → HNO3 + HOCl reactions
|
Bang, Youbin
|
|
2017
|
|
11 |
p. 1-13
|
artikel
|
| 38 |
Effects of global orbital cutoff value and numerical basis set size on accuracies of theoretical atomization energies
|
Luo, Yanjiao
|
|
2014
|
|
11 |
p. 1-11
|
artikel
|
| 39 |
Effects of microhydration on the characteristics of cation–phenol complexes
|
Campo-Cacharrón, Alba
|
|
2012
|
|
11 |
p. 1-13
|
artikel
|
| 40 |
Electronic, photophysical and redox properties of tetrapyrrolic ruthenium(II) isothiocyanato complexes and their carboxylic anchors’ effect: an implication for dye-sensitized solar cells
|
Zhang, Ming-Jing
|
|
2014
|
|
11 |
p. 1-11
|
artikel
|
| 41 |
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction
|
Allan, Neil L.
|
|
|
|
11 |
|
artikel
|
| 42 |
Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
|
Jerabek, P.
|
|
2015
|
|
11 |
p. 1
|
artikel
|
| 43 |
Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
|
Feller, David
|
|
2015
|
|
11 |
p. 1
|
artikel
|
| 44 |
Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations
|
Bagheri, Sotoodeh
|
|
2015
|
|
11 |
p. 1-8
|
artikel
|
| 45 |
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
|
Martí, Sergio
|
|
2019
|
|
11 |
p. 1-12
|
artikel
|
| 46 |
Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine
|
Ramana, P. Venkata
|
|
|
|
11 |
|
artikel
|
| 47 |
FASP: a framework for automation of Slater–Koster file parameterization
|
Lourenço, Maicon Pierre
|
|
2016
|
|
11 |
p. 1-12
|
artikel
|
| 48 |
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups
|
Goudjil, Manal
|
|
|
|
11 |
|
artikel
|
| 49 |
Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference
|
Ruiz-López, Manuel F.
|
|
2017
|
|
11 |
p. 1-2
|
artikel
|
| 50 |
Full-potential DFT study of CO dissociation on Fe–Cu cluster
|
Farsad, Maryam
|
|
2018
|
|
11 |
p. 1-9
|
artikel
|
| 51 |
Gauche effects of glucopyranose by QM/MM-MD simulations
|
Uddin, Nizam
|
|
2015
|
|
11 |
p. 1-10
|
artikel
|
| 52 |
Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme
|
Rashid, Md Al Mamunur
|
|
2015
|
|
11 |
p. 1-11
|
artikel
|
| 53 |
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals
|
Pu, Jinfeng
|
|
|
|
11 |
|
artikel
|
| 54 |
How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure
|
Finzel, K.
|
|
2013
|
|
11 |
p. 1-13
|
artikel
|
| 55 |
How the molecular face and the interaction vary as H atom approach H2 molecule
|
Zhao, Dong-Xia
|
|
2014
|
|
11 |
p. 1-12
|
artikel
|
| 56 |
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
|
Gentile, Francesco Silvio
|
|
2018
|
|
11 |
p. 1-10
|
artikel
|
| 57 |
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos
|
Chen, Rong
|
|
|
|
11 |
|
artikel
|
| 58 |
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study
|
Mandal, Debasish
|
|
|
|
11 |
|
artikel
|
| 59 |
Implementation in the Pyvib2 program of the localized mode method and application to a helicene
|
Liégeois, Vincent
|
|
2012
|
|
11 |
p. 1-15
|
artikel
|
| 60 |
Improved convergence of Hartree–Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian
|
Richings, Gareth W.
|
|
2013
|
|
11 |
p. 1-9
|
artikel
|
| 61 |
Information-theoretic space from simple atomic and molecular systems to biological and pharmacological molecules
|
Esquivel, R. O.
|
|
2016
|
|
11 |
p. 1-6
|
artikel
|
| 62 |
Insights into the chemical meanings of the reaction electronic flux
|
Morell, Christophe
|
|
2015
|
|
11 |
p. 1-7
|
artikel
|
| 63 |
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study
|
Kettouche, Hichem Sadrik
|
|
|
|
11 |
|
artikel
|
| 64 |
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid
|
Das, Subhra
|
|
|
|
11 |
|
artikel
|
| 65 |
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency
|
Vincent, Mark A.
|
|
|
|
11 |
|
artikel
|
| 66 |
ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
|
Misquitta, Alston J.
|
|
2018
|
|
11 |
p. 1-20
|
artikel
|
| 67 |
Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system
|
Bhattacharjee, Rituparna
|
|
2019
|
|
11 |
p. 1-14
|
artikel
|
| 68 |
Mechanism of thermolysis of hydroxylamino-dinitroethylenes
|
Krisyuk, B. E.
