Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters James J. P. Stewart Original Paper Open access 28 November 2012 Pages: 1 - 32
Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones P. RaviBonige K. BabuSuyra P. Tewari Original Paper 10 July 2012 Pages: 33 - 48
Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method Shujuan YaoHuayong ChenShouxin Cui Original Paper 12 July 2012 Pages: 49 - 55
Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound Guo-zheng ZhaoMing Lu Original Paper 12 July 2012 Pages: 57 - 64
Rectifying behavior of charge transfer complexes of tetrakis(dimethylamino)ethene with acceptor molecules: a theoretical study Serguei Fomine Original Paper 15 July 2012 Pages: 65 - 71
MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures Huajie FengWei GaoZhenfan Sun Original Paper 15 July 2012 Pages: 73 - 82
A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes Jing-mei WangZhi-ming LiFeng-gang Tao Original Paper 19 July 2012 Pages: 83 - 95
Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits Mohammad T. BaeiAli Ahmadi PeyghanSaeede Hashemian Original Paper 20 July 2012 Pages: 97 - 107
Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study Minal MoreSwagata PahariArun Venkatnathan Original Paper 22 July 2012 Pages: 109 - 118
Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3) Anders PoulsenAnthony WilliamBrian Dymock Original Paper 22 July 2012 Pages: 119 - 130
Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene Liang BianYuanjie ShuLei Wang Original Paper 24 July 2012 Pages: 131 - 138
Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications Xiao-Hua XieWei ShenMing Li Original Paper 25 July 2012 Pages: 139 - 149
Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors Jian-Hua ZhaoHsuan-Liang LiuKung-Tien Liu Original Paper 27 July 2012 Pages: 151 - 162
Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol Shu-sen ZhaoWen-jing ShiJian-long Wang Original Paper 29 July 2012 Pages: 163 - 171
Dependence of the optical absorption and Na+ binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation Esra KasapbasiMine Yurtsever Original Paper 29 July 2012 Pages: 173 - 178
Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies Renata V. BuenoNey R. ToledoCarolina H. Andrade Original Paper 31 July 2012 Pages: 179 - 192
Performance comparison of computational methods for modeling alpha-helical structures Alexandru LupanAttila-Zsolt KunRadu Silaghi-Dumitrescu Original Paper 31 July 2012 Pages: 193 - 203
Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation Ming Wah WongHuifang XieSoo Tin Kwa Original Paper 31 July 2012 Pages: 205 - 213
Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes Nabanita SaikiaRamesh C. Deka Original Paper 03 August 2012 Pages: 215 - 226
A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors Durg Vijay SinghMadan M. GodboleKrishna Misra Original Paper 04 August 2012 Pages: 227 - 238
Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes Sarawut TontaphaVithaya RuangpornvisutiBanchob Wanno Original Paper 04 August 2012 Pages: 239 - 245
A new interaction mechanism of LiNH2 with MgH2: magnesium bond Xin YangQingzhong LiWenzuo Li Original Paper 07 August 2012 Pages: 247 - 253
Hydrogen dissociation on diene-functionalized carbon nanotubes Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Paper 08 August 2012 Pages: 255 - 261
Probing the structural and electronic properties of aluminum-sulfur Al n S m (2 ≤ n + m ≤ 6) clusters and their oxides Ming-Min ZhongXiao-Yu KuangLi-Ping Ding Original Paper 08 August 2012 Pages: 263 - 274
A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution Avinash L. PuyadGunturu Krishna ChaitanyaKotamarthi Bhanuprakash Original Paper 10 August 2012 Pages: 275 - 287
Modeling the structure and proton transfer pathways of the mutant His-107-Tyr of human carbonic anhydrase II Puspita HalderSrabani Taraphder Original Paper 10 August 2012 Pages: 289 - 298
Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase Xiao Ran ZhaoYu Jie WuWei Jun Jin Original Paper 14 August 2012 Pages: 299 - 304
Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine Wentao WangWeihua ZhuHeming Xiao Original Paper 14 August 2012 Pages: 305 - 314
Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate Daniela JosaAngeles Peña-GallegoEnrique M. Cabaleiro-Lago Original Paper 14 August 2012 Pages: 315 - 320
A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets Ernesto Chigo AnotaAlejandro Rodríguez JuárezHeriberto Hernández Cocoletzi Original Paper 15 August 2012 Pages: 321 - 328
Ab initio study of weakly bound halogen complexes: RX⋯PH3 Herbert C. GeorgEudes E. FiletiThaciana Malaspina Original Paper 16 August 2012 Pages: 329 - 336
Conformational entropy of a polymer chain grafted to rough surfaces Waldemar NowickiGrażyna NowickaAgnieszka Mańka Original Paper Open access 24 August 2012 Pages: 337 - 348
Insight into substituent effects in Cal-B catalyzed transesterification by combining experimental and theoretical approaches Zhong NiXianfu Lin Original Paper 25 August 2012 Pages: 349 - 358
Computer simulation based selection of optimal monomer for imprinting of tri-O-acetiladenosine in polymer matrix: vacuum calculations Viatcheslav V. BarkalineYana V. DouhayaAndreas Tsakalof Original Paper 28 August 2012 Pages: 359 - 369
A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases Yingting LiuNeeraj J. AgrawalRavi Radhakrishnan Original Paper 29 August 2012 Pages: 371 - 382
Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study Dhurairajan SenthilnathanAnbarasan KalaiselvanPonnambalam Venuvanalingam Original Paper 24 August 2012 Pages: 383 - 390
Carbon nanotube functionalization with carboxylic derivatives: a DFT study Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Paper 31 August 2012 Pages: 391 - 396
Quantum chemical investigation of the intra- and intermolecular proton transfer reactions and hydrogen bonding interactions in 4-amino-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione Namık Özdemir Original Paper 01 September 2012 Pages: 397 - 406
In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies Palani KirubakaranMuthusamy KarthikeyanKumpati Premkumar Original Paper 01 September 2012 Pages: 407 - 419
Structural phase transition of CdTe: an ab initio study Sebahaddin Alptekin Original Paper 02 September 2012 Pages: 421 - 426
Low-energy conformers of pamidronate and their intramolecular hydrogen bonds: a DFT and QTAIM study Masoud ArabiehMohammad Hossein Karimi-JafariMohammad Ghannadi-Maragheh Original Paper 02 September 2012 Pages: 427 - 438
Prodrugs of fumarate esters for the treatment of psoriasis and multiple sclerosis—a computational approach Rafik KaramanGhadeer DokmakSabino Aurelio Bufo Original Paper 02 September 2012 Pages: 439 - 452
A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives Qing-guo WeiWen-jing ShiJun Ren Original Paper 05 September 2012 Pages: 453 - 463
Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations Yu-Shi TianChris VerathamjamrasTatsuya Takagi Original Paper 05 September 2012 Pages: 465 - 475
Stress-induced activation of decomposition of organic explosives: a simple way to understand Chaoyang Zhang Original Paper 06 September 2012 Pages: 477 - 483