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                             137 results found
no title author magazine year volume issue page(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
 article
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
 article
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 article
4 Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations Fabiano, E.
 2012
 10 p. 1-10
 article
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
 article
6 A computational study of two promising tweezers Sayaheen, Mohammad
10 article
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
 article
8 Adsorption of water molecules on sodium chloride trimer Liu, Cheng-Wen
 2014
 10 p. 1-10
 article
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
 article
10 A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex Zhu, Fangfang
10 article
11 Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states Kapil, Bharti
10 article
12 A new ab initio potential energy surface and infrared spectra for the He–CS2 complex Yuan, Ting
 2014
 10 p. 1-8
 article
13 A QM/MM study on the catalytic mechanism of pyruvate decarboxylase Hou, Qianqian
 2012
 10 p. 1-9
 article
14 Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes Guo, Tingting
 2017
 10 p. 1-8
 article
15 A stable magnetic core–shell Cu12@Au30Pt12 molecule Chen, Zhao-Hua
10 article
16 A theoretical study of β-hydroxybutenyl with O2 on the HOC4H6OO· potential energy surface Li, Yi-Wei
10 article
17 Atoms and bonds in molecules: topology and properties Besaw, Jessica E.
 2015
 10 p. 1-15
 article
18 Automatic routing of Goldstone diagrams using genetic algorithms Herrmann, Nils
 2019
 10 p. 1-15
 article
19 Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology Tokmachev, Andrey M.
 2015
 10 p. 1-8
 article
20 Binding free energy, energy and entropy calculations using simple model systems Lai, Balder
 2012
 10 p. 1-13
 article
21 Bond orders in metalloporphyrins Swart, Marcel
10 article
22 Calculation of pore diameters in zeolites Bermúdez, Diego
 2017
 10 p. 1-11
 article
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
 article
24 Changing of the guard for Theoretical Chemistry Accounts Pauly, Steffen
 2014
 10 p. 1
 article
25 Chemical fixation of CO2 with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational study Ali, Jemal Mohamed
10 article
26 CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations Ploymeerusmee, T.
 2019
 10 p. 1-7
 article
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
 article
28 CompASM: an Amber-VMD alanine scanning mutagenesis plug-in Ribeiro, João V.
 2012
 10 p. 1-7
 article
29 Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method Lafargue-Dit-Hauret, William
10 article
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
 article
31 Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex Gorantla, Koteswara Rao
10 article
32 Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance Paul, Satadal
 2013
 10 p. 1-10
 article
33 Constructing soft-conjugated materials from small molecules to polymers: a theoretical study Qi, Yuanyuan
 2018
 10 p. 1-11
 article
34 Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+ Wu, Dan
 2014
 10 p. 1-12
 article
35 Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides Joy, Sherin
 2017
 10 p. 1-9
 article
36 Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces Regemorter, Tanguy Van
 2012
 10 p. 1-8
 article
37 Description of covalent bond in terms of generalized charges. The bond length Dolgonosov, Anatoly M.
10 article
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
 article
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
 article
40 Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches Zhao, Yilin
 2015
 10 p. 1-10
 article
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 article
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
 article
43 Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study Hmŏk, H’Linh
10 article
44 Effects of multi-atom doping into Pt13 cluster using Ab initio method Arunachalam, B.
10 article
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
 article
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 article
47 Electrostatic potentials of camptothecin and its analogues Lei, Jianyong
 2014
 10 p. 1-6
 article
48 Energy, orbital and structural stacking landscape of a purine homodimer system Sierański, Tomasz
10 article
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
 article
50 Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters Yao, Chang Hong
10 article
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 article
52 Excitation energies from time-dependent generalized valence bond method Chatterjee, Koushik
 2015
 10 p. 1-9
 article
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 article
54 Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study Ouahdi, Zenab
10 article
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
 article
56 Extensive theoretical investigation: influence of the electrostatic environment on the I3−···I3− anion–anion interaction Groenewald, Ferdinand
 2012
 10 p. 1-12
 article
57 Features of molecular structure of small non-IPR fullerenes: the two isomers of C50 Khamatgalimov, Ayrat R.
10 article
58 Finishing (off) the Klopman–Salem model: the importance of density polarization energy Guégan, Frédéric
10 article
59 First-principle-based MD description of azobenzene molecular rods Pipolo, Silvio
 2012
 10 p. 1-14
 article
60 First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces Triggiani, Leonardo
 2015
 10 p. 1-11
 article
61 Game of basis sets pinpointing charge transfer states: example for LiH Leininger, Thierry
10 article
62 Geometry optimization for large systems by the elongation method Liu, Kai
 2012
 10 p. 1-8
 article
63 Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation Alberto, Marta E.