|
|
|
|
11 |
|
artikel
|
| 69 |
Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster
|
Yan, Jing
|
|
2015
|
|
11 |
p. 1-7
|
artikel
|
| 70 |
Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach
|
Zanetti-Polzi, Laura
|
|
2013
|
|
11 |
p. 1-10
|
artikel
|
| 71 |
Molecular graphs of $$\hbox {Mo}_{2n}\hbox {C}_n$$Mo2nCn (n = 1–10) clusters
|
Cruz-Olvera, Domingo
|
|
2016
|
|
11 |
p. 1-9
|
artikel
|
| 72 |
Multiple bond breaking with APSG-based correlation methods: comparison of two approaches
|
Margócsy, Ádám
|
|
2018
|
|
11 |
p. 1-13
|
artikel
|
| 73 |
N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction
|
Gorbunova, Marina
|
|
|
|
11 |
|
artikel
|
| 74 |
Naphthalene dimer and naphthalene dimer with Ar: calibration calculations and the effect of Ar on the stability and vibrational frequencies
|
Bauschlicher, Charles W.
|
|
2013
|
|
11 |
p. 1-8
|
artikel
|
| 75 |
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics
|
Spiegel, Maciej
|
|
|
|
11 |
|
artikel
|
| 76 |
New benzene dimers: a benchmark theoretical investigation
|
McNeely, J.
|
|
|
|
11 |
|
artikel
|
| 77 |
Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates
|
A. Morais, Sara. F. de
|
|
|
|
11 |
|
artikel
|
| 78 |
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations
|
Della Libera, Andrea
|
|
|
|
11 |
|
artikel
|
| 79 |
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study
|
Malček, Michal
|
|
|
|
11 |
|
artikel
|
| 80 |
On the non-integer number of particles in molecular system domains: treatment and description
|
Bochicchio, Roberto C.
|
|
2015
|
|
11 |
p. 1-9
|
artikel
|
| 81 |
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study
|
Wang, Kedi
|
|
|
|
11 |
|
artikel
|
| 82 |
On the spectral intensities of vibrational transitions in polyatomic molecules: role of electrical and mechanical anharmonicities
|
Banik, Subrata
|
|
2012
|
|
11 |
p. 1-6
|
artikel
|
| 83 |
On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes
|
Alipour, Mojtaba
|
|
2018
|
|
11 |
p. 1-14
|
artikel
|
| 84 |
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions
|
Hatanaka, M.
|
|
|
|
11 |
|
artikel
|
| 85 |
Optimized effective potentials at a glance: the effective exchange potential of Becke–Johnson applied to molecules
|
Proynov, Emil
|
|
2016
|
|
11 |
p. 1-11
|
artikel
|
| 86 |
Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation
|
Alipour, Mojtaba
|
|
|
|
11 |
|
artikel
|
| 87 |
Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel–triflate interactions
|
Lepetit, Christine
|
|
2018
|
|
11 |
p. 1-22
|
artikel
|
| 88 |
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes
|
Mendes, Rodrigo Araújo
|
|
|
|
11 |
|
artikel
|
| 89 |
Photodissociation dynamics of the $$\hbox {D}_{2}^{+}$$D2+ ion initiated by several different laser pulses
|
Halász, Gábor J.
|
|
2015
|
|
11 |
p. 1-9
|
artikel
|
| 90 |
Polarization effects on the third-order nonlinear optical properties of two polymorphs of enamine derivative
|
Ribeiro, Gabriela C.
|
|
2016
|
|
11 |
p. 1-10
|
artikel
|
| 91 |
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method
|
Ponra, Abraham
|
|
|
|
11 |
|
artikel
|
| 92 |
Probing the performances of HISS functionals for the description of excited states of molecular systems
|
Paulino Neto, Romain
|
|
2013
|
|
11 |
p. 1-7
|
artikel
|
| 93 |
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]
|
Hamza, Noorhan Ali
|
|
|
|
11 |
|
artikel
|
| 94 |
Quantum molecular dynamics simulations of liquid benzene using orbital optimization
|
Ileri, Nazar
|
|
2014
|
|
11 |
p. 1-11
|
artikel
|
| 95 |
Ranking the energy minima of the 20 natural amino acids using conceptual tools
|
Rong, Chunying
|
|
|
|
11 |
|
artikel
|
| 96 |
Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells
|
Jin, Ruifa
|
|
2018
|
|
11 |
p. 1-9
|
artikel
|
| 97 |
Relations between real molecules through abstract molecules: the reference cluster approach
|
Mezey, Paul G.
|
|
2015
|
|
11 |
p. 1-6
|
artikel
|
| 98 |
Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour
|
Chen, Long
|
|
2016
|
|
11 |
p. 1-12
|
artikel
|
| 99 |
Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions
|
Djefoulna, Victorien Hermann Haiwang
|
|
|
|
11 |
|
artikel
|
| 100 |
Scalars, vectors and tensors evolving from slabs to bulk
|
Rérat, Michel
|
|
2018
|
|
11 |
p. 1-9
|
artikel
|
| 101 |
Second-order Brillouin-Wigner perturbation theory: size-extensivity correction
|
Aksu, Hüseyin
|
|
2012
|
|
11 |
p. 1-6
|
artikel
|
| 102 |
Shortcomings of CVD modeling of SiC today
|
Danielsson, Ö.
