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分类	共搜索到 94 个相关话题(最多显示前5000个)	作者	最后发表

文献求助	求助：Toward a Combined Molecular Dynamics and Quantum ... GeraldJ.Tanoury*,SatishKumarIyemperumalSatishKumarIyemperumalEngineeringandMaterialSciences,VertexPharmaceuticalsIncorporated,50NorthernAvenue,Boston,Massachusetts02210,...	gaobinfx	2023-06-14 12:10
分子模拟	请问含有Non-adiabatic Quantum Molecular Dynamics方法的计算... 如题，阅读文献看到NA-QMD（Non-adiabaticQuantumMolecularDynamics）方法，不知道哪些计算软件含有这个方法？请告知一下，谢谢！	lixxyyzzz	2018-09-03 10:48
文献求助	求助论文全文，谢谢 Müller-Plathe§,andBarbaraKirchnerinfo'.1.'][info2]PerformanceofQuantumChemicallyDerivedCharges...MolecularDynamicsSimulationsStudyof1-n-Butyl-3-methylimidazolium...	alkane1	2017-11-30 12:34
科研资料	CRC-电子书-Metallic Systems:A Quantum Chemist's Perspective containing.molecules.will.be.presented.from.the.viewpoint....we.are.more.frequently.interested.in.molecular.properties.as.opposed.to.properties.of.extended.solids,.or,.rather,.we....	2008100266	2017-10-26 04:39
文献求助	求助论文全文，谢谢 1-Butyl-3-methylimidazoliumAcetateIonicLiquid:ACombinedQuantumChemistryCalculationandMolecularDynamicsSimulationStudyinfo'.2.'][info3]ACSAppl.Mater.Interfaces...	alkane1	2017-08-23 02:07
导师招生	PhD/Postdoc positions in advanced modeling of materials modelingatmolecular/quantumlevel.Itisdesirablethatthecandidatealsohastheexperiencein...dynamics/densityfunctionaltheory.InterestedcandidatepleasesendyourCV...	specialized	2017-08-11 08:46
文献求助	求助文献一篇 EquilibriumMolecularDynamicsSimulationsinfo'.2.'][info3]FrontiersinQuantumSystemsinChemistryandPhysicsinfo'.3.'][info4]2008info'.4.'][info5]volume18，351-361...	rzxunchang	2017-08-06 10:06
文献求助	求sd一篇，谢谢 [info1]MarcPavese.info'.1.'][info2]Centroidmoleculardynamics:Aquantumdynamicsmethodsuitablefortheparallelcomputerinfo'.2.'][info3]ParallelComputinginfo'.3.']...	xylnew	2017-06-23 01:40
文献求助	10年一篇模拟文献求助 Smith,G.D.info'.1.'][info2]Quantumchemistryandreactive(ReaxFF)moleculardynamicssimulationstudiesofmechanismsofSEIformationinlithiumionbatteriesinfo'.2.']...	再现白开水	2017-06-08 02:15
文献求助	求Journal of the Taiwan Institute of Chemical Engineers一篇 [info2]Quantumchemicalcalculations,moleculardynamicssimulationandexperimentalstudiesofusingsomeazodyesascorrosioninhibitorsforiron.Part1:Mono-azodye...	jinruifa	2017-04-23 11:05
文献求助完结子版	分子模拟文献求助 [info1]JunkoHabasakiinfo'.1.'][info2]MolecularDynamicsSimulationofAlkaliSilicatesBasedontheQuantumMechanicalPotentialSurfacesinfo'.2.'][info3]Molecular...	速度abc	2017-04-08 10:26
导师招生	PhD position at the George Washington University https://deepcarbon.net//).PrimarycomputationalmethodsincludequantumsimulationbasedonDensityFunctionalTheoryandmoleculardynamicscombinedwithadvancedsampling...	DeanPan	2017-04-04 03:09
文献求助	Structure of Isolated Tryptophyl-Glycine Dipeptide and ... Tryptophyl-Glycyl-GlycineTripeptide:?AbInitioSCC-DFTB-DMolecularDynamicsSimulationsandHigh-LevelCorrelatedabInitioQuantumChemicalCalculationsinfo'.2.'][info3]...	liyongxiu	2017-02-21 11:43
文献求助	acs 有链接 AshfordJournalofControlledRelease2017247,73-85Topologicalandquantummoleculardescriptors...inhibitors:acomputationalstudybymultiplemoleculardockingandmolecular...	lds1223	2017-02-19 03:15
文献求助	The classical and quantum dynamics of molecular spins on ... [info2]Theclassicalandquantumdynamicsofmolecularspinsongrapheneinfo'.2.'][info3]《NatureMaterials》,2016,15(2):164-168info'.3.'][info4]《NatureMaterials》,2016,...	kangye_1989	2017-01-09 08:39
文献求助	求Wiley文献一篇，有链接！ moleculardynamicssimulationsinacontinuumsolventinfo'.2.'][info3]《InternationalJournalofQuantumChemistry》,2003,93(2):139–147info'.3.'][info4]《International...	ling9802	2016-12-08 05:53
导师招生	上海大学量子与分子结构国际中心招生招聘 QuantumdynamicsandMoleculardynamicsTheprimaryobjectivesare:1.Usingcombinedquantummechanicsandmolecularmechanicstodorefinementoftheproteincrystals,and...	yongleli	2016-11-18 04:55
文献求助	Adaptive machine learning framework to ...molecular dynamics learningframeworktoaccelerateabinitiomoleculardynamicsinfo'.2.'][info3]InternationalJournalofQuantumChemistryinfo'.3.'][info4]2014info'.4.'][info5]Volume115...	alan8410	2016-11-07 05:20
文献求助	求 Nanoscience and Nanotechnology Letters 一文 (2012)[Abstract][FullText-PDF][PurchaseArticle]MolecularDynamicsStudyonRelaxationCharacteristicsofGrapheneNanoribbonsatRoomTemperatureWeidongWang,ChenglongYi,...	摩托女郎	2016-10-26 01:05
文献求助	ALKYLACRYLAMIDE)S BY MOLECULAR DYN OFPOLY(N-ALKYLACRYLAMIDE)SBYMOLECULARDYNAMICSSIMULATIONSANDQUANTUMMECHANICSCALCULATIONSinfo'.2.'][info3]J.Theor.Comput.Chem.info'.3.'][info4]2011info'.4.'][info...	拾梦南极3240	2016-10-17 10:00
外文书籍求助	98年的Theory and Application of Quantum Molecular Dynamics，... QuantumMolecularDynamicsinfo'.2.'][info3]WorldScientificPublishingCoPteLtdinfo'.3.'][info4]1998.12info'.4.'][info5]...	windsonwang	2016-09-10 11:16
导师招生	湖南大学2017年硕士博士推免生接收-2016年10月25日截止 polarizedcontinuummodelandmoleculardynamicsinvestigation.MolecularPhysics,2013,111(4),553–568.10.JiaT,ZhangWL,ChenY,CaiSL,YiHB*,Synthesis,structure,optical...	hbyi	2016-09-07 07:03