| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
|
Contreras-García, Julia
|
|
2016
|
|
10 |
p. 1-14
|
artikel
|
| 2 |
Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients
|
Tashakor, Saeedeh
|
|
2017
|
|
10 |
p. 1-10
|
artikel
|
| 3 |
Abinitio study of the structural and electronic properties of Al/Mg-doped NaMO2 (M = V, Cr and Ni) for sodium-ion batteries application
|
Li, Guobao
|
|
|
|
10 |
|
artikel
|
| 4 |
Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
|
Fabiano, E.
|
|
2012
|
|
10 |
p. 1-10
|
artikel
|
| 5 |
A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration
|
Wang, Yan
|
|
2014
|
|
10 |
p. 1-10
|
artikel
|
| 6 |
A computational study of two promising tweezers
|
Sayaheen, Mohammad
|
|
|
|
10 |
|
artikel
|
| 7 |
A DFT + Umol model study of the self-interaction error in standard density functional calculations of Ni(CO)m (m = 1–4)
|
Soini, Thomas M.
|
|
2014
|
|
10 |
p. 1-9
|
artikel
|
| 8 |
Adsorption of water molecules on sodium chloride trimer
|
Liu, Cheng-Wen
|
|
2014
|
|
10 |
p. 1-10
|
artikel
|
| 9 |
A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
|
Kiarii, Ephraim Muriithi
|
|
2018
|
|
10 |
p. 1-15
|
artikel
|
| 10 |
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex
|
Zhu, Fangfang
|
|
|
|
10 |
|
artikel
|
| 11 |
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states
|
Kapil, Bharti
|
|
|
|
10 |
|
artikel
|
| 12 |
A new ab initio potential energy surface and infrared spectra for the He–CS2 complex
|
Yuan, Ting
|
|
2014
|
|
10 |
p. 1-8
|
artikel
|
| 13 |
A QM/MM study on the catalytic mechanism of pyruvate decarboxylase
|
Hou, Qianqian
|
|
2012
|
|
10 |
p. 1-9
|
artikel
|
| 14 |
Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes
|
Guo, Tingting
|
|
2017
|
|
10 |
p. 1-8
|
artikel
|
| 15 |
A stable magnetic core–shell Cu12@Au30Pt12 molecule
|
Chen, Zhao-Hua
|
|
|
|
10 |
|
artikel
|
| 16 |
A theoretical study of β-hydroxybutenyl with O2 on the HOC4H6OO· potential energy surface
|
Li, Yi-Wei
|
|
|
|
10 |
|
artikel
|
| 17 |
Atoms and bonds in molecules: topology and properties
|
Besaw, Jessica E.
|
|
2015
|
|
10 |
p. 1-15
|
artikel
|
| 18 |
Automatic routing of Goldstone diagrams using genetic algorithms
|
Herrmann, Nils
|
|
2019
|
|
10 |
p. 1-15
|
artikel
|
| 19 |
Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology
|
Tokmachev, Andrey M.
|
|
2015
|
|
10 |
p. 1-8
|
artikel
|
| 20 |
Binding free energy, energy and entropy calculations using simple model systems
|
Lai, Balder
|
|
2012
|
|
10 |
p. 1-13
|
artikel
|
| 21 |
Bond orders in metalloporphyrins
|
Swart, Marcel
|
|
|
|
10 |
|
artikel
|
| 22 |
Calculation of pore diameters in zeolites
|
Bermúdez, Diego
|
|
2017
|
|
10 |
p. 1-11
|
artikel
|
| 23 |
Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction
|
De Simone, Bruna Clara
|
|
2016
|
|
10 |
p. 1-10
|
artikel
|
| 24 |
Changing of the guard for Theoretical Chemistry Accounts
|
Pauly, Steffen
|
|
2014
|
|
10 |
p. 1
|
artikel
|
| 25 |
Chemical fixation of CO2 with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational study
|
Ali, Jemal Mohamed
|
|
|
|
10 |
|
artikel
|
| 26 |
CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations
|
Ploymeerusmee, T.