|
|
2013
|
|
11 |
p. 1-12
|
artikel
|
| 103 |
Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage
|
Németh, Károly
|
|
2018
|
|
11 |
p. 1-10
|
artikel
|
| 104 |
Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties
|
Pal, Jagannath
|
|
|
|
11 |
|
artikel
|
| 105 |
Solubility of functionalized single-wall carbon nanotubes in water: a theoretical study
|
Díaz-Cervantes, Erik
|
|
2017
|
|
11 |
p. 1-10
|
artikel
|
| 106 |
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach
|
Montorsi, Francesco
|
|
|
|
11 |
|
artikel
|
| 107 |
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions
|
Cassam-Chenaï, Patrick
|
|
2015
|
|
11 |
p. 1-6
|
artikel
|
| 108 |
Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation
|
Silva, Telles Cardoso
|
|
2018
|
|
11 |
p. 1-13
|
artikel
|
| 109 |
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters
|
Li, Zhi
|
|
|
|
11 |
|
artikel
|
| 110 |
Studies on the structural and electronic characteristics of alkaline-earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions
|
Xi, Song Guo
|
|
|
|
11 |
|
artikel
|
| 111 |
Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory
|
Lu, Jun
|
|
|
|
11 |
|
artikel
|
| 112 |
The inverse boundary value problem: application in many-body perturbation theory
|
Surján, Péter R.
|
|
2018
|
|
11 |
p. 1-4
|
artikel
|
| 113 |
The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide
|
Kalai, Cairedine
|
|
2018
|
|
11 |
p. 1-20
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| 114 |
Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations
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Tolosa, S.
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2016
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11 |
p. 1-10
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artikel
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| 115 |
Theoretical investigation of the reaction of ethanol with ground-state Co+(3F)
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Zhang, Fengyun
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2016
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11 |
p. 1-8
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artikel
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| 116 |
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides
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Samba, Wisdom Kwaku
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11 |
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artikel
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| 117 |
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)
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Huang, Ying
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11 |
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artikel
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| 118 |
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO
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Nazari, Afsaneh
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11 |
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artikel
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| 119 |
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl
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Lu, Yao
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11 |
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artikel
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| 120 |
Theoretical simulation of experimental imaging results for the isotopic H + CH4/CD4 reactions
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Espinosa-Garcia, Joaquin
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2018
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11 |
p. 1-7
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artikel
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| 121 |
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes
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Zhang, Jianhui
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11 |
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artikel
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| 122 |
Theoretical study of the complex reaction of O(3P) with cis-2-butene
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Messaoudi, Boulanouar
|
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2013
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11 |
p. 1-7
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artikel
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| 123 |
Theoretical study of the global and local reactivity of a series of 3-aryl coumarins
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Durand-Niconoff, J. Sergio
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2016
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11 |
p. 1-11
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artikel
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| 124 |
Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and acetone
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Kayanuma, Megumi
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11 |
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artikel
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| 125 |
Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes
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Noriega, Lisset
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2019
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11 |
p. 1-12
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artikel
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| 126 |
Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
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Kungwan, Nawee
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2013
|
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11 |
p. 1-10
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artikel
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| 127 |
Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt
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Fu, ZanHui
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11 |
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artikel
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| 128 |
Thermodynamic stability of neutral and anionic PFOAs
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Hidalgo, Abdel
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2015
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11 |
p. 1-15
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artikel
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| 129 |
Thermodynamic study on the chemical vapor deposition of boron nitride from the BCl3–NH3–H2 system
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Ren, Haitao
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2014
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11 |
p. 1-13
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artikel
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| 130 |
The semiclassical propagator in fermionic Fock space
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Engl, Thomas
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|
2014
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11 |
p. 1-22
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artikel
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| 131 |
Time-dependent density functional theory study of charge transfer in collisions
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Avendaño-Franco, Guillermo
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2012
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11 |
p. 1-10
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artikel
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| 132 |
Time-independent density functional theory for degenerate excited states of Coulomb systems
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Ayers, P. W.
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2018
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11 |
p. 1-6
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artikel
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| 133 |
Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine
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Fletcher, Timothy L.
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2015
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11 |
p. 1-16
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artikel
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| 134 |
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight
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Zhang, Zhengyi
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11 |
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artikel
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| 135 |
Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory
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Kącka-Zych, Agnieszka
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2017
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11 |
p. 1-10
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artikel
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| 136 |
Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors
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Jedwabny, Wiktoria
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2018
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11 |
p. 1-11
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artikel
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| 137 |
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
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Pouchan, Claude
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11 |
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artikel
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| 138 |
Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid
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Guerrini, Michele
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11 |
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