Design of task-specific ionic liquids for capturing CO₂ : A molecular orbital studyGUANGREN YU; SUOJIANG ZHANG; XIAOQIAN YAO et al.Industrial & engineering chemistry research. 2006, Vol 45, Num 8, pp 2875-2880, issn 0888-5885, 6 p.Article

Continuous symmetry measures of irreducible representations: application to molecular orbitalsALEMANY, Pere; CASANOVA, David; ALVAREZ, Santiago et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 33, pp 11816-11823, issn 1463-9076, 8 p.Article

The origin of dips for the graphene-based DNA sequencing deviceCHO, Yeonchoo; SEUNG KYU MIN; WOO YOUN KIM et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 32, pp 14293-14296, issn 1463-9076, 4 p.Article

Stabilization of the phenyl cation by hyperconjugationAPELOIG, Y; ARAD, D.Journal of the American Chemical Society. 1985, Vol 107, Num 18, pp 5285-5286, issn 0002-7863Article

Modelling of HfO₂ film deposition from Hf(MMP)4YANO, T; KAGATSUME, A; FUJIMOTO, T et al.Proceedings - Electrochemical Society. 2003, pp 437-442, issn 0161-6374, isbn 1-56677-396-2, 6 p.Conference Paper

Stereochemically active or inactive lone pair electrons in some six-coordinate, group 15 halidesWHEELER, R. A; PAVAN KUMAR, P. N. V.Journal of the American Chemical Society. 1992, Vol 114, Num 12, pp 4776-4784, issn 0002-7863Article

Singlet―Triplet and Triplet―Triplet Transitions of Asphaltene PAHs by Molecular Orbital CalculationsRUIZ-MORALES, Yosadara; MULLINS, Oliver C.Energy & fuels. 2013, Vol 27, Num SEPOCT, pp 5017-5028, issn 0887-0624, 12 p.Article

A lignification mechanismHWANG, R. H.Journal of theoretical biology. 1985, Vol 116, Num 1, pp 21-44, issn 0022-5193Article

New structural concept for carbonized coalsMARZEC, A.Energy & fuels. 1997, Vol 11, Num 4, pp 837-842, issn 0887-0624Article

Molecular orbital model of the diatom frustule : Potential for biomimeticsLOBEL, K. D; WEST, J. K; HENCH, L. L et al.Journal of materials science letters. 1996, Vol 15, Num 8, pp 648-650, issn 0261-8028Article

Chemical signed graph theorySHYI-LONG LEE; CHIUPING LI.International journal of quantum chemistry. 1994, Vol 49, Num 5, pp 639-648, issn 0020-7608Article

Transamination of γ-aminobutyric acid; a semiempirical molecular orbital study of the transaminase mechanismNERO, T. L; ISKANDER, M. N; WONG, M. G et al.Perkin transactions. 2. 1993, Num 3, pp 431-436, issn 0300-9580Article

MO-studies of enzyme reaction mechanisms. I : Model molecular orbital study of the cleavage of peptides by carboxypeptidase AALEX, A; CLARK, T.Journal of computational chemistry. 1992, Vol 13, Num 6, pp 704-717, issn 0192-8651Article

Molecular dynamics simulation of a deoxydinucleoside-drug intercalation complex : dCpG/proflavinSWAMINATHAN, S; BEVERIDGE, D. L; BERMAN, H. M et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 11, pp 4660-4665, issn 0022-3654Article

EHMO calculations for CO dissociation on supported metal catalystsXU YIN-SHENG; HONG XIAO-LE.Journal of molecular catalysis. 1985, Vol 33, Num 2, pp 179-188, issn 0304-5102Article

Molecular origins of conduction channels observed in shot-noise measurementsSOLOMON, Gemma C; GAGLIARDI, Alessio; PECCHIA, Alessandro et al.Nano letters (Print). 2006, Vol 6, Num 11, pp 2431-2437, issn 1530-6984, 7 p.Article

A new version of the program TSYM generating relativistic molecular symmetry orbitals for finite double point groupsMEYER, J; SEPP, W.-D; FRICKE, B et al.Computer physics communications. 1996, Vol 96, Num 2-3, pp 263-287, issn 0010-4655Article

Study on the structure and characteristic of dicalcium silicate with quantum chemistry calculationsFENG XIUJI; MIN XINMIN; TAO CONGXI et al.Cement and concrete research. 1994, Vol 24, Num 7, pp 1311-1316, issn 0008-8846Article

Synthese, Struktur und Diskussion der Bindungsverhältnisse des Kations [{C₆H₅PAu}₅C]^○+ = Synthesis, structure and discussion about binding properties in the cation [{(C₆H₅)₃PAu}₅C]⁺SCHERBAUM, F; GROHMANN, A; MÜLLER, G et al.Angewandte Chemie. 1989, Vol 101, Num 4, pp 464-466, issn 0044-8249, 3 p.Article

An MC SCF study of the nucleophilic addition of OH^- to ethene and formaldehydeBERNARDI, F; OLIVUCCI, M; POGGI, G et al.Chemical physics letters. 1988, Vol 144, Num 2, pp 141-144, issn 0009-2614Article

A theoretical analysis of catalytic roles by paired interacting orbitals: Pd(II)-catalyzed nucleophilic additions to C=C bondsFUJIMOTO, H; YAMASAKI, T.Journal of the American Chemical Society. 1986, Vol 108, Num 4, pp 578-581, issn 0002-7863Article

Quantitative measures of similarity between pharmacologically active compoundsBOWEN-JENKINS, P. E; RICHARDS, W. G.International journal of quantum chemistry. 1986, Vol 30, Num 6, pp 763-768, issn 0020-7608Article

Oxidation of a lignin model compound by the veratryl alcohol cation radical. Results from molecular orbital calculationsELDER, T.Holzforschung. 1997, Vol 51, Num 1, pp 47-56, issn 0018-3830Article

Non-bonding molecular orbitals and the chemistry of non-classical organic moleculesRAMSDEN, C. A.Chemical Society reviews (Print). 1994, Vol 23, Num 2, pp 111-118, issn 0306-0012Article

MNDO model structure for poly(diphenoxyphosphazene) derived from clusters of several related phosphazenesBOEHM, R. C.Journal of physical chemistry (1952). 1993, Vol 97, Num 51, pp 13877-13886, issn 0022-3654Article