|
|
2019
|
|
10 |
p. 1-7
|
artikel
|
| 27 |
Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine
|
Tolbatov, Iogann
|
|
2014
|
|
10 |
p. 1-11
|
artikel
|
| 28 |
CompASM: an Amber-VMD alanine scanning mutagenesis plug-in
|
Ribeiro, João V.
|
|
2012
|
|
10 |
p. 1-7
|
artikel
|
| 29 |
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method
|
Lafargue-Dit-Hauret, William
|
|
|
|
10 |
|
artikel
|
| 30 |
Computational investigation on the reaction of dimethyl ether with nitric dioxide. I. Underlying mechanism and accurate energetics
|
Guan, Yulei
|
|
2019
|
|
10 |
p. 1-16
|
artikel
|
| 31 |
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex
|
Gorantla, Koteswara Rao
|
|
|
|
10 |
|
artikel
|
| 32 |
Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance
|
Paul, Satadal
|
|
2013
|
|
10 |
p. 1-10
|
artikel
|
| 33 |
Constructing soft-conjugated materials from small molecules to polymers: a theoretical study
|
Qi, Yuanyuan
|
|
2018
|
|
10 |
p. 1-11
|
artikel
|
| 34 |
Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+
|
Wu, Dan
|
|
2014
|
|
10 |
p. 1-12
|
artikel
|
| 35 |
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides
|
Joy, Sherin
|
|
2017
|
|
10 |
p. 1-9
|
artikel
|
| 36 |
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
|
Regemorter, Tanguy Van
|
|
2012
|
|
10 |
p. 1-8
|
artikel
|
| 37 |
Description of covalent bond in terms of generalized charges. The bond length
|
Dolgonosov, Anatoly M.
|
|
|
|
10 |
|
artikel
|
| 38 |
DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol
|
Pereira, Igor L. G.
|
|
2018
|
|
10 |
p. 1-10
|
artikel
|
| 39 |
DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells
|
Mestiri, Tarek
|
|
2018
|
|
10 |
p. 1-10
|
artikel
|
| 40 |
Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches
|
Zhao, Yilin
|
|
2015
|
|
10 |
p. 1-10
|
artikel
|
| 41 |
Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6
|
Malli, Gulzari L.
|
|
|
|
10 |
|
artikel
|
| 42 |
Effect of composition and distribution on structural and surface electronic properties of palladium–gold bimetallic nanoparticles: a density functional theory investigation
|
Yang, Chuang
|
|
2015
|
|
10 |
p. 1-8
|
artikel
|
| 43 |
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study
|
Hmŏk, H’Linh
|
|
|
|
10 |
|
artikel
|
| 44 |
Effects of multi-atom doping into Pt13 cluster using Ab initio method
|
Arunachalam, B.
|
|
|
|
10 |
|
artikel
|
| 45 |
Electronic properties of mixed metal rod-like group 13 nitride oligomers [RMNH]10 and [R3(RMNH)9H3] (M = Al, Ga, In; R = CH3)
|
Pomogaeva, Anna V.
|
|
2014
|
|
10 |
p. 1-9
|
artikel
|
| 46 |
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach
|
Farbodnia, Nasrin
|
|
|
|
10 |
|
artikel
|
| 47 |
Electrostatic potentials of camptothecin and its analogues
|
Lei, Jianyong
|
|
2014
|
|
10 |
p. 1-6
|
artikel
|
| 48 |
Energy, orbital and structural stacking landscape of a purine homodimer system
|
Sierański, Tomasz
|
|
|
|
10 |
|
artikel
|
| 49 |
Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical
|
Ventura, Oscar N.
|
|
2019
|
|
10 |
p. 1-14
|
artikel
|
| 50 |
Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters
|
Yao, Chang Hong
|
|
|
|
10 |
|
artikel
|
| 51 |
Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study
|
Massahi, Shokofeh
|
|
|
|
10 |
|
artikel
|
| 52 |
Excitation energies from time-dependent generalized valence bond method
|
Chatterjee, Koushik
|
|
2015
|
|
10 |
p. 1-9
|
artikel
|
| 53 |
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study
|
Rashid, Md Al Mamunur
|
|
|
|
10 |
|
artikel
|
| 54 |
Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study
|
Ouahdi, Zenab
|
|
|
|
10 |
|
artikel
|
| 55 |
Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
|
DiLabio, Gino A.