10 article
64 Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) Alday, Benjamin
 2014
 10 p. 1-6
 article
65 Hydrocarbon chains and rings: bond length alternation in finite molecules Kürti, Jenő
 2015
 10 p. 1-8
 article
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
 article
67 Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells Cheng, Lei
10 article
68 Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge Wang, Xia
 2017
 10 p. 1-9
 article
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
 article
70 Intramolecular charge transfer model in fluorescence processes Piedras, Alejandro
 2016
 10 p. 1-9
 article
71 Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale Ghasemi, Fatemeh
10 article
72 Ions in liquid metal clusters Berry, R. Stephen
 2014
 10 p. 1-9
 article
73 Kinetic insights into ethynyl radical with isobutane and neopentane Dash, Manas Ranjan
10 article
74 Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory Singh, Gurjot
10 article
75 Massively parallel spin–orbit configuration interaction Tilson, Jeffrey L.
 2014
 10 p. 1-9
 article
76 Microkinetic modelling in computational homogeneous catalysis and beyond Sciortino, Giuseppe
10 article
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
 article
78 Modeling environmental effects in two-photon circular dichroism calculations Prioli, Salvatore
10 article
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
 article
80 Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH Lu, Dandan
10 article
81 N-methyl acetamide asymmetric vibrational activation Gonzalez, José Mauricio
10 article
82 NO adsorption and transformation on the BaO surfaces from density functional theory calculations Lu, Nai-Xia
 2014
 10 p. 1-14
 article
83 NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity Mohajeri, Afshan
 2017
 10 p. 1-13
 article
84 Numerical solution of solvent reorganization energy and its application in electron transfer reaction Bi, Ting-Jun
 2014
 10 p. 1-6
 article
85 Numerical test of SAC-CI methods for calculating vertical ionization energies Corzo, H. H.
 2016
 10 p. 1-8
 article
86 O + C2H4 potential energy surface: lowest-lying singlet at the multireference level West, Aaron C.
 2012
 10 p. 1-14
 article
87 On the aromaticity of substituted benzene Patra, Shanti Gopal
10 article
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
 article
89 On the starting blocks Ciofini, Ilaria
 2014
 10 p. 1
 article
90 Optimal clustering for quantum refinement of biomolecular structures: Q|R#4 Wang, Yaru
10 article
91 Perturbed reactivity descriptors in the two parabolas model of fractional electron number Pantoja-Hernández, Maurizio A.
10 article
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
 article
93 Preface to the special collection in honor of Fernand Spiegelman Calvo, Florent
10 article
94 Preserving the edge magnetism of graphene nanoribbons by iodine termination: a computational study Wang, Yu
 2014
 10 p. 1-6
 article
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
 article
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 article
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
 article
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
 article
99 Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone Abdullah, Harun
10 article
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
 article
101 Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase Cheviri, Meera
10 article
102 Reactivity of alloxydim herbicide: force and reaction electronic flux profiles Villaverde, Juan J.
10 article
103 Saying farewell and welcoming new leadership Cramer, Christopher J.
 2014
 10 p. 1
 article
104 Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches Adda, Abdelghani
10 article
105 Semi-segmented contraction of generally contracted basis sets by property minimization Dyall, Kenneth G.
 2016
 10 p. 1-13
 article
106 Something for nothing: improved solvation free energy prediction with Δ-learning Meng, Fanwang
10 article
107 Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study Ledesma-Olvera, Lydia G.
 2016
 10 p. 1-12
 article
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
 article
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
 article
110 Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations Orešková, Gabriela
 2015
 10 p. 1-10
 article
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
 article
112 Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations Sánchez S., Jonatan I.
10 article
113 Systematic treatment of spin-reactivity indicators in conceptual density functional theory Miranda-Quintana, Ramón Alain
 2016
 10 p. 1-18
 article
114 Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study Mejía-Mazariegos, Luis
 2016
 10 p. 1-12
 article
115 Testing exchange–correlation functionals at fractional electron numbers Malek, Ali
 2014
 10 p. 1-7
 article
116 The fluorescence mechanism of a probe based on benzothiazole group to detect HClO Dai, Meng
10 article
117 The influence of carbon dioxide cosolvent on solubility in poly(ethylene glycol) Huber, Michael T.
 2012
 10 p. 1-6
 article
118 Theoretical analysis of the influence of C–H⋯O bonds on the NMR constants of uracil in DMSO Gester, Rodrigo
10 article
119 Theoretical and experimental investigation of UV–Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications Cosentino, Ugo
 2017
 10 p. 1-10
 article
120 Theoretical and experimental revision of the water bending excitation in the OH/OD + GeH4 reactions Espinosa-Garcia, J.
 2019
 10 p. 1-5
 article
121 Theoretical investigation of the mechanism of ethanol to propene catalyzed by phosphorus-modified FAU zeolite Tong, Qiaoxian
10 article
122 Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods Feng, Wei
 2017
 10 p. 1-8
 article
123 Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters Sadhukhan, Tumpa
 2016
 10 p. 1-10
 article
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 Doust Mohammadi, Mohsen
10 article
125 Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions Barata-Morgado, Rute
 2013
 10 p. 1-11
 article
126 Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor Wang, Lili
 2014
 10 p. 1-8
 article
127 Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations Liu, Yang
 2014
 10 p. 1-11
 article
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 Yen, T. W.
 2018
 10 p. 1-12
 article
129 Toward a quantum trajectory-based rate theory Hyland, Brittany L.
 2014
 10 p. 1-9
 article
130 Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys Xia, Nan
 2014
 10 p. 1-5
 article
131 Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study Tahri, Khadra
 2017
 10 p. 1-9
 article
132 Unveiling the effects of doping small nickel clusters with a sulfur impurity Chikhaoui, Abdelaziz
 2018
 10 p. 1-10
 article
133 Vibrational distribution and dynamics study of the HCN(v1, v2, v3) product in the CN + CH4 hydrogen abstraction reaction Espinosa-Garcia, J.
 2017
 10 p. 1-12
 article
134 Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries Han, Young-Kyu
 2014
 10 p. 1-8
 article
135 Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle Miranda-Quintana, Ramón Alain
10 article
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 Mondal, Sukanta
 2016
 10 p. 1-8
 article
137 Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations Paul, Debolina
10 article
                             137 results found
 
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