|
|
2013
|
|
10 |
p. 1-13
|
artikel
|
| 56 |
Extensive theoretical investigation: influence of the electrostatic environment on the I3−···I3− anion–anion interaction
|
Groenewald, Ferdinand
|
|
2012
|
|
10 |
p. 1-12
|
artikel
|
| 57 |
Features of molecular structure of small non-IPR fullerenes: the two isomers of C50
|
Khamatgalimov, Ayrat R.
|
|
|
|
10 |
|
artikel
|
| 58 |
Finishing (off) the Klopman–Salem model: the importance of density polarization energy
|
Guégan, Frédéric
|
|
|
|
10 |
|
artikel
|
| 59 |
First-principle-based MD description of azobenzene molecular rods
|
Pipolo, Silvio
|
|
2012
|
|
10 |
p. 1-14
|
artikel
|
| 60 |
First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces
|
Triggiani, Leonardo
|
|
2015
|
|
10 |
p. 1-11
|
artikel
|
| 61 |
Game of basis sets pinpointing charge transfer states: example for LiH
|
Leininger, Thierry
|
|
|
|
10 |
|
artikel
|
| 62 |
Geometry optimization for large systems by the elongation method
|
Liu, Kai
|
|
2012
|
|
10 |
p. 1-8
|
artikel
|
| 63 |
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation
|
Alberto, Marta E.
|
|
|
|
10 |
|
artikel
|
| 64 |
Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)
|
Alday, Benjamin
|
|
2014
|
|
10 |
p. 1-6
|
artikel
|
| 65 |
Hydrocarbon chains and rings: bond length alternation in finite molecules
|
Kürti, Jenő
|
|
2015
|
|
10 |
p. 1-8
|
artikel
|
| 66 |
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study
|
Yadav, Vivek Kumar
|
|
2018
|
|
10 |
p. 1-10
|
artikel
|
| 67 |
Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells
|
Cheng, Lei
|
|
|
|
10 |
|
artikel
|
| 68 |
Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge
|
Wang, Xia
|
|
2017
|
|
10 |
p. 1-9
|
artikel
|
| 69 |
Insight into chemical bonding of the transition metal-doped cluster Ge2M (M = Sc–Zn) series using NBO and NRT theory
|
Minh, Nguyen Duc
|
|
2018
|
|
10 |
p. 1-11
|
artikel
|
| 70 |
Intramolecular charge transfer model in fluorescence processes
|
Piedras, Alejandro
|
|
2016
|
|
10 |
p. 1-9
|
artikel
|
| 71 |
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale
|
Ghasemi, Fatemeh
|
|
|
|
10 |
|
artikel
|
| 72 |
Ions in liquid metal clusters
|
Berry, R. Stephen
|
|
2014
|
|
10 |
p. 1-9
|
artikel
|
| 73 |
Kinetic insights into ethynyl radical with isobutane and neopentane
|
Dash, Manas Ranjan
|
|
|
|
10 |
|
artikel
|
| 74 |
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory
|
Singh, Gurjot
|
|
|
|
10 |
|
artikel
|
| 75 |
Massively parallel spin–orbit configuration interaction
|
Tilson, Jeffrey L.
|
|
2014
|
|
10 |
p. 1-9
|
artikel
|
| 76 |
Microkinetic modelling in computational homogeneous catalysis and beyond
|
Sciortino, Giuseppe
|
|
|
|
10 |
|
artikel
|
| 77 |
Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers
|
Zhang, Xiao-Long
|
|
2014
|
|
10 |
p. 1-13
|
artikel
|
| 78 |
Modeling environmental effects in two-photon circular dichroism calculations
|
Prioli, Salvatore
|
|
|
|
10 |
|
artikel
|
| 79 |
Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field
|
Eggimann, Becky L.
|
|
2013
|
|
10 |
p. 1-16
|
artikel
|
| 80 |
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH
|
Lu, Dandan
|
|
|
|
10 |
|
artikel
|
| 81 |
N-methyl acetamide asymmetric vibrational activation
|
Gonzalez, José Mauricio
|
|
|
|
10 |
|
artikel
|
| 82 |
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
|
Lu, Nai-Xia
|
|
2014
|
|
10 |
p. 1-14
|
artikel
|
| 83 |
NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity
|
Mohajeri, Afshan
|
|
2017
|
|
10 |
p. 1-13
|
artikel
|
| 84 |
Numerical solution of solvent reorganization energy and its application in electron transfer reaction
|
Bi, Ting-Jun
|
|
2014
|
|
10 |
p. 1-6
|
artikel
|
| 85 |
Numerical test of SAC-CI methods for calculating vertical ionization energies
|
Corzo, H. H.
|
|
2016
|
|
10 |
p. 1-8
|
artikel
|
| 86 |
O + C2H4 potential energy surface: lowest-lying singlet at the multireference level
|
West, Aaron C.
|
|
2012
|
|
10 |
p. 1-14
|
artikel
|
| 87 |
On the aromaticity of substituted benzene
|
Patra, Shanti Gopal
|
|
|
|
10 |
|
artikel
|
| 88 |
On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond
|
Zierkiewicz, Wiktor
|
|
2017
|
|
10 |
p. 1-10
|
artikel
|
| 89 |
On the starting blocks
|
Ciofini, Ilaria
|
|
2014
|
|
10 |
p. 1
|
artikel
|
| 90 |
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
|
Wang, Yaru
|
|
|
|
10 |
|
artikel
|
| 91 |
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
|
Pantoja-Hernández, Maurizio A.
|
|
|
|
10 |
|
artikel
|
| 92 |
Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p
|
Xu, Liang
|
|
2018
|
|
10 |
p. 1-17
|
artikel
|
| 93 |
Preface to the special collection in honor of Fernand Spiegelman
|
Calvo, Florent
|
|
|
|
10 |
|
artikel
|
| 94 |
Preserving the edge magnetism of graphene nanoribbons by iodine termination: a computational study
|
Wang, Yu
|
|
2014
|
|
10 |
p. 1-6
|
artikel
|
| 95 |
QCT study of the vibrational and translational role in the H + C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions
|
Espinosa-Garcia, J.
|
|
2019
|
|
10 |
p. 1-15
|
artikel
|
| 96 |
QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II)
|
Ghiasi, Mina
|
|
|
|
10 |
|
artikel
|
| 97 |
Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant
|
Yao, Cui-Xia
|
|
2014
|
|
10 |
p. 1-6
|
artikel
|
| 98 |
Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units
|
Delgado-Montiel, Tomás
|
|
2016
|
|
10 |
p. 1-10
|
artikel
|
| 99 |
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone
|
Abdullah, Harun
|
|
|
|
10 |
|
artikel
|
| 100 |
Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical
|
Wang, Zhiping
|
|
2014
|
|
10 |
p. 1-3
|
artikel
|
| 101 |
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase
|
Cheviri, Meera
|
|
|
|
10 |
|
artikel
|
| 102 |
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles
|
Villaverde, Juan J.
|
|
|
|
10 |
|
artikel
|
| 103 |
Saying farewell and welcoming new leadership
|
Cramer, Christopher J.
|
|
2014
|
|
10 |
p. 1
|
artikel
|
| 104 |
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches
|
Adda, Abdelghani
|
|
|
|
10 |
|
artikel
|
| 105 |
Semi-segmented contraction of generally contracted basis sets by property minimization
|
Dyall, Kenneth G.
|
|
2016
|
|
10 |
p. 1-13
|
artikel
|
| 106 |
Something for nothing: improved solvation free energy prediction with Δ-learning
|
Meng, Fanwang
|
|
|
|
10 |
|
artikel
|
| 107 |
Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study
|
Ledesma-Olvera, Lydia G.
|
|
2016
|
|
10 |
p. 1-12
|
artikel
|
| 108 |
State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method
|
Liu, Shu
|
|
2014
|
|
10 |
p. 1-9
|
artikel
|
| 109 |
Stereoselective inclusion mechanism of ketoprofen into β-cyclodextrin: insights from molecular dynamics simulations and free energy calculations
|
Shi, Mingsong
|
|
2014
|
|
10 |
p. 1-12
|
artikel
|
| 110 |
Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations
|
Orešková, Gabriela
|
|
2015
|
|
10 |
p. 1-10
|
artikel
|
| 111 |
Structures and stability of adsorbed methanol on TiO2(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
|
Sun, Keju
|
|
2018
|
|
10 |
p. 1-8
|
artikel
|
| 112 |
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations
|
Sánchez S., Jonatan I.
|
|
|
|
10 |
|
artikel
|
| 113 |
Systematic treatment of spin-reactivity indicators in conceptual density functional theory
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Miranda-Quintana, Ramón Alain
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2016
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10 |
p. 1-18
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artikel
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| 114 |
Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study
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Mejía-Mazariegos, Luis
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2016
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10 |
p. 1-12
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artikel
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| 115 |
Testing exchange–correlation functionals at fractional electron numbers
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Malek, Ali
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2014
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10 |
p. 1-7
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artikel
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| 116 |
The fluorescence mechanism of a probe based on benzothiazole group to detect HClO
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Dai, Meng
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10 |
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artikel
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| 117 |
The influence of carbon dioxide cosolvent on solubility in poly(ethylene glycol)
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Huber, Michael T.
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2012
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10 |
p. 1-6
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artikel
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| 118 |
Theoretical analysis of the influence of C–H⋯O bonds on the NMR constants of uracil in DMSO
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Gester, Rodrigo
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10 |
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artikel
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| 119 |
Theoretical and experimental investigation of UV–Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications
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Cosentino, Ugo
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2017
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10 |
p. 1-10
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artikel
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| 120 |
Theoretical and experimental revision of the water bending excitation in the OH/OD + GeH4 reactions
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Espinosa-Garcia, J.
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2019
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10 |
p. 1-5
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artikel
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| 121 |
Theoretical investigation of the mechanism of ethanol to propene catalyzed by phosphorus-modified FAU zeolite
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Tong, Qiaoxian
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10 |
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artikel
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| 122 |
Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods
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Feng, Wei
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2017
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10 |
p. 1-8
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artikel
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| 123 |
Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters
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Sadhukhan, Tumpa
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2016
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10 |
p. 1-10
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artikel
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| 124 |
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study
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Doust Mohammadi, Mohsen
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10 |
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artikel
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| 125 |
Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions
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Barata-Morgado, Rute
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2013
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10 |
p. 1-11
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artikel
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| 126 |
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor
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Wang, Lili
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2014
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10 |
p. 1-8
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artikel
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| 127 |
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations
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Liu, Yang
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2014
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10 |
p. 1-11
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artikel
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| 128 |
The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters
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Yen, T. W.
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2018
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10 |
p. 1-12
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artikel
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| 129 |
Toward a quantum trajectory-based rate theory
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Hyland, Brittany L.
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2014
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10 |
p. 1-9
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artikel
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| 130 |
Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys
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Xia, Nan
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2014
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10 |
p. 1-5
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artikel
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| 131 |
Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study
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Tahri, Khadra
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2017
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10 |
p. 1-9
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artikel
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| 132 |
Unveiling the effects of doping small nickel clusters with a sulfur impurity
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Chikhaoui, Abdelaziz
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2018
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10 |
p. 1-10
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| 133 |
Vibrational distribution and dynamics study of the HCN(v1, v2, v3) product in the CN + CH4 hydrogen abstraction reaction
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Espinosa-Garcia, J.
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2017
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10 |
p. 1-12
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| 134 |
Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries
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Han, Young-Kyu
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2014
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10 |
p. 1-8
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artikel
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| 135 |
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle
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Miranda-Quintana, Ramón Alain
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10 |
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| 136 |
Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes
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Mondal, Sukanta
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2016
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p. 1-8
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| 137 |
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations
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Paul, Debolina
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10 |
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